Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_acetonitrile.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PW6B95D3_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-91840.inp" -scrdir="/tmp/" Default is to use a total of 6 processors: 6 via shared-memory 1 via Linda Entering Link 1 = /opt/g16/l1.exe PID= 91842. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 16-Jun-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=acetonitrile) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=2,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=2,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.7206 -1.67708 2.59569 F -3.55703 -0.78566 1.77232 F -6.94421 -0.91124 -1.44482 O -0.7813 0.23917 -1.2648 N -2.0975 1.97856 0.76651 N 1.53998 -1.07699 0.24764 N -1.89875 2.70263 -0.35475 N -3.68752 3.47702 0.77693 N 8.57848 0.95666 -1.70355 C -1.4903 -0.21966 -0.14402 C -0.88075 -1.59159 0.25913 C -1.30777 0.79469 1.0042 C -2.96725 -0.40226 -0.48385 C -0.78902 -2.52315 -0.94602 C 0.47152 -1.42643 0.88556 C -3.93249 -0.68299 0.47484 C -3.41045 -0.30205 -1.79976 C 2.63023 -0.97974 1.07887 C -5.27104 -0.8569 0.18795 C -4.74442 -0.47192 -2.14127 C -3.17563 2.44408 1.41483 C 2.37125 -1.26756 2.39125 C -5.65397 -0.74627 -1.13697 C 3.91777 -0.57709 0.50404 C -2.87613 3.58927 -0.29732 C 5.10034 -0.60186 1.24844 C 3.96536 -0.15238 -0.8269 C 6.29863 -0.20772 0.68564 C 5.16004 0.2428 -1.39858 C 6.33635 0.21908 -0.64518 C 7.57369 0.62618 -1.23015 H -1.55218 -2.01482 1.00888 H -0.25497 1.07006 1.04216 H -1.60569 0.38065 1.96253 H -0.09219 -2.10809 -1.66952 H -1.76407 -2.6391 -1.41666 H -0.43236 -3.50422 -0.63713 H -0.97924 1.18588 -1.35616 H -2.6744 -0.09032 -2.56099 H -5.98627 -1.06665 0.96782 H -5.08321 -0.39376 -3.16334 H -3.53815 2.00164 2.32769 H 3.04556 -1.25608 3.22985 H -2.99928 4.3429 -1.05652 H 5.08932 -0.94135 2.27506 H 3.04779 -0.13741 -1.39663 H 7.21034 -0.23064 1.26498 H 5.19189 0.57249 -2.42712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7463 estimate D2E/DX2 ! ! R2 R(1,22) 1.7129 estimate D2E/DX2 ! ! R3 R(2,16) 1.3546 estimate D2E/DX2 ! ! R4 R(3,23) 1.3367 estimate D2E/DX2 ! ! R5 R(4,10) 1.4033 estimate D2E/DX2 ! ! R6 R(4,38) 0.9715 estimate D2E/DX2 ! ! R7 R(5,7) 1.3494 estimate D2E/DX2 ! ! R8 R(5,12) 1.4428 estimate D2E/DX2 ! ! R9 R(5,21) 1.3414 estimate D2E/DX2 ! ! R10 R(6,15) 1.2925 estimate D2E/DX2 ! ! R11 R(6,18) 1.3744 estimate D2E/DX2 ! ! R12 R(7,25) 1.3209 estimate D2E/DX2 ! ! R13 R(8,21) 1.3175 estimate D2E/DX2 ! ! R14 R(8,25) 1.3509 estimate D2E/DX2 ! ! R15 R(9,31) 1.1588 estimate D2E/DX2 ! ! R16 R(10,11) 1.5544 estimate D2E/DX2 ! ! R17 R(10,12) 1.5429 estimate D2E/DX2 ! ! R18 R(10,13) 1.5265 estimate D2E/DX2 ! ! R19 R(11,14) 1.526 estimate D2E/DX2 ! ! R20 R(11,15) 1.4994 estimate D2E/DX2 ! ! R21 R(11,32) 1.0918 estimate D2E/DX2 ! ! R22 R(12,33) 1.0889 estimate D2E/DX2 ! ! R23 R(12,34) 1.0856 estimate D2E/DX2 ! ! R24 R(13,16) 1.3891 estimate D2E/DX2 ! ! R25 R(13,17) 1.3922 estimate D2E/DX2 ! ! R26 R(14,35) 1.0869 estimate D2E/DX2 ! ! R27 R(14,36) 1.0889 estimate D2E/DX2 ! ! R28 R(14,37) 1.0886 estimate D2E/DX2 ! ! R29 R(16,19) 1.38 estimate D2E/DX2 ! ! R30 R(17,20) 1.3874 estimate D2E/DX2 ! ! R31 R(17,39) 1.0798 estimate D2E/DX2 ! ! R32 R(18,22) 1.3683 estimate D2E/DX2 ! ! R33 R(18,24) 1.4664 estimate D2E/DX2 ! ! R34 R(19,23) 1.3836 estimate D2E/DX2 ! ! R35 R(19,40) 1.0788 estimate D2E/DX2 ! ! R36 R(20,23) 1.3825 estimate D2E/DX2 ! ! R37 R(20,41) 1.0796 estimate D2E/DX2 ! ! R38 R(21,42) 1.0773 estimate D2E/DX2 ! ! R39 R(22,43) 1.0761 estimate D2E/DX2 ! ! R40 R(24,26) 1.3976 estimate D2E/DX2 ! ! R41 R(24,27) 1.3979 estimate D2E/DX2 ! ! R42 R(25,44) 1.0768 estimate D2E/DX2 ! ! R43 R(26,28) 1.3813 estimate D2E/DX2 ! ! R44 R(26,45) 1.0814 estimate D2E/DX2 ! ! R45 R(27,29) 1.3821 estimate D2E/DX2 ! ! R46 R(27,46) 1.0802 estimate D2E/DX2 ! ! R47 R(28,30) 1.3981 estimate D2E/DX2 ! ! R48 R(28,47) 1.0805 estimate D2E/DX2 ! ! R49 R(29,30) 1.3971 estimate D2E/DX2 ! ! R50 R(29,48) 1.0806 estimate D2E/DX2 ! ! R51 R(30,31) 1.4279 estimate D2E/DX2 ! ! A1 A(15,1,22) 89.2125 estimate D2E/DX2 ! ! A2 A(10,4,38) 106.9053 estimate D2E/DX2 ! ! A3 A(7,5,12) 119.7709 estimate D2E/DX2 ! ! A4 A(7,5,21) 109.4965 estimate D2E/DX2 ! ! A5 A(12,5,21) 130.1701 estimate D2E/DX2 ! ! A6 A(15,6,18) 112.1088 estimate D2E/DX2 ! ! A7 A(5,7,25) 102.4193 estimate D2E/DX2 ! ! A8 A(21,8,25) 102.5211 estimate D2E/DX2 ! ! A9 A(4,10,11) 107.3127 estimate D2E/DX2 ! ! A10 A(4,10,12) 108.6402 estimate D2E/DX2 ! ! A11 A(4,10,13) 110.4962 estimate D2E/DX2 ! ! A12 A(11,10,12) 109.9275 estimate D2E/DX2 ! ! A13 A(11,10,13) 109.3644 estimate D2E/DX2 ! ! A14 A(12,10,13) 111.0243 estimate D2E/DX2 ! ! A15 A(10,11,14) 110.949 estimate D2E/DX2 ! ! A16 A(10,11,15) 111.3946 estimate D2E/DX2 ! ! A17 A(10,11,32) 106.2048 estimate D2E/DX2 ! ! A18 A(14,11,15) 110.0582 estimate D2E/DX2 ! ! A19 A(14,11,32) 110.0382 estimate D2E/DX2 ! ! A20 A(15,11,32) 108.0843 estimate D2E/DX2 ! ! A21 A(5,12,10) 110.6147 estimate D2E/DX2 ! ! A22 A(5,12,33) 109.1141 estimate D2E/DX2 ! ! A23 A(5,12,34) 107.9476 estimate D2E/DX2 ! ! A24 A(10,12,33) 107.8534 estimate D2E/DX2 ! ! A25 A(10,12,34) 111.9462 estimate D2E/DX2 ! ! A26 A(33,12,34) 109.3298 estimate D2E/DX2 ! ! A27 A(10,13,16) 122.8778 estimate D2E/DX2 ! ! A28 A(10,13,17) 120.6528 estimate D2E/DX2 ! ! A29 A(16,13,17) 116.4675 estimate D2E/DX2 ! ! A30 A(11,14,35) 109.3367 estimate D2E/DX2 ! ! A31 A(11,14,36) 110.6422 estimate D2E/DX2 ! ! A32 A(11,14,37) 110.2278 estimate D2E/DX2 ! ! A33 A(35,14,36) 109.0903 estimate D2E/DX2 ! ! A34 A(35,14,37) 108.8437 estimate D2E/DX2 ! ! A35 A(36,14,37) 108.666 estimate D2E/DX2 ! ! A36 A(1,15,6) 113.8425 estimate D2E/DX2 ! ! A37 A(1,15,11) 121.464 estimate D2E/DX2 ! ! A38 A(6,15,11) 124.6867 estimate D2E/DX2 ! ! A39 A(2,16,13) 118.9317 estimate D2E/DX2 ! ! A40 A(2,16,19) 117.2863 estimate D2E/DX2 ! ! A41 A(13,16,19) 123.7802 estimate D2E/DX2 ! ! A42 A(13,17,20) 122.0012 estimate D2E/DX2 ! ! A43 A(13,17,39) 117.6103 estimate D2E/DX2 ! ! A44 A(20,17,39) 120.3876 estimate D2E/DX2 ! ! A45 A(6,18,22) 114.5223 estimate D2E/DX2 ! ! A46 A(6,18,24) 118.6096 estimate D2E/DX2 ! ! A47 A(22,18,24) 126.8647 estimate D2E/DX2 ! ! A48 A(16,19,23) 117.2243 estimate D2E/DX2 ! ! A49 A(16,19,40) 121.1525 estimate D2E/DX2 ! ! A50 A(23,19,40) 121.6229 estimate D2E/DX2 ! ! A51 A(17,20,23) 118.5591 estimate D2E/DX2 ! ! A52 A(17,20,41) 121.7281 estimate D2E/DX2 ! ! A53 A(23,20,41) 119.7128 estimate D2E/DX2 ! ! A54 A(5,21,8) 110.5081 estimate D2E/DX2 ! ! A55 A(5,21,42) 122.5129 estimate D2E/DX2 ! ! A56 A(8,21,42) 126.9789 estimate D2E/DX2 ! ! A57 A(1,22,18) 110.3129 estimate D2E/DX2 ! ! A58 A(1,22,43) 120.8881 estimate D2E/DX2 ! ! A59 A(18,22,43) 128.7982 estimate D2E/DX2 ! ! A60 A(3,23,19) 118.5438 estimate D2E/DX2 ! ! A61 A(3,23,20) 119.4889 estimate D2E/DX2 ! ! A62 A(19,23,20) 121.9672 estimate D2E/DX2 ! ! A63 A(18,24,26) 121.9574 estimate D2E/DX2 ! ! A64 A(18,24,27) 119.1144 estimate D2E/DX2 ! ! A65 A(26,24,27) 118.9279 estimate D2E/DX2 ! ! A66 A(7,25,8) 115.0384 estimate D2E/DX2 ! ! A67 A(7,25,44) 121.585 estimate D2E/DX2 ! ! A68 A(8,25,44) 123.3757 estimate D2E/DX2 ! ! A69 A(24,26,28) 120.7954 estimate D2E/DX2 ! ! A70 A(24,26,45) 120.173 estimate D2E/DX2 ! ! A71 A(28,26,45) 119.0287 estimate D2E/DX2 ! ! A72 A(24,27,29) 120.6716 estimate D2E/DX2 ! ! A73 A(24,27,46) 118.5208 estimate D2E/DX2 ! ! A74 A(29,27,46) 120.8073 estimate D2E/DX2 ! ! A75 A(26,28,30) 119.8912 estimate D2E/DX2 ! ! A76 A(26,28,47) 120.4979 estimate D2E/DX2 ! ! A77 A(30,28,47) 119.6103 estimate D2E/DX2 ! ! A78 A(27,29,30) 119.9922 estimate D2E/DX2 ! ! A79 A(27,29,48) 120.4258 estimate D2E/DX2 ! ! A80 A(30,29,48) 119.582 estimate D2E/DX2 ! ! A81 A(28,30,29) 119.7209 estimate D2E/DX2 ! ! A82 A(28,30,31) 120.0248 estimate D2E/DX2 ! ! A83 A(29,30,31) 120.2542 estimate D2E/DX2 ! ! A84 L(9,31,30,47,-1) 179.9296 estimate D2E/DX2 ! ! A85 L(9,31,30,47,-2) 179.9763 estimate D2E/DX2 ! ! D1 D(22,1,15,6) 0.2969 estimate D2E/DX2 ! ! D2 D(22,1,15,11) -178.8009 estimate D2E/DX2 ! ! D3 D(15,1,22,18) -0.2661 estimate D2E/DX2 ! ! D4 D(15,1,22,43) 179.4232 estimate D2E/DX2 ! ! D5 D(38,4,10,11) -163.9496 estimate D2E/DX2 ! ! D6 D(38,4,10,12) -45.1392 estimate D2E/DX2 ! ! D7 D(38,4,10,13) 76.887 estimate D2E/DX2 ! ! D8 D(12,5,7,25) 173.2606 estimate D2E/DX2 ! ! D9 D(21,5,7,25) 1.0084 estimate D2E/DX2 ! ! D10 D(7,5,12,10) -58.6249 estimate D2E/DX2 ! ! D11 D(7,5,12,33) 59.8668 estimate D2E/DX2 ! ! D12 D(7,5,12,34) 178.5843 estimate D2E/DX2 ! ! D13 D(21,5,12,10) 111.8018 estimate D2E/DX2 ! ! D14 D(21,5,12,33) -129.7065 estimate D2E/DX2 ! ! D15 D(21,5,12,34) -10.989 estimate D2E/DX2 ! ! D16 D(7,5,21,8) -1.3907 estimate D2E/DX2 ! ! D17 D(7,5,21,42) 178.516 estimate D2E/DX2 ! ! D18 D(12,5,21,8) -172.5818 estimate D2E/DX2 ! ! D19 D(12,5,21,42) 7.325 estimate D2E/DX2 ! ! D20 D(18,6,15,1) -0.2379 estimate D2E/DX2 ! ! D21 D(18,6,15,11) 178.8262 estimate D2E/DX2 ! ! D22 D(15,6,18,22) 0.0249 estimate D2E/DX2 ! ! D23 D(15,6,18,24) -179.3373 estimate D2E/DX2 ! ! D24 D(5,7,25,8) -0.3376 estimate D2E/DX2 ! ! D25 D(5,7,25,44) 179.3299 estimate D2E/DX2 ! ! D26 D(25,8,21,5) 1.0916 estimate D2E/DX2 ! ! D27 D(25,8,21,42) -178.8099 estimate D2E/DX2 ! ! D28 D(21,8,25,7) -0.4593 estimate D2E/DX2 ! ! D29 D(21,8,25,44) 179.8799 estimate D2E/DX2 ! ! D30 D(4,10,11,14) -50.4346 estimate D2E/DX2 ! ! D31 D(4,10,11,15) 72.5507 estimate D2E/DX2 ! ! D32 D(4,10,11,32) -169.9949 estimate D2E/DX2 ! ! D33 D(12,10,11,14) -168.4118 estimate D2E/DX2 ! ! D34 D(12,10,11,15) -45.4265 estimate D2E/DX2 ! ! D35 D(12,10,11,32) 72.0279 estimate D2E/DX2 ! ! D36 D(13,10,11,14) 69.4534 estimate D2E/DX2 ! ! D37 D(13,10,11,15) -167.5613 estimate D2E/DX2 ! ! D38 D(13,10,11,32) -50.1069 estimate D2E/DX2 ! ! D39 D(4,10,12,5) 74.578 estimate D2E/DX2 ! ! D40 D(4,10,12,33) -44.678 estimate D2E/DX2 ! ! D41 D(4,10,12,34) -164.9896 estimate D2E/DX2 ! ! D42 D(11,10,12,5) -168.27 estimate D2E/DX2 ! ! D43 D(11,10,12,33) 72.4741 estimate D2E/DX2 ! ! D44 D(11,10,12,34) -47.8376 estimate D2E/DX2 ! ! D45 D(13,10,12,5) -47.1261 estimate D2E/DX2 ! ! D46 D(13,10,12,33) -166.382 estimate D2E/DX2 ! ! D47 D(13,10,12,34) 73.3063 estimate D2E/DX2 ! ! D48 D(4,10,13,16) -171.6176 estimate D2E/DX2 ! ! D49 D(4,10,13,17) 8.8949 estimate D2E/DX2 ! ! D50 D(11,10,13,16) 70.4697 estimate D2E/DX2 ! ! D51 D(11,10,13,17) -109.0178 estimate D2E/DX2 ! ! D52 D(12,10,13,16) -51.0047 estimate D2E/DX2 ! ! D53 D(12,10,13,17) 129.5078 estimate D2E/DX2 ! ! D54 D(10,11,14,35) 64.6946 estimate D2E/DX2 ! ! D55 D(10,11,14,36) -55.4765 estimate D2E/DX2 ! ! D56 D(10,11,14,37) -175.695 estimate D2E/DX2 ! ! D57 D(15,11,14,35) -59.0585 estimate D2E/DX2 ! ! D58 D(15,11,14,36) -179.2296 estimate D2E/DX2 ! ! D59 D(15,11,14,37) 60.5519 estimate D2E/DX2 ! ! D60 D(32,11,14,35) -178.0659 estimate D2E/DX2 ! ! D61 D(32,11,14,36) 61.763 estimate D2E/DX2 ! ! D62 D(32,11,14,37) -58.4555 estimate D2E/DX2 ! ! D63 D(10,11,15,1) 108.0594 estimate D2E/DX2 ! ! D64 D(10,11,15,6) -70.937 estimate D2E/DX2 ! ! D65 D(14,11,15,1) -128.447 estimate D2E/DX2 ! ! D66 D(14,11,15,6) 52.5566 estimate D2E/DX2 ! ! D67 D(32,11,15,1) -8.2512 estimate D2E/DX2 ! ! D68 D(32,11,15,6) 172.7524 estimate D2E/DX2 ! ! D69 D(10,13,16,2) 0.779 estimate D2E/DX2 ! ! D70 D(10,13,16,19) -179.7291 estimate D2E/DX2 ! ! D71 D(17,13,16,2) -179.7135 estimate D2E/DX2 ! ! D72 D(17,13,16,19) -0.2216 estimate D2E/DX2 ! ! D73 D(10,13,17,20) 179.5526 estimate D2E/DX2 ! ! D74 D(10,13,17,39) -0.1127 estimate D2E/DX2 ! ! D75 D(16,13,17,20) 0.0334 estimate D2E/DX2 ! ! D76 D(16,13,17,39) -179.6319 estimate D2E/DX2 ! ! D77 D(2,16,19,23) 179.7394 estimate D2E/DX2 ! ! D78 D(2,16,19,40) -0.0428 estimate D2E/DX2 ! ! D79 D(13,16,19,23) 0.2398 estimate D2E/DX2 ! ! D80 D(13,16,19,40) -179.5424 estimate D2E/DX2 ! ! D81 D(13,17,20,23) 0.1217 estimate D2E/DX2 ! ! D82 D(13,17,20,41) -179.9669 estimate D2E/DX2 ! ! D83 D(39,17,20,23) 179.7779 estimate D2E/DX2 ! ! D84 D(39,17,20,41) -0.3107 estimate D2E/DX2 ! ! D85 D(6,18,22,1) 0.1985 estimate D2E/DX2 ! ! D86 D(6,18,22,43) -179.4593 estimate D2E/DX2 ! ! D87 D(24,18,22,1) 179.4987 estimate D2E/DX2 ! ! D88 D(24,18,22,43) -0.1592 estimate D2E/DX2 ! ! D89 D(6,18,24,26) -172.5959 estimate D2E/DX2 ! ! D90 D(6,18,24,27) 7.5663 estimate D2E/DX2 ! ! D91 D(22,18,24,26) 8.1294 estimate D2E/DX2 ! ! D92 D(22,18,24,27) -171.7084 estimate D2E/DX2 ! ! D93 D(16,19,23,3) 179.9342 estimate D2E/DX2 ! ! D94 D(16,19,23,20) -0.069 estimate D2E/DX2 ! ! D95 D(40,19,23,3) -0.2847 estimate D2E/DX2 ! ! D96 D(40,19,23,20) 179.7122 estimate D2E/DX2 ! ! D97 D(17,20,23,3) 179.8931 estimate D2E/DX2 ! ! D98 D(17,20,23,19) -0.1037 estimate D2E/DX2 ! ! D99 D(41,20,23,3) -0.0201 estimate D2E/DX2 ! ! D100 D(41,20,23,19) 179.983 estimate D2E/DX2 ! ! D101 D(18,24,26,28) -179.5096 estimate D2E/DX2 ! ! D102 D(18,24,26,45) 1.1084 estimate D2E/DX2 ! ! D103 D(27,24,26,28) 0.3286 estimate D2E/DX2 ! ! D104 D(27,24,26,45) -179.0534 estimate D2E/DX2 ! ! D105 D(18,24,27,29) 179.565 estimate D2E/DX2 ! ! D106 D(18,24,27,46) -0.2593 estimate D2E/DX2 ! ! D107 D(26,24,27,29) -0.2778 estimate D2E/DX2 ! ! D108 D(26,24,27,46) 179.8979 estimate D2E/DX2 ! ! D109 D(24,26,28,30) -0.1586 estimate D2E/DX2 ! ! D110 D(24,26,28,47) -179.8793 estimate D2E/DX2 ! ! D111 D(45,26,28,30) 179.2304 estimate D2E/DX2 ! ! D112 D(45,26,28,47) -0.4904 estimate D2E/DX2 ! ! D113 D(24,27,29,30) 0.0581 estimate D2E/DX2 ! ! D114 D(24,27,29,48) -179.863 estimate D2E/DX2 ! ! D115 D(46,27,29,30) 179.8784 estimate D2E/DX2 ! ! D116 D(46,27,29,48) -0.0427 estimate D2E/DX2 ! ! D117 D(26,28,30,29) -0.0661 estimate D2E/DX2 ! ! D118 D(26,28,30,31) -179.9523 estimate D2E/DX2 ! ! D119 D(47,28,30,29) 179.6572 estimate D2E/DX2 ! ! D120 D(47,28,30,31) -0.2291 estimate D2E/DX2 ! ! D121 D(27,29,30,28) 0.116 estimate D2E/DX2 ! ! D122 D(27,29,30,31) -179.998 estimate D2E/DX2 ! ! D123 D(48,29,30,28) -179.9623 estimate D2E/DX2 ! ! D124 D(48,29,30,31) -0.0763 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=5.00D-06 GrdErr=5.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.720599 -1.677082 2.595690 2 9 0 -3.557027 -0.785663 1.772315 3 9 0 -6.944214 -0.911236 -1.444818 4 8 0 -0.781295 0.239170 -1.264797 5 7 0 -2.097504 1.978557 0.766511 6 7 0 1.539975 -1.076988 0.247640 7 7 0 -1.898746 2.702633 -0.354747 8 7 0 -3.687515 3.477020 0.776933 9 7 0 8.578478 0.956660 -1.703550 10 6 0 -1.490299 -0.219664 -0.144022 11 6 0 -0.880746 -1.591587 0.259129 12 6 0 -1.307771 0.794685 1.004198 13 6 0 -2.967248 -0.402257 -0.483845 14 6 0 -0.789022 -2.523154 -0.946023 15 6 0 0.471515 -1.426431 0.885559 16 6 0 -3.932485 -0.682992 0.474842 17 6 0 -3.410447 -0.302049 -1.799762 18 6 0 2.630230 -0.979736 1.078873 19 6 0 -5.271044 -0.856896 0.187949 20 6 0 -4.744419 -0.471918 -2.141267 21 6 0 -3.175633 2.444079 1.414827 22 6 0 2.371254 -1.267558 2.391253 23 6 0 -5.653975 -0.746273 -1.136971 24 6 0 3.917768 -0.577090 0.504036 25 6 0 -2.876130 3.589273 -0.297320 26 6 0 5.100345 -0.601860 1.248438 27 6 0 3.965359 -0.152375 -0.826904 28 6 0 6.298626 -0.207723 0.685640 29 6 0 5.160041 0.242799 -1.398577 30 6 0 6.336353 0.219081 -0.645176 31 6 0 7.573691 0.626179 -1.230148 32 1 0 -1.552177 -2.014816 1.008877 33 1 0 -0.254974 1.070061 1.042156 34 1 0 -1.605688 0.380653 1.962527 35 1 0 -0.092190 -2.108087 -1.669522 36 1 0 -1.764065 -2.639104 -1.416657 37 1 0 -0.432362 -3.504218 -0.637127 38 1 0 -0.979237 1.185881 -1.356162 39 1 0 -2.674404 -0.090315 -2.560992 40 1 0 -5.986271 -1.066649 0.967822 41 1 0 -5.083213 -0.393755 -3.163337 42 1 0 -3.538150 2.001641 2.327691 43 1 0 3.045557 -1.256076 3.229845 44 1 0 -2.999276 4.342904 -1.056523 45 1 0 5.089320 -0.941352 2.275055 46 1 0 3.047785 -0.137412 -1.396632 47 1 0 7.210344 -0.230636 1.264975 48 1 0 5.191885 0.572492 -2.427121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446421 0.000000 3 F 8.698367 4.673195 0.000000 4 O 4.564106 4.240167 6.271954 0.000000 5 N 4.965007 3.283712 6.060650 2.980618 0.000000 6 N 2.558286 5.328127 8.652939 3.067252 4.778790 7 N 5.894739 4.409365 6.301194 2.854039 1.349448 8 N 7.021689 4.379301 5.899073 4.806085 2.184865 9 N 9.336291 12.743148 15.636814 9.397481 11.005547 10 C 3.810270 2.874729 5.649383 1.403336 2.455594 11 C 2.833925 3.178321 6.334979 2.384096 3.805767 12 C 3.571661 2.854235 6.377879 2.394601 1.442819 13 C 4.970808 2.363281 4.122959 2.408258 2.826326 14 C 3.941894 4.250893 6.382277 2.780667 4.991022 15 C 1.746258 4.174455 7.790322 2.994627 4.267080 16 C 5.209357 1.354602 3.578785 3.715740 3.245931 17 C 6.186781 3.607645 3.603415 2.737069 3.675696 18 C 2.536477 6.229019 9.901701 4.314745 5.585744 19 C 6.509202 2.335197 2.338456 4.844551 4.294867 20 C 7.331958 4.101763 2.348859 4.120704 4.633159 21 C 5.793016 3.271772 5.799820 4.216025 1.341412 22 C 1.712941 5.979952 10.080692 5.057222 5.757330 23 C 7.445425 3.586459 1.336675 4.972972 4.867898 24 C 3.975788 7.584497 11.040486 5.086870 6.540927 25 C 7.002889 4.887441 6.174191 4.067866 2.081442 26 C 4.706736 8.675155 12.345880 6.451153 7.661582 27 C 4.956546 7.983939 10.953377 4.782863 6.621038 28 C 6.076322 9.932209 13.431552 7.357255 8.676483 29 C 6.272859 9.332715 12.159232 5.942843 7.769969 30 C 6.755393 10.233902 13.352547 7.144596 8.730324 31 C 8.179665 11.614687 14.600661 8.364016 9.967326 32 H 2.792409 2.472464 6.025991 3.293069 4.037716 33 H 3.303332 3.857512 7.406518 2.507873 2.072743 34 H 3.169666 2.281271 6.463655 3.333956 2.055635 35 H 4.363304 5.059658 6.959395 2.479573 5.162964 36 H 4.816427 4.101158 5.460793 3.045219 5.118613 37 H 3.888297 4.791606 7.055504 3.811650 5.899468 38 H 5.167508 4.507700 6.323505 0.971489 2.526776 39 H 6.374578 4.476615 4.488990 2.317875 3.960470 40 H 6.928542 2.574371 2.600508 5.812188 4.943310 41 H 8.276325 5.181071 2.585424 4.744633 5.475950 42 H 5.633983 2.842158 5.858152 4.859272 2.124447 43 H 2.446391 6.777890 11.034805 6.089529 6.556061 44 H 7.963439 5.883503 6.581740 4.669417 3.118779 45 H 4.441827 8.662350 12.595408 6.956170 7.902659 46 H 4.870833 7.354318 10.022034 3.849811 5.969130 47 H 6.780841 10.793597 14.427672 8.395639 9.579407 48 H 7.090953 9.799148 12.265858 6.094340 8.081553 6 7 8 9 10 6 N 0.000000 7 N 5.145212 0.000000 8 N 6.953114 2.253901 0.000000 9 N 7.581780 10.707003 12.765563 0.000000 10 C 3.173478 2.958218 4.397885 10.256517 0.000000 11 C 2.474840 4.455726 5.816945 9.991126 1.554432 12 C 3.490730 2.415833 3.593014 10.251637 1.542929 13 C 4.615776 3.286138 4.142117 11.689231 1.526499 14 C 2.990059 5.374937 6.882727 10.021627 2.537925 15 C 1.292539 4.919925 6.430642 8.837729 2.522903 16 C 5.491327 4.035687 4.178154 12.804610 2.561628 17 C 5.412861 3.660795 4.582301 12.055203 2.536776 18 C 1.374432 6.010552 7.737425 6.846398 4.364853 19 C 6.814836 4.933271 4.651590 14.095248 3.848416 20 C 6.750303 4.622476 5.022654 13.406417 3.826476 21 C 5.999766 2.197426 1.317535 12.251360 3.516516 22 C 2.307037 6.444830 7.862934 7.761713 4.736802 23 C 7.333446 5.158350 5.036487 14.345163 4.312709 24 C 2.443263 6.732453 8.622680 5.380339 5.458472 25 C 6.447709 1.320874 1.350913 11.837068 4.056110 26 C 3.728750 7.904249 9.699797 4.820853 6.746970 27 C 2.809278 6.539245 8.620399 4.824866 5.498642 28 C 4.857183 8.760678 10.644655 3.501677 7.832997 29 C 4.190077 7.547638 9.668106 3.505470 6.783421 30 C 5.047985 8.606349 10.635530 2.586755 7.854943 31 C 6.441301 9.736789 11.788572 1.158846 9.167935 32 H 3.319700 4.922794 5.896925 10.900326 2.134379 33 H 2.909109 2.705294 4.200730 9.251034 2.143930 34 H 3.867913 3.293514 3.914987 10.839241 2.193455 35 H 2.720779 5.304272 7.078483 9.196430 2.801428 36 H 4.015815 5.447930 6.776317 10.953539 2.747406 37 H 3.250288 6.383966 7.831556 10.110981 3.485782 38 H 3.746890 2.036876 4.139346 9.566773 1.925104 39 H 5.159741 3.642763 4.989390 11.333963 2.694546 40 H 7.560631 5.715290 5.095650 14.945298 4.708221 41 H 7.481189 5.255152 5.697069 13.805665 4.696339 42 H 6.292211 3.220948 2.145671 12.812321 3.903493 43 H 3.345504 7.277830 8.587970 7.736136 5.747270 44 H 7.188941 2.096222 2.141259 12.080136 4.891492 45 H 4.089824 8.308282 9.939779 5.621919 7.047280 46 H 2.420728 5.798237 7.946872 5.646216 4.708503 47 H 5.822746 9.705827 11.521642 3.477586 8.813999 48 H 4.817839 7.688256 9.876537 3.484272 7.105747 11 12 13 14 15 11 C 0.000000 12 C 2.536094 0.000000 13 C 2.513962 2.529981 0.000000 14 C 1.525982 3.883364 3.075139 0.000000 15 C 1.499434 2.848384 3.840481 2.479203 0.000000 16 C 3.191424 3.058246 1.389092 3.909784 4.485154 17 C 3.507325 3.672365 1.392158 3.540346 4.852300 18 C 3.656952 4.319953 5.840148 4.263054 2.212907 19 C 4.451916 4.370528 2.442433 4.914349 5.812746 20 C 4.684392 4.827917 2.431098 4.613171 6.105632 21 C 4.784218 2.525475 3.427829 5.995242 5.344405 22 C 3.902109 4.439819 6.124911 4.764586 2.429272 23 C 5.044538 5.084156 2.786292 5.182811 6.486514 24 C 4.910694 5.425697 6.957724 5.295631 3.569818 25 C 5.579651 3.458818 3.996925 6.491425 6.145178 26 C 6.142617 6.563074 8.253890 6.572037 4.715683 27 C 5.170641 5.661780 6.945586 5.314031 4.094227 28 C 7.323959 7.678774 9.341411 7.632712 5.956546 29 C 6.527179 6.921741 8.204003 6.576219 5.475937 30 C 7.495519 7.841198 9.325721 7.640768 6.280699 31 C 8.866450 9.159752 10.617252 8.940581 7.689625 32 H 1.091817 2.820116 2.613617 2.159270 2.111098 33 H 2.844133 1.088878 3.442794 4.141166 2.604761 34 H 2.704965 1.085620 2.907151 4.190310 2.956380 35 H 2.146692 4.129467 3.547061 1.086879 2.703860 36 H 2.164672 4.226068 2.705785 1.088875 3.430538 37 H 2.159278 4.684107 4.008903 1.088627 2.729975 38 H 3.214529 2.415009 2.689853 3.736487 3.735528 39 H 3.663893 3.919374 2.120756 3.475845 4.853939 40 H 5.181138 5.035300 3.415151 5.726745 6.468324 41 H 5.550568 5.747582 3.414243 5.281183 6.950898 42 H 4.924635 2.860589 3.742912 6.224844 5.468897 43 H 4.934934 5.301942 7.118590 5.809247 3.485741 44 H 6.437181 4.438200 4.779701 7.213888 7.007375 45 H 6.334702 6.749198 8.532903 6.887114 4.846661 46 H 4.504390 5.060006 6.089659 4.540474 3.675205 47 H 8.266175 8.583564 10.328175 8.610111 6.854611 48 H 6.983983 7.353152 8.443809 6.895500 6.103395 16 17 18 19 20 16 C 0.000000 17 C 2.364628 0.000000 18 C 6.597131 6.725740 0.000000 19 C 1.379960 2.778610 7.952293 0.000000 20 C 2.747329 1.387430 8.063041 2.418840 0.000000 21 C 3.351861 4.234376 6.748586 4.097855 4.859005 22 C 6.614490 7.205892 1.368302 7.964164 8.474054 23 C 2.359126 2.381186 8.578608 1.383577 1.382452 24 C 7.851022 7.686733 1.466395 9.198504 9.057713 25 C 4.468150 4.205379 7.286271 5.073413 4.835692 26 C 9.066259 9.045164 2.504598 10.428585 10.412798 27 C 8.021972 7.441194 2.469632 9.318660 8.814187 28 C 10.244313 10.022585 3.769319 11.598551 11.402195 29 C 9.329567 8.597155 3.745970 10.608201 9.957948 30 C 10.369051 9.828772 4.259678 11.686894 11.202646 31 C 11.705255 11.037996 5.687561 13.007603 12.400475 32 H 2.779355 3.778252 4.309155 3.980537 4.742821 33 H 4.113287 4.462756 3.539409 5.440937 5.715505 34 H 2.959482 4.228245 4.535913 4.256229 5.236376 35 H 4.623533 3.780154 4.029693 5.642358 4.954072 36 H 3.479395 2.884297 5.318929 4.248521 3.755565 37 H 4.631053 4.524886 4.324018 5.576908 5.481890 38 H 3.945496 2.884701 4.862874 4.997682 4.188231 39 H 3.339210 1.079843 6.494523 3.858350 2.146335 40 H 2.146686 3.857331 8.617655 1.078771 3.400343 41 H 3.826771 2.160068 8.822524 3.388347 1.079592 42 H 3.285697 4.728548 6.963984 3.968961 5.248349 43 H 7.524064 8.239363 2.208063 8.864442 9.494602 44 H 5.336252 4.721976 8.036277 5.809265 5.234950 45 H 9.203286 9.447692 2.734858 10.568836 10.790120 46 H 7.247361 6.472896 2.648016 8.498910 7.834846 47 H 11.179963 11.054362 4.644699 12.543414 12.432902 48 H 9.656695 8.669401 4.611234 10.879091 9.995131 21 22 23 24 25 21 C 0.000000 22 C 6.745192 0.000000 23 C 4.778305 8.782050 0.000000 24 C 7.763591 2.535752 9.712867 0.000000 25 C 2.081494 7.638866 5.217125 8.009857 0.000000 26 C 8.820274 3.032675 11.016643 1.397582 9.142162 27 C 7.922165 3.760497 9.642637 1.397873 7.815776 28 C 9.865361 4.410966 12.102752 2.416174 9.977953 29 C 9.068866 4.941793 10.862304 2.415657 8.774491 30 C 9.983592 5.210759 12.039175 2.793587 9.815755 31 C 11.218227 6.615598 13.299002 4.221495 10.901782 32 H 4.762578 4.226425 4.799855 5.678223 5.904644 33 H 3.249163 3.765846 6.098924 4.518236 3.874414 34 H 2.649987 4.326254 5.221636 5.792498 4.125067 35 H 6.304208 4.823374 5.750791 4.811244 6.487925 36 H 5.987368 5.786379 4.335024 6.342254 6.425129 37 H 6.864276 4.694038 5.926327 5.366001 7.510332 38 H 3.753078 5.593592 5.063046 5.527121 3.239698 39 H 4.741468 7.167238 3.366892 7.286157 4.324844 40 H 4.519371 8.480256 2.154812 9.926971 5.740311 41 H 5.714171 9.337349 2.134525 9.721157 5.380500 42 H 1.077261 6.753722 4.902207 8.097301 3.138396 43 H 7.462482 1.076129 9.747350 2.941396 8.425240 44 H 3.121572 8.497472 5.740524 8.630596 1.076807 45 H 8.972769 2.740036 11.273791 2.154467 9.517987 46 H 7.300639 4.010361 8.726899 2.136054 7.084450 47 H 10.725907 5.075480 13.096791 3.397075 10.898139 48 H 9.395678 5.878645 11.001650 3.396556 8.872986 26 27 28 29 30 26 C 0.000000 27 C 2.407753 0.000000 28 C 1.381290 2.781185 0.000000 29 C 2.779155 1.382113 2.417293 0.000000 30 C 2.405709 2.406786 1.398090 1.397099 0.000000 31 C 3.710648 3.713329 2.447739 2.449705 1.427910 32 H 6.805137 6.105897 8.062579 7.479741 8.363916 33 H 5.614028 4.774824 6.686517 5.996993 6.856883 34 H 6.815140 6.253128 8.028375 7.555866 8.360756 35 H 6.143747 4.582414 7.071117 5.760730 6.913115 36 H 7.640237 6.273590 8.679761 7.499929 8.624452 37 H 6.526093 5.532704 7.610702 6.774578 7.725188 38 H 6.851370 5.149764 7.686246 6.211436 7.413370 39 H 8.672956 6.862752 9.543043 7.927213 9.217365 40 H 11.099902 10.153417 12.318120 11.469733 12.494076 41 H 11.100086 9.348467 12.016467 10.413637 11.709961 42 H 9.086617 8.419852 10.214685 9.624818 10.465241 43 H 2.928502 4.303650 4.260808 5.304711 5.293507 44 H 9.765623 8.292551 10.497348 9.137960 10.214161 45 H 1.081350 3.392333 2.127645 3.860413 3.380746 46 H 3.380105 1.080165 3.861187 2.146204 3.392116 47 H 2.142470 3.861607 1.080455 3.394465 2.148204 48 H 3.859691 2.142543 3.394539 1.080562 2.147099 31 32 33 34 35 31 C 0.000000 32 H 9.760612 0.000000 33 H 8.163847 3.346686 0.000000 34 H 9.721855 2.578873 1.773921 0.000000 35 H 8.150766 3.051898 4.180947 4.655780 0.000000 36 H 9.893965 2.513533 4.699045 4.534633 1.772311 37 H 9.028219 2.486289 4.876011 4.819452 1.769389 38 H 8.572148 4.020713 2.507967 3.471963 3.425678 39 H 10.358956 4.207976 4.492526 4.671851 3.396167 40 H 13.840856 4.534523 6.117092 4.719495 6.540670 41 H 12.844248 5.701177 6.568167 6.242385 5.484590 42 H 11.748324 4.670684 3.646873 2.548599 6.688962 43 H 6.628606 5.162126 4.592429 5.091076 5.880066 44 H 11.208560 6.839633 4.758902 5.172638 7.102267 45 H 4.573369 6.845803 5.841858 6.831435 6.615815 46 H 4.592887 5.520033 4.279474 5.762565 3.717186 47 H 2.663042 8.945986 7.581058 8.864687 8.090927 48 H 2.666201 7.998914 6.477016 8.093998 5.973350 36 37 38 39 40 36 H 0.000000 37 H 1.769046 0.000000 38 H 3.905141 4.776307 0.000000 39 H 2.938460 4.514725 2.440058 0.000000 40 H 5.097586 6.274035 5.961978 4.937025 0.000000 41 H 4.371410 6.138985 4.754340 2.501451 4.281913 42 H 6.221257 6.982159 4.558977 5.387166 4.154148 43 H 6.828998 5.665998 6.572182 8.222575 9.312709 44 H 7.099569 8.266938 3.759938 4.692803 6.502567 45 H 7.967433 6.748189 7.385001 9.186241 11.153173 46 H 5.423354 4.901393 4.239062 5.839640 9.384471 47 H 9.671188 8.529085 8.714707 10.600281 13.226408 48 H 7.727912 7.173270 6.293326 7.895298 11.796762 41 42 43 44 45 41 H 0.000000 42 H 6.186803 0.000000 43 H 10.377537 7.400797 0.000000 44 H 5.587253 4.150277 9.287709 0.000000 45 H 11.548004 9.115767 2.277640 10.219988 0.000000 46 H 8.324667 7.862612 4.759801 7.533648 4.277320 47 H 13.067827 11.029168 4.717806 11.425540 2.454409 48 H 10.346656 10.043118 6.320732 9.120837 4.940921 46 47 48 46 H 0.000000 47 H 4.941633 0.000000 48 H 2.482546 4.283779 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2878354 0.0631427 0.0608726 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.1259646079 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3121.0860936876 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.63D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40781907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3172 2879. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 363 233. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55887370 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30191 -24.91700 -24.90721 -19.32228 -14.58097 Alpha occ. eigenvalues -- -14.51913 -14.48846 -14.48720 -14.48134 -10.41086 Alpha occ. eigenvalues -- -10.40722 -10.39549 -10.38446 -10.38355 -10.36541 Alpha occ. eigenvalues -- -10.36352 -10.35835 -10.35798 -10.35746 -10.34895 Alpha occ. eigenvalues -- -10.34259 -10.33864 -10.33594 -10.33504 -10.33181 Alpha occ. eigenvalues -- -10.32862 -10.32816 -10.32755 -10.32383 -10.32179 Alpha occ. eigenvalues -- -10.29901 -8.08937 -6.02605 -6.02264 -6.02006 Alpha occ. eigenvalues -- -1.27453 -1.27036 -1.12774 -1.07343 -1.00788 Alpha occ. eigenvalues -- -0.94683 -0.94308 -0.90850 -0.90701 -0.88288 Alpha occ. eigenvalues -- -0.85351 -0.83396 -0.82489 -0.79822 -0.79124 Alpha occ. eigenvalues -- -0.79070 -0.77090 -0.75327 -0.69741 -0.68034 Alpha occ. eigenvalues -- -0.66309 -0.66205 -0.66081 -0.64927 -0.62992 Alpha occ. eigenvalues -- -0.62281 -0.61018 -0.58966 -0.58135 -0.56956 Alpha occ. eigenvalues -- -0.56326 -0.55852 -0.54293 -0.53828 -0.51963 Alpha occ. eigenvalues -- -0.51682 -0.50728 -0.49919 -0.49435 -0.49213 Alpha occ. eigenvalues -- -0.48450 -0.47793 -0.47000 -0.46714 -0.46103 Alpha occ. eigenvalues -- -0.45518 -0.45437 -0.45218 -0.44975 -0.44206 Alpha occ. eigenvalues -- -0.43243 -0.42265 -0.42034 -0.41154 -0.40913 Alpha occ. eigenvalues -- -0.39535 -0.39382 -0.38797 -0.38495 -0.38163 Alpha occ. eigenvalues -- -0.37969 -0.37731 -0.37480 -0.37090 -0.36543 Alpha occ. eigenvalues -- -0.35332 -0.34621 -0.32168 -0.31333 -0.31196 Alpha occ. eigenvalues -- -0.30917 -0.29854 -0.29304 -0.28906 -0.28555 Alpha occ. eigenvalues -- -0.27794 -0.26465 -0.24249 Alpha virt. eigenvalues -- -0.05784 -0.02293 -0.00945 -0.00676 0.00141 Alpha virt. eigenvalues -- 0.00639 0.02091 0.04213 0.04605 0.05329 Alpha virt. eigenvalues -- 0.09075 0.09612 0.10761 0.11578 0.11695 Alpha virt. eigenvalues -- 0.13175 0.13428 0.13924 0.14613 0.15402 Alpha virt. eigenvalues -- 0.15594 0.15917 0.16136 0.16520 0.17378 Alpha virt. eigenvalues -- 0.18009 0.18096 0.18364 0.19230 0.19336 Alpha virt. eigenvalues -- 0.19747 0.20363 0.21239 0.21721 0.22057 Alpha virt. eigenvalues -- 0.22494 0.22972 0.23147 0.24497 0.25516 Alpha virt. eigenvalues -- 0.26169 0.26399 0.26868 0.28055 0.28428 Alpha virt. eigenvalues -- 0.29916 0.30831 0.31197 0.31528 0.33274 Alpha virt. eigenvalues -- 0.33807 0.34370 0.35204 0.36247 0.37752 Alpha virt. eigenvalues -- 0.38763 0.39022 0.39713 0.41099 0.41280 Alpha virt. eigenvalues -- 0.44397 0.44684 0.44862 0.46239 0.49005 Alpha virt. eigenvalues -- 0.49552 0.50635 0.50813 0.51497 0.52479 Alpha virt. eigenvalues -- 0.52627 0.52648 0.53243 0.53798 0.54593 Alpha virt. eigenvalues -- 0.54838 0.55437 0.55633 0.55943 0.56833 Alpha virt. eigenvalues -- 0.57089 0.57898 0.58325 0.58856 0.59066 Alpha virt. eigenvalues -- 0.59191 0.59646 0.60053 0.60380 0.60936 Alpha virt. eigenvalues -- 0.61696 0.61925 0.62675 0.62931 0.63838 Alpha virt. eigenvalues -- 0.64274 0.65377 0.66004 0.66271 0.66595 Alpha virt. eigenvalues -- 0.66785 0.67191 0.67227 0.67741 0.68685 Alpha virt. eigenvalues -- 0.69374 0.70772 0.71730 0.72311 0.73502 Alpha virt. eigenvalues -- 0.73553 0.74159 0.75149 0.76131 0.76477 Alpha virt. eigenvalues -- 0.77277 0.77967 0.78866 0.79271 0.79544 Alpha virt. eigenvalues -- 0.79815 0.80023 0.80639 0.81444 0.81669 Alpha virt. eigenvalues -- 0.82559 0.83053 0.83301 0.83963 0.84098 Alpha virt. eigenvalues -- 0.84540 0.84839 0.85198 0.86325 0.87001 Alpha virt. eigenvalues -- 0.87511 0.87695 0.88466 0.88807 0.89176 Alpha virt. eigenvalues -- 0.89479 0.90190 0.91123 0.91175 0.91740 Alpha virt. eigenvalues -- 0.92855 0.94234 0.94399 0.95676 0.96276 Alpha virt. eigenvalues -- 0.96497 0.97171 0.98342 0.99063 0.99840 Alpha virt. eigenvalues -- 1.00720 1.00824 1.01896 1.02438 1.02929 Alpha virt. eigenvalues -- 1.04596 1.05140 1.05943 1.07899 1.09490 Alpha virt. eigenvalues -- 1.10874 1.12233 1.13013 1.13999 1.15020 Alpha virt. eigenvalues -- 1.16113 1.16277 1.17651 1.18027 1.18707 Alpha virt. eigenvalues -- 1.19485 1.20534 1.21884 1.22545 1.23112 Alpha virt. eigenvalues -- 1.23894 1.24172 1.25381 1.25994 1.27137 Alpha virt. eigenvalues -- 1.28239 1.29709 1.30499 1.31355 1.31840 Alpha virt. eigenvalues -- 1.32483 1.33421 1.35104 1.35991 1.36497 Alpha virt. eigenvalues -- 1.37208 1.37532 1.37633 1.38150 1.38840 Alpha virt. eigenvalues -- 1.39220 1.39427 1.39804 1.40311 1.41769 Alpha virt. eigenvalues -- 1.43776 1.44065 1.44359 1.45490 1.46060 Alpha virt. eigenvalues -- 1.46955 1.48515 1.49012 1.50135 1.50500 Alpha virt. eigenvalues -- 1.52007 1.52289 1.53199 1.54295 1.54807 Alpha virt. eigenvalues -- 1.57599 1.59671 1.62092 1.62698 1.63206 Alpha virt. eigenvalues -- 1.64832 1.65974 1.67824 1.69182 1.70578 Alpha virt. eigenvalues -- 1.72745 1.73655 1.75149 1.75352 1.75559 Alpha virt. eigenvalues -- 1.76863 1.77167 1.77395 1.79085 1.79918 Alpha virt. eigenvalues -- 1.80532 1.80880 1.81655 1.81849 1.82662 Alpha virt. eigenvalues -- 1.83164 1.83482 1.85093 1.86066 1.86459 Alpha virt. eigenvalues -- 1.87740 1.88923 1.89469 1.90369 1.91817 Alpha virt. eigenvalues -- 1.92002 1.92935 1.93176 1.93412 1.93653 Alpha virt. eigenvalues -- 1.93783 1.94499 1.95901 1.96197 1.96697 Alpha virt. eigenvalues -- 1.97199 1.97958 1.98600 1.99377 2.00150 Alpha virt. eigenvalues -- 2.00899 2.01731 2.02308 2.04479 2.05446 Alpha virt. eigenvalues -- 2.05926 2.06216 2.06721 2.07008 2.08245 Alpha virt. eigenvalues -- 2.09510 2.10198 2.10629 2.11132 2.12064 Alpha virt. eigenvalues -- 2.12870 2.13189 2.15578 2.15592 2.16544 Alpha virt. eigenvalues -- 2.18859 2.19395 2.21338 2.22366 2.22918 Alpha virt. eigenvalues -- 2.24083 2.24802 2.24996 2.25786 2.26219 Alpha virt. eigenvalues -- 2.27098 2.27696 2.28120 2.28887 2.29131 Alpha virt. eigenvalues -- 2.29899 2.31244 2.31401 2.33271 2.33769 Alpha virt. eigenvalues -- 2.35470 2.35676 2.35868 2.37418 2.37988 Alpha virt. eigenvalues -- 2.39232 2.40116 2.40382 2.41105 2.41738 Alpha virt. eigenvalues -- 2.42256 2.44388 2.45202 2.45597 2.46697 Alpha virt. eigenvalues -- 2.47650 2.48801 2.49264 2.49789 2.50593 Alpha virt. eigenvalues -- 2.50971 2.52653 2.53609 2.53741 2.55542 Alpha virt. eigenvalues -- 2.56726 2.57228 2.57956 2.58166 2.58506 Alpha virt. eigenvalues -- 2.59131 2.59546 2.59954 2.61127 2.61782 Alpha virt. eigenvalues -- 2.62266 2.64096 2.64414 2.65483 2.66172 Alpha virt. eigenvalues -- 2.67229 2.68684 2.69109 2.69315 2.69705 Alpha virt. eigenvalues -- 2.72418 2.73108 2.74500 2.75740 2.76277 Alpha virt. eigenvalues -- 2.76807 2.78079 2.79323 2.79978 2.82174 Alpha virt. eigenvalues -- 2.83227 2.83387 2.84362 2.86494 2.89037 Alpha virt. eigenvalues -- 2.89697 2.91346 2.91850 2.93157 2.95084 Alpha virt. eigenvalues -- 2.97702 2.98397 3.01824 3.04823 3.05425 Alpha virt. eigenvalues -- 3.06010 3.06839 3.09050 3.10223 3.12523 Alpha virt. eigenvalues -- 3.13921 3.17899 3.19214 3.19276 3.19812 Alpha virt. eigenvalues -- 3.24305 3.25815 3.26392 3.30699 3.32183 Alpha virt. eigenvalues -- 3.35611 3.36150 3.38630 3.40005 3.45951 Alpha virt. eigenvalues -- 3.46568 3.47203 3.47859 3.50068 3.52016 Alpha virt. eigenvalues -- 3.53391 3.55932 3.57220 3.77921 3.81311 Alpha virt. eigenvalues -- 3.83400 3.95486 4.02446 4.05279 4.07718 Alpha virt. eigenvalues -- 4.08688 4.09577 4.13451 4.14269 4.15279 Alpha virt. eigenvalues -- 4.17277 4.18330 4.23199 4.27804 4.31965 Alpha virt. eigenvalues -- 4.35494 4.36681 4.41128 4.41407 4.42850 Alpha virt. eigenvalues -- 4.43745 4.48146 4.51794 4.60153 4.62787 Alpha virt. eigenvalues -- 4.63678 4.76135 4.85593 4.89942 5.33269 Alpha virt. eigenvalues -- 5.76440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.341904 -0.000088 -0.000000 -0.000003 0.000068 -0.086743 2 F -0.000088 9.117683 -0.000001 0.000017 -0.002074 -0.000000 3 F -0.000000 -0.000001 9.089267 0.000000 -0.000000 -0.000000 4 O -0.000003 0.000017 0.000000 8.220483 -0.005185 0.003427 5 N 0.000068 -0.002074 -0.000000 -0.005185 6.748297 0.000020 6 N -0.086743 -0.000000 -0.000000 0.003427 0.000020 6.891635 7 N -0.000003 -0.000007 -0.000000 -0.013500 0.263265 0.000002 8 N 0.000000 0.000040 -0.000000 -0.000010 -0.075907 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.003297 -0.000040 0.000000 0.220673 -0.040306 -0.003668 11 C -0.062437 -0.004975 -0.000000 -0.063030 0.003848 -0.064429 12 C 0.002935 -0.000386 0.000000 -0.045545 0.240845 -0.004358 13 C -0.000253 -0.059461 0.000025 -0.056843 -0.012204 0.000052 14 C 0.003521 0.000077 -0.000000 -0.004004 -0.000094 -0.007538 15 C 0.299516 -0.000044 0.000000 -0.004453 0.000485 0.447527 16 C -0.000064 0.266531 0.003426 0.003451 -0.000310 -0.000002 17 C 0.000004 0.003065 0.003284 -0.008579 0.000472 0.000003 18 C -0.081776 -0.000000 -0.000000 0.000357 -0.000006 0.429716 19 C -0.000001 -0.038928 -0.038233 -0.000053 -0.000006 0.000000 20 C -0.000000 -0.000024 -0.041752 0.000989 0.000016 0.000000 21 C -0.000004 0.001124 0.000000 -0.000218 0.384411 -0.000000 22 C 0.318091 0.000000 0.000000 -0.000013 -0.000001 -0.112426 23 C -0.000000 0.002582 0.287574 -0.000017 0.000014 0.000000 24 C 0.003694 -0.000000 -0.000000 0.000024 -0.000000 -0.068121 25 C 0.000000 -0.000003 0.000000 0.000203 -0.106794 -0.000000 26 C 0.000242 0.000000 0.000000 0.000000 0.000000 0.005066 27 C 0.000154 -0.000000 0.000000 -0.000124 0.000000 -0.009724 28 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000120 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000870 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000014 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001256 0.010397 0.000000 0.003334 0.000017 0.003989 33 H -0.001843 0.000218 0.000000 -0.000595 -0.035543 0.002432 34 H 0.002756 0.009762 0.000000 0.003830 -0.030777 0.000243 35 H 0.000289 -0.000001 -0.000000 0.007994 -0.000002 0.008834 36 H -0.000176 0.000003 0.000000 -0.000614 -0.000001 0.000308 37 H 0.000937 0.000000 0.000000 0.000256 0.000001 -0.000308 38 H 0.000012 0.000002 0.000000 0.288474 -0.007021 0.000000 39 H 0.000000 -0.000021 -0.000022 0.020537 0.000045 -0.000000 40 H 0.000000 -0.000739 -0.001771 0.000000 0.000001 -0.000000 41 H 0.000000 0.000001 -0.001096 0.000004 -0.000001 -0.000000 42 H -0.000001 0.002729 -0.000000 0.000000 -0.043230 0.000000 43 H -0.029563 0.000000 -0.000000 -0.000000 0.000000 0.004374 44 H 0.000000 -0.000000 0.000000 0.000004 0.005302 0.000000 45 H -0.000029 0.000000 0.000000 0.000000 -0.000000 0.000012 46 H 0.000140 -0.000000 -0.000000 0.000531 -0.000000 0.018288 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000003 0.000000 -0.000000 -0.003297 -0.062437 0.002935 2 F -0.000007 0.000040 0.000000 -0.000040 -0.004975 -0.000386 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.013500 -0.000010 -0.000000 0.220673 -0.063030 -0.045545 5 N 0.263265 -0.075907 0.000000 -0.040306 0.003848 0.240845 6 N 0.000002 0.000000 -0.000000 -0.003668 -0.064429 -0.004358 7 N 6.829503 -0.063880 -0.000000 0.000345 0.000094 -0.058697 8 N -0.063880 6.751144 0.000000 -0.000144 0.000000 0.005895 9 N -0.000000 0.000000 6.713932 -0.000000 0.000000 0.000000 10 C 0.000345 -0.000144 -0.000000 4.970663 0.350381 0.336206 11 C 0.000094 0.000000 0.000000 0.350381 5.103713 -0.052339 12 C -0.058697 0.005895 0.000000 0.336206 -0.052339 5.023912 13 C -0.001366 -0.000808 -0.000000 0.281904 -0.065767 -0.068298 14 C -0.000002 0.000000 -0.000000 -0.043540 0.364059 0.005574 15 C -0.000022 0.000000 0.000000 -0.040441 0.324881 -0.008571 16 C 0.000082 -0.000361 0.000000 -0.048088 0.000229 -0.006809 17 C 0.000706 -0.000100 -0.000000 -0.042985 -0.005014 0.004936 18 C 0.000000 -0.000000 -0.000000 0.000315 0.004682 -0.000182 19 C -0.000006 -0.000046 0.000000 0.005658 0.000100 -0.000191 20 C -0.000090 0.000020 0.000000 0.006120 -0.000071 -0.000113 21 C -0.105232 0.502365 0.000000 -0.002371 -0.000016 -0.036042 22 C 0.000000 -0.000000 -0.000000 0.000059 0.002808 -0.000291 23 C 0.000009 -0.000003 0.000000 -0.000073 0.000001 0.000005 24 C 0.000000 0.000000 0.000015 -0.000004 -0.000089 0.000015 25 C 0.460858 0.459718 0.000000 0.000489 0.000009 0.008677 26 C 0.000000 0.000000 -0.000097 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000097 -0.000003 -0.000019 0.000000 28 C -0.000000 -0.000000 -0.000009 -0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 0.000052 0.000000 -0.000001 -0.000000 30 C 0.000000 0.000000 -0.101687 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.906895 0.000000 0.000000 0.000000 32 H 0.000006 -0.000000 -0.000000 -0.034150 0.380662 -0.005079 33 H 0.000078 -0.000213 -0.000000 -0.036995 -0.009499 0.375050 34 H 0.004197 0.000243 0.000000 -0.026034 -0.002521 0.365380 35 H 0.000001 0.000000 -0.000000 -0.008401 -0.033478 0.000265 36 H 0.000001 -0.000000 0.000000 -0.006424 -0.032651 0.000081 37 H 0.000000 0.000000 0.000000 0.004698 -0.029959 -0.000073 38 H 0.049097 0.000251 -0.000000 -0.031492 0.006891 -0.007867 39 H -0.000050 -0.000001 -0.000000 -0.014323 -0.000233 0.000577 40 H 0.000000 -0.000001 0.000000 -0.000089 0.000002 -0.000000 41 H -0.000001 0.000000 0.000000 -0.000102 0.000001 0.000001 42 H 0.003244 -0.028926 0.000000 0.000021 0.000008 0.001445 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000034 0.000001 44 H -0.048248 -0.041371 -0.000000 0.000007 0.000000 -0.000157 45 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 0.000000 46 H 0.000000 0.000000 -0.000000 0.000004 -0.000082 -0.000003 47 H -0.000000 -0.000000 0.000559 0.000000 0.000000 -0.000000 48 H -0.000000 -0.000000 0.000538 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S -0.000253 0.003521 0.299516 -0.000064 0.000004 -0.081776 2 F -0.059461 0.000077 -0.000044 0.266531 0.003065 -0.000000 3 F 0.000025 -0.000000 0.000000 0.003426 0.003284 -0.000000 4 O -0.056843 -0.004004 -0.004453 0.003451 -0.008579 0.000357 5 N -0.012204 -0.000094 0.000485 -0.000310 0.000472 -0.000006 6 N 0.000052 -0.007538 0.447527 -0.000002 0.000003 0.429716 7 N -0.001366 -0.000002 -0.000022 0.000082 0.000706 0.000000 8 N -0.000808 0.000000 0.000000 -0.000361 -0.000100 -0.000000 9 N -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C 0.281904 -0.043540 -0.040441 -0.048088 -0.042985 0.000315 11 C -0.065767 0.364059 0.324881 0.000229 -0.005014 0.004682 12 C -0.068298 0.005574 -0.008571 -0.006809 0.004936 -0.000182 13 C 5.224381 -0.012237 0.005651 0.419312 0.505663 0.000013 14 C -0.012237 4.947357 -0.051674 -0.000644 0.000067 0.000270 15 C 0.005651 -0.051674 5.138375 0.000207 -0.000136 -0.059818 16 C 0.419312 -0.000644 0.000207 4.662502 -0.016992 -0.000000 17 C 0.505663 0.000067 -0.000136 -0.016992 4.941723 -0.000000 18 C 0.000013 0.000270 -0.059818 -0.000000 -0.000000 4.713027 19 C -0.076645 -0.000029 0.000001 0.444110 -0.037073 0.000000 20 C -0.038421 -0.000079 0.000002 -0.035167 0.447748 -0.000000 21 C 0.002596 -0.000000 -0.000007 0.004030 -0.000200 0.000000 22 C -0.000001 -0.000067 -0.068014 0.000000 -0.000000 0.510745 23 C -0.029350 0.000017 -0.000000 0.001806 -0.008668 0.000000 24 C 0.000000 -0.000003 0.014557 0.000000 -0.000000 0.336224 25 C 0.000912 0.000000 0.000000 0.000071 0.000696 -0.000000 26 C 0.000000 -0.000000 -0.000075 -0.000000 -0.000000 -0.047843 27 C -0.000000 -0.000008 -0.000157 0.000000 0.000000 -0.039659 28 C -0.000000 0.000000 0.000003 0.000000 0.000000 0.006783 29 C -0.000000 -0.000000 -0.000028 0.000000 0.000000 0.007373 30 C 0.000000 0.000000 0.000001 -0.000000 -0.000000 0.000755 31 C -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000002 32 H -0.011035 -0.031624 -0.035237 0.001603 0.000186 -0.000092 33 H 0.006336 -0.000179 0.003942 0.000149 -0.000086 0.001379 34 H -0.004424 -0.000033 0.000706 0.001711 -0.000508 -0.000019 35 H -0.000555 0.391557 -0.010941 -0.000033 0.000459 0.000124 36 H 0.007387 0.380950 0.005939 0.000504 0.002626 -0.000003 37 H 0.000081 0.384674 -0.002018 0.000033 -0.000007 -0.000073 38 H 0.000350 -0.000025 0.000007 0.000137 0.000236 -0.000000 39 H -0.039696 0.000540 -0.000030 0.005497 0.370160 -0.000000 40 H 0.005594 0.000000 -0.000000 -0.028852 -0.000185 -0.000000 41 H 0.003978 -0.000001 -0.000000 0.000277 -0.031275 -0.000000 42 H -0.000027 -0.000000 0.000001 -0.000193 -0.000017 -0.000000 43 H -0.000000 0.000001 0.002307 -0.000000 0.000000 -0.004653 44 H 0.000011 0.000000 -0.000000 0.000001 0.000011 0.000000 45 H 0.000000 0.000000 -0.000001 -0.000000 -0.000000 -0.011664 46 H 0.000001 -0.000004 -0.000451 -0.000000 0.000000 -0.012574 47 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000180 48 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000180 19 20 21 22 23 24 1 S -0.000001 -0.000000 -0.000004 0.318091 -0.000000 0.003694 2 F -0.038928 -0.000024 0.001124 0.000000 0.002582 -0.000000 3 F -0.038233 -0.041752 0.000000 0.000000 0.287574 -0.000000 4 O -0.000053 0.000989 -0.000218 -0.000013 -0.000017 0.000024 5 N -0.000006 0.000016 0.384411 -0.000001 0.000014 -0.000000 6 N 0.000000 0.000000 -0.000000 -0.112426 0.000000 -0.068121 7 N -0.000006 -0.000090 -0.105232 0.000000 0.000009 0.000000 8 N -0.000046 0.000020 0.502365 -0.000000 -0.000003 0.000000 9 N 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000015 10 C 0.005658 0.006120 -0.002371 0.000059 -0.000073 -0.000004 11 C 0.000100 -0.000071 -0.000016 0.002808 0.000001 -0.000089 12 C -0.000191 -0.000113 -0.036042 -0.000291 0.000005 0.000015 13 C -0.076645 -0.038421 0.002596 -0.000001 -0.029350 0.000000 14 C -0.000029 -0.000079 -0.000000 -0.000067 0.000017 -0.000003 15 C 0.000001 0.000002 -0.000007 -0.068014 -0.000000 0.014557 16 C 0.444110 -0.035167 0.004030 0.000000 0.001806 0.000000 17 C -0.037073 0.447748 -0.000200 -0.000000 -0.008668 -0.000000 18 C 0.000000 -0.000000 0.000000 0.510745 0.000000 0.336224 19 C 5.206858 -0.083182 0.000188 0.000000 0.452368 0.000000 20 C -0.083182 5.051348 0.000043 0.000000 0.502721 -0.000000 21 C 0.000188 0.000043 4.682874 0.000000 -0.000105 -0.000000 22 C 0.000000 0.000000 0.000000 5.420619 -0.000000 -0.073913 23 C 0.452368 0.502721 -0.000105 -0.000000 4.502310 -0.000000 24 C 0.000000 -0.000000 -0.000000 -0.073913 -0.000000 4.856311 25 C -0.000021 -0.000034 -0.121965 0.000000 0.000002 0.000000 26 C 0.000000 -0.000000 0.000000 -0.019777 0.000000 0.538843 27 C -0.000000 0.000000 0.000000 0.012582 -0.000000 0.486040 28 C -0.000000 0.000000 0.000000 0.000113 -0.000000 -0.024144 29 C -0.000000 0.000000 0.000000 -0.000233 0.000000 -0.027440 30 C 0.000000 -0.000000 -0.000000 0.000005 0.000000 -0.024154 31 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.001296 32 H 0.000064 0.000037 -0.000018 0.000097 -0.000028 0.000003 33 H 0.000004 0.000002 0.002341 0.000002 -0.000000 -0.000046 34 H 0.000323 0.000005 -0.002430 -0.000110 -0.000007 0.000000 35 H 0.000002 0.000006 0.000000 0.000036 -0.000000 -0.000037 36 H -0.000119 0.000043 0.000000 0.000002 -0.000012 -0.000000 37 H -0.000001 0.000002 0.000000 -0.000052 -0.000000 0.000001 38 H 0.000007 -0.000082 0.001026 0.000002 -0.000006 -0.000001 39 H 0.000153 -0.028557 0.000000 0.000000 0.003274 -0.000000 40 H 0.360383 0.005687 0.000009 0.000000 -0.029802 -0.000000 41 H 0.005944 0.370999 0.000000 0.000000 -0.035285 -0.000000 42 H -0.000053 0.000006 0.391023 -0.000000 -0.000004 -0.000000 43 H -0.000000 -0.000000 -0.000000 0.361817 0.000000 -0.006941 44 H 0.000000 0.000001 0.006014 -0.000000 -0.000000 -0.000000 45 H -0.000000 -0.000000 -0.000000 0.004848 0.000000 -0.035538 46 H 0.000000 -0.000000 -0.000000 0.000728 0.000000 -0.042492 47 H -0.000000 0.000000 -0.000000 0.000005 -0.000000 0.002971 48 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 0.003273 25 26 27 28 29 30 1 S 0.000000 0.000242 0.000154 0.000000 0.000019 -0.000001 2 F -0.000003 0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000203 0.000000 -0.000124 -0.000000 -0.000000 0.000000 5 N -0.106794 0.000000 0.000000 0.000000 0.000000 -0.000000 6 N -0.000000 0.005066 -0.009724 -0.000120 0.000870 -0.000014 7 N 0.460858 0.000000 -0.000000 -0.000000 0.000000 0.000000 8 N 0.459718 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 N 0.000000 -0.000097 -0.000097 -0.000009 0.000052 -0.101687 10 C 0.000489 -0.000000 -0.000003 -0.000000 0.000000 0.000000 11 C 0.000009 0.000003 -0.000019 -0.000000 -0.000001 0.000000 12 C 0.008677 0.000000 0.000000 0.000000 -0.000000 -0.000000 13 C 0.000912 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 -0.000008 0.000000 -0.000000 0.000000 15 C 0.000000 -0.000075 -0.000157 0.000003 -0.000028 0.000001 16 C 0.000071 -0.000000 0.000000 0.000000 0.000000 -0.000000 17 C 0.000696 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000000 -0.047843 -0.039659 0.006783 0.007373 0.000755 19 C -0.000021 0.000000 -0.000000 -0.000000 -0.000000 0.000000 20 C -0.000034 -0.000000 0.000000 0.000000 0.000000 -0.000000 21 C -0.121965 0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.019777 0.012582 0.000113 -0.000233 0.000005 23 C 0.000002 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 0.538843 0.486040 -0.024144 -0.027440 -0.024154 25 C 4.664074 -0.000000 0.000000 0.000000 -0.000000 -0.000000 26 C -0.000000 4.940017 -0.066219 0.511694 -0.049417 -0.038079 27 C 0.000000 -0.066219 4.983126 -0.047808 0.484973 -0.034147 28 C 0.000000 0.511694 -0.047808 4.833638 -0.030107 0.533354 29 C -0.000000 -0.049417 0.484973 -0.030107 4.863447 0.529276 30 C -0.000000 -0.038079 -0.034147 0.533354 0.529276 4.923759 31 C 0.000000 0.005166 0.004798 -0.039592 -0.039826 0.242111 32 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000102 -0.000001 -0.000006 -0.000000 0.000000 0.000000 34 H -0.000301 0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 -0.000026 -0.000000 0.000001 0.000000 36 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 0.000001 0.000000 -0.000000 -0.000000 38 H -0.000319 -0.000000 0.000001 0.000000 0.000000 -0.000000 39 H 0.000013 -0.000000 0.000000 0.000000 -0.000000 -0.000000 40 H -0.000001 -0.000000 0.000000 0.000000 0.000000 -0.000000 41 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 42 H 0.005279 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.002742 -0.000219 0.000097 0.000003 0.000000 44 H 0.403787 -0.000000 0.000000 -0.000000 0.000000 0.000000 45 H -0.000000 0.372168 0.004994 -0.032594 0.000509 0.003693 46 H -0.000000 0.005061 0.373813 0.000416 -0.034922 0.003948 47 H 0.000000 -0.028082 0.000572 0.378059 0.004237 -0.040987 48 H 0.000000 0.000517 -0.028729 0.004303 0.378831 -0.042041 31 32 33 34 35 36 1 S -0.000000 -0.001256 -0.001843 0.002756 0.000289 -0.000176 2 F 0.000000 0.010397 0.000218 0.009762 -0.000001 0.000003 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.000000 0.003334 -0.000595 0.003830 0.007994 -0.000614 5 N -0.000000 0.000017 -0.035543 -0.030777 -0.000002 -0.000001 6 N -0.000000 0.003989 0.002432 0.000243 0.008834 0.000308 7 N -0.000000 0.000006 0.000078 0.004197 0.000001 0.000001 8 N -0.000000 -0.000000 -0.000213 0.000243 0.000000 -0.000000 9 N 0.906895 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.034150 -0.036995 -0.026034 -0.008401 -0.006424 11 C 0.000000 0.380662 -0.009499 -0.002521 -0.033478 -0.032651 12 C 0.000000 -0.005079 0.375050 0.365380 0.000265 0.000081 13 C -0.000000 -0.011035 0.006336 -0.004424 -0.000555 0.007387 14 C 0.000000 -0.031624 -0.000179 -0.000033 0.391557 0.380950 15 C 0.000000 -0.035237 0.003942 0.000706 -0.010941 0.005939 16 C 0.000000 0.001603 0.000149 0.001711 -0.000033 0.000504 17 C -0.000000 0.000186 -0.000086 -0.000508 0.000459 0.002626 18 C 0.000002 -0.000092 0.001379 -0.000019 0.000124 -0.000003 19 C 0.000000 0.000064 0.000004 0.000323 0.000002 -0.000119 20 C -0.000000 0.000037 0.000002 0.000005 0.000006 0.000043 21 C -0.000000 -0.000018 0.002341 -0.002430 0.000000 0.000000 22 C -0.000000 0.000097 0.000002 -0.000110 0.000036 0.000002 23 C 0.000000 -0.000028 -0.000000 -0.000007 -0.000000 -0.000012 24 C 0.001296 0.000003 -0.000046 0.000000 -0.000037 -0.000000 25 C 0.000000 0.000000 0.000102 -0.000301 -0.000000 0.000000 26 C 0.005166 -0.000000 -0.000001 0.000000 -0.000000 0.000000 27 C 0.004798 0.000000 -0.000006 0.000000 -0.000026 0.000000 28 C -0.039592 0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 C -0.039826 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.242111 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.674329 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.577663 0.000207 0.002731 0.004671 -0.002805 33 H -0.000000 0.000207 0.535436 -0.020852 0.000025 -0.000000 34 H -0.000000 0.002731 -0.020852 0.531259 -0.000001 -0.000002 35 H -0.000000 0.004671 0.000025 -0.000001 0.550540 -0.026403 36 H -0.000000 -0.002805 -0.000000 -0.000002 -0.026403 0.573140 37 H 0.000000 -0.004353 0.000001 -0.000010 -0.027597 -0.026597 38 H -0.000000 -0.000199 0.000640 0.000121 -0.000169 -0.000064 39 H 0.000000 -0.000019 -0.000020 -0.000034 0.000081 0.000069 40 H 0.000000 0.000006 -0.000000 -0.000001 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000004 42 H 0.000000 -0.000008 -0.000058 0.001813 0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000008 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000003 0.000005 -0.000000 -0.000000 45 H -0.000217 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000196 0.000000 0.000041 -0.000000 0.000260 -0.000000 47 H -0.006309 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.006509 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000937 0.000012 0.000000 0.000000 0.000000 -0.000001 2 F 0.000000 0.000002 -0.000021 -0.000739 0.000001 0.002729 3 F 0.000000 0.000000 -0.000022 -0.001771 -0.001096 -0.000000 4 O 0.000256 0.288474 0.020537 0.000000 0.000004 0.000000 5 N 0.000001 -0.007021 0.000045 0.000001 -0.000001 -0.043230 6 N -0.000308 0.000000 -0.000000 -0.000000 -0.000000 0.000000 7 N 0.000000 0.049097 -0.000050 0.000000 -0.000001 0.003244 8 N 0.000000 0.000251 -0.000001 -0.000001 0.000000 -0.028926 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004698 -0.031492 -0.014323 -0.000089 -0.000102 0.000021 11 C -0.029959 0.006891 -0.000233 0.000002 0.000001 0.000008 12 C -0.000073 -0.007867 0.000577 -0.000000 0.000001 0.001445 13 C 0.000081 0.000350 -0.039696 0.005594 0.003978 -0.000027 14 C 0.384674 -0.000025 0.000540 0.000000 -0.000001 -0.000000 15 C -0.002018 0.000007 -0.000030 -0.000000 -0.000000 0.000001 16 C 0.000033 0.000137 0.005497 -0.028852 0.000277 -0.000193 17 C -0.000007 0.000236 0.370160 -0.000185 -0.031275 -0.000017 18 C -0.000073 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000153 0.360383 0.005944 -0.000053 20 C 0.000002 -0.000082 -0.028557 0.005687 0.370999 0.000006 21 C 0.000000 0.001026 0.000000 0.000009 0.000000 0.391023 22 C -0.000052 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.003274 -0.029802 -0.035285 -0.000004 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000319 0.000013 -0.000001 -0.000000 0.005279 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 32 H -0.004353 -0.000199 -0.000019 0.000006 0.000000 -0.000008 33 H 0.000001 0.000640 -0.000020 -0.000000 -0.000000 -0.000058 34 H -0.000010 0.000121 -0.000034 -0.000001 -0.000000 0.001813 35 H -0.027597 -0.000169 0.000081 0.000000 -0.000000 0.000000 36 H -0.026597 -0.000064 0.000069 -0.000001 -0.000004 -0.000000 37 H 0.571666 0.000003 0.000012 0.000000 0.000000 -0.000000 38 H 0.000003 0.362095 -0.000380 -0.000000 0.000002 -0.000018 39 H 0.000012 -0.000380 0.546068 0.000010 -0.004912 0.000000 40 H 0.000000 -0.000000 0.000010 0.534334 -0.000117 0.000030 41 H 0.000000 0.000002 -0.004912 -0.000117 0.549741 -0.000000 42 H -0.000000 -0.000018 0.000000 0.000030 -0.000000 0.491822 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000028 -0.000002 -0.000000 -0.000000 -0.000121 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000002 0.000003 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029563 0.000000 -0.000029 0.000140 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000531 -0.000000 -0.000000 5 N 0.000000 0.005302 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004374 0.000000 0.000012 0.018288 0.000001 -0.000002 7 N 0.000000 -0.048248 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041371 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000559 0.000538 10 C 0.000000 0.000007 -0.000000 0.000004 0.000000 -0.000000 11 C -0.000034 0.000000 0.000000 -0.000082 0.000000 0.000000 12 C 0.000001 -0.000157 0.000000 -0.000003 -0.000000 0.000000 13 C -0.000000 0.000011 0.000000 0.000001 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 -0.000004 -0.000000 -0.000000 15 C 0.002307 -0.000000 -0.000001 -0.000451 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 17 C 0.000000 0.000011 -0.000000 0.000000 0.000000 0.000000 18 C -0.004653 0.000000 -0.011664 -0.012574 -0.000180 -0.000180 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.006014 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.361817 -0.000000 0.004848 0.000728 0.000005 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.006941 -0.000000 -0.035538 -0.042492 0.002971 0.003273 25 C 0.000000 0.403787 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002742 -0.000000 0.372168 0.005061 -0.028082 0.000517 27 C -0.000219 0.000000 0.004994 0.373813 0.000572 -0.028729 28 C 0.000097 -0.000000 -0.032594 0.000416 0.378059 0.004303 29 C 0.000003 0.000000 0.000509 -0.034922 0.004237 0.378831 30 C 0.000000 0.000000 0.003693 0.003948 -0.040987 -0.042041 31 C 0.000000 0.000000 -0.000217 -0.000196 -0.006309 -0.006509 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000008 -0.000003 -0.000000 0.000041 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000260 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000028 -0.000000 0.000003 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000121 -0.000000 -0.000000 0.000000 0.000000 43 H 0.486979 -0.000000 0.002236 -0.000012 -0.000001 0.000000 44 H -0.000000 0.522460 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002236 -0.000000 0.561237 -0.000139 -0.004832 0.000016 46 H -0.000012 -0.000000 -0.000139 0.550169 0.000015 -0.004857 47 H -0.000001 0.000000 -0.004832 0.000015 0.546346 -0.000141 48 H 0.000000 0.000000 0.000016 -0.004857 -0.000141 0.548714 Mulliken charges: 1 1 S 0.293253 2 F -0.307440 3 F -0.300700 4 O -0.571804 5 N -0.287645 6 N -0.459348 7 N -0.320385 8 N -0.507907 9 N -0.520100 10 C 0.205426 11 C -0.115729 12 C -0.076800 13 C 0.013147 14 C -0.326879 15 C 0.038009 16 C 0.321848 17 C -0.130223 18 C 0.246958 19 C -0.201577 20 C -0.158220 21 C 0.290563 22 C -0.357660 23 C 0.350679 24 C 0.059660 25 C 0.224546 26 C -0.131929 27 C -0.124108 28 C -0.094084 29 C -0.087618 30 C 0.044205 31 C 0.258052 32 H 0.140233 33 H 0.177565 34 H 0.162980 35 H 0.142500 36 H 0.124826 37 H 0.128683 38 H 0.338317 39 H 0.141266 40 H 0.155502 41 H 0.141847 42 H 0.175234 43 H 0.180875 44 H 0.152329 45 H 0.135301 46 H 0.142317 47 H 0.147768 48 H 0.146264 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293253 2 F -0.307440 3 F -0.300700 4 O -0.233487 5 N -0.287645 6 N -0.459348 7 N -0.320385 8 N -0.507907 9 N -0.520100 10 C 0.205426 11 C 0.024505 12 C 0.263746 13 C 0.013147 14 C 0.069130 15 C 0.038009 16 C 0.321848 17 C 0.011043 18 C 0.246958 19 C -0.046075 20 C -0.016373 21 C 0.465798 22 C -0.176785 23 C 0.350679 24 C 0.059660 25 C 0.376874 26 C 0.003372 27 C 0.018210 28 C 0.053684 29 C 0.058647 30 C 0.044205 31 C 0.258052 Electronic spatial extent (au): = 17097.8822 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8882 Y= -3.4501 Z= 5.2385 Tot= 7.9523 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.0536 YY= -188.7717 ZZ= -165.2370 XY= -3.9137 XZ= 27.1972 YZ= -5.6703 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3662 YY= 12.9157 ZZ= 36.4504 XY= -3.9137 XZ= 27.1972 YZ= -5.6703 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -587.7306 YYY= 13.4405 ZZZ= -38.2753 XYY= 9.1943 XXY= -143.3708 XXZ= 222.1306 XZZ= -27.7840 YZZ= 10.5983 YYZ= -35.5236 XYZ= 25.7694 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25117.4548 YYYY= -2698.5955 ZZZZ= -1962.2963 XXXY= -563.5860 XXXZ= 1698.5138 YYYX= 402.3318 YYYZ= 42.4388 ZZZX= 75.4846 ZZZY= 130.9107 XXYY= -3781.3260 XXZZ= -3366.7224 YYZZ= -786.2364 XXYZ= 86.7564 YYXZ= 72.7345 ZZXY= -5.1842 N-N= 3.121086093688D+03 E-N=-1.044580111300D+04 KE= 1.783988789010D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001135071 0.000506264 -0.001323084 2 9 -0.000333881 0.000058341 -0.001590425 3 9 -0.002413114 -0.000227766 -0.000656342 4 8 0.001252982 0.001365970 -0.001646008 5 7 -0.002035705 0.000881525 0.000821973 6 7 0.000897489 0.000476951 -0.001893260 7 7 -0.001014903 0.001228047 0.000471759 8 7 -0.000533199 0.001237706 -0.001052559 9 7 0.001374883 0.000459859 -0.000674543 10 6 -0.001212245 -0.000868912 0.001915826 11 6 -0.000506713 -0.000047237 0.000562315 12 6 0.000418071 -0.001269704 0.000791762 13 6 0.000280869 0.000155592 -0.000518152 14 6 -0.000244304 -0.000033440 0.000417660 15 6 -0.001718359 -0.000716130 0.002377501 16 6 0.000374462 -0.000322267 0.001931104 17 6 0.000569411 0.000028807 0.000212265 18 6 0.000223671 -0.000070210 0.000627362 19 6 -0.000821180 0.000024294 -0.000027610 20 6 -0.000989219 0.000074703 -0.000831160 21 6 0.002156508 -0.004126672 0.002379124 22 6 -0.000128925 -0.000223706 0.000141550 23 6 0.003543617 0.000270281 0.001070189 24 6 -0.000724340 -0.000082298 0.000260823 25 6 0.001032890 0.001419874 -0.002835095 26 6 0.000550790 -0.000396086 0.001248537 27 6 0.000460616 0.000142744 -0.000264926 28 6 0.001233907 -0.000046529 0.000803215 29 6 -0.000272899 0.000581176 -0.002125121 30 6 -0.000240281 -0.000094331 0.000168730 31 6 -0.002337347 -0.000717556 0.000946813 32 1 0.000440179 -0.000022290 -0.000508331 33 1 -0.000342027 0.000343963 0.000436672 34 1 0.000248324 0.000329303 -0.000230085 35 1 -0.000108675 -0.000434108 -0.000385840 36 1 0.000130433 -0.000063016 -0.000063691 37 1 -0.000138695 0.000121347 0.000025079 38 1 -0.000529401 -0.000268496 -0.000450929 39 1 -0.000577428 0.000090899 -0.000351771 40 1 0.000097296 -0.000072588 0.000255671 41 1 0.000314917 0.000030371 -0.000218981 42 1 0.000297529 -0.000035556 0.000076276 43 1 -0.000002345 -0.000105417 0.000305471 44 1 0.000074111 0.000112435 -0.000281308 45 1 0.000183879 0.000255100 -0.000338003 46 1 0.000753833 0.000306240 -0.000405139 47 1 -0.000391633 -0.000200221 0.000447411 48 1 -0.000428917 -0.000057253 -0.000022726 ------------------------------------------------------------------- Cartesian Forces: Max 0.004126672 RMS 0.000973923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003575988 RMS 0.000604551 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00415 0.00422 0.00773 Eigenvalues --- 0.01125 0.01210 0.01307 0.01460 0.01648 Eigenvalues --- 0.01720 0.01720 0.01735 0.01768 0.01841 Eigenvalues --- 0.02029 0.02119 0.02121 0.02183 0.02191 Eigenvalues --- 0.02217 0.02222 0.02225 0.02227 0.02228 Eigenvalues --- 0.02257 0.02262 0.02282 0.02285 0.02291 Eigenvalues --- 0.02306 0.02314 0.02320 0.02333 0.02411 Eigenvalues --- 0.02517 0.02566 0.02597 0.03971 0.04446 Eigenvalues --- 0.04779 0.04956 0.05470 0.05671 0.05790 Eigenvalues --- 0.05804 0.06303 0.06954 0.09226 0.12637 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16498 Eigenvalues --- 0.16717 0.17065 0.18053 0.21998 0.22000 Eigenvalues --- 0.22378 0.22967 0.23129 0.23506 0.23683 Eigenvalues --- 0.23927 0.24000 0.24618 0.24721 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.27278 0.28261 0.29749 Eigenvalues --- 0.29798 0.30261 0.32437 0.33614 0.34603 Eigenvalues --- 0.34943 0.34943 0.34972 0.35176 0.35324 Eigenvalues --- 0.35832 0.35927 0.35939 0.35974 0.36013 Eigenvalues --- 0.36044 0.36143 0.36175 0.36327 0.36383 Eigenvalues --- 0.36466 0.39201 0.41291 0.42129 0.42878 Eigenvalues --- 0.43429 0.43709 0.45072 0.45957 0.46064 Eigenvalues --- 0.47298 0.47361 0.47882 0.47966 0.48006 Eigenvalues --- 0.48310 0.48795 0.48831 0.49495 0.52158 Eigenvalues --- 0.53074 0.54054 0.55395 0.57957 0.58847 Eigenvalues --- 0.61832 0.66297 1.28552 RFO step: Lambda=-4.50369004D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05852173 RMS(Int)= 0.00061495 Iteration 2 RMS(Cart)= 0.00123672 RMS(Int)= 0.00000471 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29995 -0.00094 0.00000 -0.00298 -0.00298 3.29697 R2 3.23699 -0.00098 0.00000 -0.00328 -0.00328 3.23371 R3 2.55983 -0.00162 0.00000 -0.00300 -0.00300 2.55683 R4 2.52595 0.00251 0.00000 0.00433 0.00433 2.53027 R5 2.65192 0.00240 0.00000 0.00532 0.00532 2.65724 R6 1.83585 -0.00011 0.00000 -0.00021 -0.00021 1.83564 R7 2.55009 0.00160 0.00000 0.00254 0.00254 2.55263 R8 2.72653 0.00068 0.00000 0.00172 0.00172 2.72825 R9 2.53490 -0.00218 0.00000 -0.00398 -0.00398 2.53092 R10 2.44255 0.00239 0.00000 0.00365 0.00366 2.44620 R11 2.59730 0.00139 0.00000 0.00295 0.00295 2.60025 R12 2.49609 -0.00080 0.00000 -0.00133 -0.00133 2.49476 R13 2.48978 0.00358 0.00000 0.00593 0.00593 2.49571 R14 2.55286 0.00141 0.00000 0.00287 0.00287 2.55572 R15 2.18990 0.00160 0.00000 0.00124 0.00124 2.19114 R16 2.93745 0.00055 0.00000 0.00200 0.00200 2.93945 R17 2.91571 0.00053 0.00000 0.00188 0.00188 2.91760 R18 2.88466 0.00010 0.00000 0.00035 0.00035 2.88501 R19 2.88369 0.00023 0.00000 0.00077 0.00077 2.88446 R20 2.83352 0.00064 0.00000 0.00197 0.00197 2.83549 R21 2.06324 -0.00061 0.00000 -0.00176 -0.00176 2.06147 R22 2.05768 -0.00023 0.00000 -0.00065 -0.00065 2.05703 R23 2.05153 -0.00040 0.00000 -0.00112 -0.00112 2.05040 R24 2.62500 0.00036 0.00000 0.00076 0.00076 2.62576 R25 2.63080 0.00058 0.00000 0.00126 0.00126 2.63205 R26 2.05390 0.00002 0.00000 0.00006 0.00006 2.05396 R27 2.05768 -0.00008 0.00000 -0.00024 -0.00024 2.05744 R28 2.05721 -0.00015 0.00000 -0.00042 -0.00042 2.05679 R29 2.60775 0.00013 0.00000 0.00026 0.00026 2.60801 R30 2.62186 0.00021 0.00000 0.00046 0.00046 2.62232 R31 2.04061 -0.00013 0.00000 -0.00035 -0.00035 2.04025 R32 2.58572 -0.00005 0.00000 -0.00023 -0.00023 2.58548 R33 2.77109 0.00016 0.00000 0.00045 0.00045 2.77154 R34 2.61458 0.00006 0.00000 0.00010 0.00010 2.61468 R35 2.03858 0.00013 0.00000 0.00037 0.00037 2.03895 R36 2.61246 0.00011 0.00000 0.00021 0.00021 2.61267 R37 2.04013 0.00011 0.00000 0.00031 0.00031 2.04044 R38 2.03573 -0.00002 0.00000 -0.00006 -0.00006 2.03566 R39 2.03359 0.00024 0.00000 0.00065 0.00065 2.03424 R40 2.64105 0.00102 0.00000 0.00221 0.00221 2.64326 R41 2.64160 0.00137 0.00000 0.00295 0.00295 2.64455 R42 2.03487 0.00027 0.00000 0.00074 0.00074 2.03561 R43 2.61026 -0.00027 0.00000 -0.00054 -0.00054 2.60972 R44 2.04346 -0.00040 0.00000 -0.00112 -0.00112 2.04234 R45 2.61182 -0.00048 0.00000 -0.00101 -0.00101 2.61081 R46 2.04122 -0.00042 0.00000 -0.00117 -0.00117 2.04004 R47 2.64201 0.00106 0.00000 0.00233 0.00233 2.64434 R48 2.04176 -0.00009 0.00000 -0.00024 -0.00024 2.04153 R49 2.64013 0.00071 0.00000 0.00154 0.00154 2.64168 R50 2.04197 -0.00001 0.00000 -0.00003 -0.00003 2.04194 R51 2.69836 -0.00102 0.00000 -0.00247 -0.00247 2.69589 A1 1.55705 0.00100 0.00000 0.00294 0.00294 1.55999 A2 1.86585 0.00007 0.00000 0.00046 0.00046 1.86630 A3 2.09040 0.00024 0.00000 0.00157 0.00156 2.09196 A4 1.91108 0.00052 0.00000 0.00161 0.00160 1.91267 A5 2.27190 -0.00075 0.00000 -0.00238 -0.00238 2.26951 A6 1.95667 -0.00079 0.00000 -0.00182 -0.00182 1.95485 A7 1.78755 0.00151 0.00000 0.00509 0.00509 1.79264 A8 1.78933 0.00111 0.00000 0.00646 0.00645 1.79579 A9 1.87296 0.00055 0.00000 0.00547 0.00547 1.87843 A10 1.89613 0.00010 0.00000 0.00187 0.00187 1.89800 A11 1.92852 -0.00047 0.00000 -0.00408 -0.00408 1.92444 A12 1.91860 -0.00038 0.00000 -0.00144 -0.00144 1.91716 A13 1.90877 -0.00007 0.00000 -0.00153 -0.00153 1.90724 A14 1.93774 0.00028 0.00000 -0.00010 -0.00010 1.93763 A15 1.93643 0.00025 0.00000 0.00369 0.00367 1.94009 A16 1.94420 0.00015 0.00000 0.00452 0.00450 1.94870 A17 1.85362 -0.00007 0.00000 -0.00213 -0.00212 1.85151 A18 1.92088 0.00006 0.00000 0.00308 0.00305 1.92392 A19 1.92053 -0.00038 0.00000 -0.00748 -0.00748 1.91305 A20 1.88643 -0.00004 0.00000 -0.00226 -0.00225 1.88418 A21 1.93059 -0.00012 0.00000 -0.00028 -0.00028 1.93031 A22 1.90440 -0.00035 0.00000 -0.00343 -0.00343 1.90097 A23 1.88404 0.00004 0.00000 -0.00048 -0.00048 1.88356 A24 1.88240 0.00055 0.00000 0.00501 0.00501 1.88740 A25 1.95383 0.00007 0.00000 0.00112 0.00112 1.95495 A26 1.90817 -0.00021 0.00000 -0.00213 -0.00214 1.90602 A27 2.14462 -0.00052 0.00000 -0.00214 -0.00214 2.14248 A28 2.10579 0.00047 0.00000 0.00183 0.00183 2.10762 A29 2.03274 0.00005 0.00000 0.00031 0.00031 2.03306 A30 1.90829 0.00088 0.00000 0.00625 0.00625 1.91453 A31 1.93107 0.00005 0.00000 -0.00004 -0.00005 1.93102 A32 1.92384 -0.00026 0.00000 -0.00203 -0.00203 1.92181 A33 1.90398 -0.00040 0.00000 -0.00171 -0.00172 1.90227 A34 1.89968 -0.00024 0.00000 -0.00080 -0.00080 1.89888 A35 1.89658 -0.00005 0.00000 -0.00174 -0.00174 1.89484 A36 1.98693 -0.00043 0.00000 -0.00107 -0.00108 1.98585 A37 2.11995 -0.00017 0.00000 -0.00094 -0.00095 2.11899 A38 2.17619 0.00060 0.00000 0.00213 0.00212 2.17831 A39 2.07575 -0.00013 0.00000 -0.00055 -0.00055 2.07520 A40 2.04703 0.00014 0.00000 0.00055 0.00055 2.04758 A41 2.16037 -0.00001 0.00000 0.00001 0.00001 2.16038 A42 2.12932 0.00003 0.00000 0.00028 0.00028 2.12960 A43 2.05269 0.00066 0.00000 0.00404 0.00404 2.05673 A44 2.10116 -0.00068 0.00000 -0.00431 -0.00431 2.09685 A45 1.99879 0.00024 0.00000 0.00104 0.00104 1.99983 A46 2.07013 0.00121 0.00000 0.00479 0.00479 2.07491 A47 2.21421 -0.00144 0.00000 -0.00579 -0.00579 2.20841 A48 2.04595 -0.00031 0.00000 -0.00143 -0.00143 2.04452 A49 2.11451 -0.00009 0.00000 -0.00083 -0.00083 2.11368 A50 2.12272 0.00040 0.00000 0.00226 0.00226 2.12498 A51 2.06925 -0.00044 0.00000 -0.00192 -0.00192 2.06733 A52 2.12456 -0.00015 0.00000 -0.00137 -0.00137 2.12319 A53 2.08938 0.00059 0.00000 0.00328 0.00328 2.09267 A54 1.92873 -0.00123 0.00000 -0.00509 -0.00510 1.92363 A55 2.13825 0.00037 0.00000 0.00102 0.00103 2.13928 A56 2.21620 0.00086 0.00000 0.00407 0.00407 2.22027 A57 1.92532 -0.00003 0.00000 -0.00107 -0.00107 1.92425 A58 2.10990 -0.00021 0.00000 -0.00084 -0.00083 2.10906 A59 2.24795 0.00023 0.00000 0.00190 0.00190 2.24986 A60 2.06898 -0.00023 0.00000 -0.00091 -0.00091 2.06807 A61 2.08548 -0.00046 0.00000 -0.00183 -0.00183 2.08365 A62 2.12873 0.00069 0.00000 0.00274 0.00274 2.13147 A63 2.12856 -0.00124 0.00000 -0.00498 -0.00498 2.12358 A64 2.07894 0.00115 0.00000 0.00457 0.00457 2.08351 A65 2.07568 0.00009 0.00000 0.00041 0.00041 2.07609 A66 2.00780 -0.00191 0.00000 -0.00792 -0.00792 1.99988 A67 2.12206 0.00080 0.00000 0.00296 0.00296 2.12502 A68 2.15331 0.00111 0.00000 0.00495 0.00495 2.15827 A69 2.10828 -0.00014 0.00000 -0.00049 -0.00049 2.10779 A70 2.09741 0.00028 0.00000 0.00153 0.00153 2.09894 A71 2.07744 -0.00013 0.00000 -0.00102 -0.00102 2.07642 A72 2.10612 0.00040 0.00000 0.00185 0.00185 2.10797 A73 2.06858 0.00062 0.00000 0.00418 0.00418 2.07276 A74 2.10849 -0.00102 0.00000 -0.00603 -0.00603 2.10245 A75 2.09250 -0.00052 0.00000 -0.00219 -0.00219 2.09031 A76 2.10309 -0.00037 0.00000 -0.00286 -0.00286 2.10022 A77 2.08759 0.00090 0.00000 0.00505 0.00505 2.09265 A78 2.09426 -0.00097 0.00000 -0.00431 -0.00431 2.08995 A79 2.10183 0.00004 0.00000 -0.00060 -0.00060 2.10123 A80 2.08710 0.00093 0.00000 0.00491 0.00491 2.09201 A81 2.08952 0.00115 0.00000 0.00473 0.00473 2.09425 A82 2.09483 -0.00032 0.00000 -0.00136 -0.00136 2.09347 A83 2.09883 -0.00083 0.00000 -0.00337 -0.00337 2.09547 A84 3.14036 0.00005 0.00000 0.00294 0.00294 3.14330 A85 3.14118 0.00000 0.00000 0.00012 0.00012 3.14130 D1 0.00518 -0.00005 0.00000 -0.00157 -0.00157 0.00361 D2 -3.12066 -0.00016 0.00000 -0.00981 -0.00980 -3.13046 D3 -0.00464 0.00006 0.00000 0.00287 0.00287 -0.00177 D4 3.13153 0.00005 0.00000 0.00216 0.00216 3.13368 D5 -2.86146 -0.00041 0.00000 -0.02656 -0.02656 -2.88803 D6 -0.78783 -0.00050 0.00000 -0.02420 -0.02420 -0.81203 D7 1.34193 -0.00039 0.00000 -0.02569 -0.02569 1.31624 D8 3.02397 -0.00006 0.00000 -0.00008 -0.00009 3.02388 D9 0.01760 -0.00008 0.00000 -0.00531 -0.00533 0.01227 D10 -1.02320 -0.00023 0.00000 -0.00762 -0.00762 -1.03081 D11 1.04487 0.00015 0.00000 -0.00377 -0.00377 1.04110 D12 3.11688 -0.00027 0.00000 -0.00852 -0.00851 3.10837 D13 1.95131 -0.00008 0.00000 -0.00071 -0.00071 1.95060 D14 -2.26381 0.00031 0.00000 0.00314 0.00314 -2.26067 D15 -0.19179 -0.00012 0.00000 -0.00161 -0.00160 -0.19340 D16 -0.02427 0.00014 0.00000 0.00609 0.00608 -0.01819 D17 3.11569 0.00017 0.00000 0.00697 0.00696 3.12265 D18 -3.01212 0.00001 0.00000 -0.00031 -0.00032 -3.01244 D19 0.12784 0.00004 0.00000 0.00057 0.00056 0.12841 D20 -0.00415 0.00002 0.00000 -0.00021 -0.00022 -0.00437 D21 3.12111 0.00014 0.00000 0.00830 0.00831 3.12941 D22 0.00043 0.00003 0.00000 0.00256 0.00256 0.00300 D23 -3.13003 -0.00002 0.00000 -0.00104 -0.00105 -3.13108 D24 -0.00589 0.00006 0.00000 0.00321 0.00320 -0.00269 D25 3.12990 0.00007 0.00000 0.00269 0.00269 3.13258 D26 0.01905 -0.00008 0.00000 -0.00374 -0.00374 0.01531 D27 -3.12082 -0.00011 0.00000 -0.00466 -0.00467 -3.12549 D28 -0.00802 0.00002 0.00000 0.00023 0.00024 -0.00778 D29 3.13950 0.00001 0.00000 0.00078 0.00078 3.14027 D30 -0.88025 -0.00020 0.00000 -0.05258 -0.05259 -0.93284 D31 1.26625 0.00016 0.00000 -0.04276 -0.04275 1.22349 D32 -2.96697 0.00015 0.00000 -0.04432 -0.04432 -3.01129 D33 -2.93934 -0.00044 0.00000 -0.05718 -0.05719 -2.99653 D34 -0.79284 -0.00007 0.00000 -0.04736 -0.04736 -0.84020 D35 1.25712 -0.00008 0.00000 -0.04892 -0.04892 1.20820 D36 1.21219 -0.00049 0.00000 -0.05514 -0.05515 1.15704 D37 -2.92450 -0.00012 0.00000 -0.04532 -0.04532 -2.96981 D38 -0.87453 -0.00013 0.00000 -0.04688 -0.04688 -0.92141 D39 1.30163 -0.00038 0.00000 -0.01695 -0.01695 1.28468 D40 -0.77978 -0.00022 0.00000 -0.01568 -0.01568 -0.79546 D41 -2.87961 -0.00036 0.00000 -0.01700 -0.01700 -2.89661 D42 -2.93687 0.00013 0.00000 -0.01009 -0.01009 -2.94696 D43 1.26491 0.00029 0.00000 -0.00882 -0.00882 1.25609 D44 -0.83492 0.00015 0.00000 -0.01014 -0.01014 -0.84506 D45 -0.82251 -0.00004 0.00000 -0.01304 -0.01304 -0.83554 D46 -2.90391 0.00012 0.00000 -0.01177 -0.01177 -2.91568 D47 1.27944 -0.00002 0.00000 -0.01309 -0.01309 1.26635 D48 -2.99529 -0.00006 0.00000 -0.03765 -0.03765 -3.03294 D49 0.15525 -0.00007 0.00000 -0.03808 -0.03808 0.11717 D50 1.22993 -0.00041 0.00000 -0.04097 -0.04097 1.18896 D51 -1.90272 -0.00041 0.00000 -0.04140 -0.04140 -1.94412 D52 -0.89020 -0.00006 0.00000 -0.03809 -0.03809 -0.92829 D53 2.26034 -0.00007 0.00000 -0.03852 -0.03852 2.22182 D54 1.12913 0.00021 0.00000 0.00871 0.00872 1.13785 D55 -0.96825 0.00010 0.00000 0.00686 0.00686 -0.96138 D56 -3.06646 0.00031 0.00000 0.01038 0.01038 -3.05608 D57 -1.03077 -0.00020 0.00000 -0.00180 -0.00180 -1.03257 D58 -3.12815 -0.00030 0.00000 -0.00365 -0.00365 -3.13180 D59 1.05683 -0.00010 0.00000 -0.00013 -0.00014 1.05669 D60 -3.10784 0.00005 0.00000 0.00371 0.00371 -3.10413 D61 1.07797 -0.00006 0.00000 0.00186 0.00186 1.07983 D62 -1.02024 0.00014 0.00000 0.00538 0.00537 -1.01487 D63 1.88599 -0.00009 0.00000 0.00266 0.00266 1.88865 D64 -1.23808 -0.00021 0.00000 -0.00647 -0.00648 -1.24456 D65 -2.24182 0.00038 0.00000 0.01274 0.01274 -2.22908 D66 0.91729 0.00026 0.00000 0.00360 0.00360 0.92089 D67 -0.14401 -0.00007 0.00000 0.00406 0.00407 -0.13995 D68 3.01510 -0.00019 0.00000 -0.00507 -0.00507 3.01002 D69 0.01360 -0.00007 0.00000 -0.00287 -0.00287 0.01072 D70 -3.13686 -0.00003 0.00000 -0.00122 -0.00122 -3.13808 D71 -3.13659 -0.00006 0.00000 -0.00245 -0.00245 -3.13904 D72 -0.00387 -0.00002 0.00000 -0.00079 -0.00080 -0.00466 D73 3.13378 0.00003 0.00000 0.00137 0.00137 3.13516 D74 -0.00197 -0.00005 0.00000 -0.00214 -0.00214 -0.00411 D75 0.00058 0.00002 0.00000 0.00098 0.00098 0.00156 D76 -3.13517 -0.00005 0.00000 -0.00253 -0.00254 -3.13770 D77 3.13704 0.00005 0.00000 0.00226 0.00226 3.13931 D78 -0.00075 0.00001 0.00000 0.00067 0.00067 -0.00008 D79 0.00419 0.00002 0.00000 0.00064 0.00064 0.00482 D80 -3.13361 -0.00002 0.00000 -0.00096 -0.00095 -3.13456 D81 0.00212 -0.00002 0.00000 -0.00103 -0.00102 0.00110 D82 -3.14101 -0.00001 0.00000 -0.00051 -0.00050 -3.14152 D83 3.13772 0.00006 0.00000 0.00260 0.00260 3.14031 D84 -0.00542 0.00007 0.00000 0.00312 0.00312 -0.00231 D85 0.00346 -0.00006 0.00000 -0.00370 -0.00370 -0.00023 D86 -3.13216 -0.00005 0.00000 -0.00290 -0.00289 -3.13505 D87 3.13284 0.00001 0.00000 0.00034 0.00033 3.13317 D88 -0.00278 0.00002 0.00000 0.00114 0.00113 -0.00164 D89 -3.01237 -0.00001 0.00000 -0.00110 -0.00110 -3.01346 D90 0.13206 -0.00001 0.00000 -0.00142 -0.00142 0.13063 D91 0.14189 -0.00007 0.00000 -0.00525 -0.00525 0.13663 D92 -2.99688 -0.00008 0.00000 -0.00558 -0.00558 -3.00246 D93 3.14044 0.00003 0.00000 0.00115 0.00115 3.14159 D94 -0.00120 -0.00002 0.00000 -0.00065 -0.00065 -0.00186 D95 -0.00497 0.00006 0.00000 0.00274 0.00274 -0.00223 D96 3.13657 0.00002 0.00000 0.00094 0.00094 3.13751 D97 3.13973 -0.00002 0.00000 -0.00097 -0.00097 3.13876 D98 -0.00181 0.00002 0.00000 0.00085 0.00085 -0.00096 D99 -0.00035 -0.00003 0.00000 -0.00147 -0.00147 -0.00182 D100 3.14130 0.00001 0.00000 0.00035 0.00034 -3.14155 D101 -3.13303 -0.00002 0.00000 -0.00091 -0.00091 -3.13394 D102 0.01935 -0.00006 0.00000 -0.00286 -0.00286 0.01648 D103 0.00573 -0.00001 0.00000 -0.00057 -0.00057 0.00516 D104 -3.12507 -0.00006 0.00000 -0.00253 -0.00253 -3.12760 D105 3.13400 0.00002 0.00000 0.00125 0.00125 3.13526 D106 -0.00453 0.00003 0.00000 0.00141 0.00141 -0.00312 D107 -0.00485 0.00002 0.00000 0.00095 0.00095 -0.00390 D108 3.13981 0.00003 0.00000 0.00110 0.00110 3.14091 D109 -0.00277 -0.00000 0.00000 -0.00019 -0.00019 -0.00295 D110 -3.13949 -0.00002 0.00000 -0.00073 -0.00073 -3.14022 D111 3.12816 0.00004 0.00000 0.00176 0.00176 3.12992 D112 -0.00856 0.00003 0.00000 0.00122 0.00122 -0.00734 D113 0.00101 -0.00001 0.00000 -0.00056 -0.00056 0.00046 D114 -3.13920 0.00000 0.00000 0.00006 0.00006 -3.13914 D115 3.13947 -0.00002 0.00000 -0.00070 -0.00069 3.13878 D116 -0.00074 -0.00000 0.00000 -0.00008 -0.00008 -0.00083 D117 -0.00115 0.00001 0.00000 0.00058 0.00058 -0.00057 D118 -3.14076 -0.00000 0.00000 -0.00011 -0.00011 -3.14087 D119 3.13561 0.00002 0.00000 0.00110 0.00110 3.13671 D120 -0.00400 0.00001 0.00000 0.00041 0.00041 -0.00358 D121 0.00202 -0.00000 0.00000 -0.00021 -0.00021 0.00181 D122 -3.14156 0.00001 0.00000 0.00048 0.00048 -3.14108 D123 -3.14093 -0.00002 0.00000 -0.00083 -0.00083 3.14142 D124 -0.00133 -0.00000 0.00000 -0.00013 -0.00013 -0.00147 Item Value Threshold Converged? Maximum Force 0.003576 0.000002 NO RMS Force 0.000605 0.000001 NO Maximum Displacement 0.257267 0.000006 NO RMS Displacement 0.058498 0.000004 NO Predicted change in Energy=-2.335682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.757172 -1.627322 2.617773 2 9 0 -3.579316 -0.899318 1.740917 3 9 0 -6.909340 -0.960635 -1.537876 4 8 0 -0.772327 0.286494 -1.210883 5 7 0 -2.150002 1.995119 0.797901 6 7 0 1.548726 -1.055907 0.253900 7 7 0 -1.914794 2.734558 -0.307789 8 7 0 -3.746845 3.481428 0.761475 9 7 0 8.604568 0.880499 -1.757028 10 6 0 -1.497217 -0.194235 -0.106034 11 6 0 -0.877673 -1.560391 0.305474 12 6 0 -1.359670 0.814523 1.054654 13 6 0 -2.962394 -0.398457 -0.483280 14 6 0 -0.811850 -2.515870 -0.883052 15 6 0 0.484726 -1.390575 0.910835 16 6 0 -3.936283 -0.745934 0.444884 17 6 0 -3.385658 -0.250711 -1.801982 18 6 0 2.651147 -0.961077 1.071846 19 6 0 -5.265174 -0.939636 0.126771 20 6 0 -4.709100 -0.437441 -2.175176 21 6 0 -3.250894 2.445517 1.413466 22 6 0 2.407723 -1.237738 2.389463 23 6 0 -5.626719 -0.779135 -1.199109 24 6 0 3.938639 -0.576909 0.483804 25 6 0 -2.899101 3.614003 -0.283907 26 6 0 5.123761 -0.608671 1.226087 27 6 0 3.987211 -0.164594 -0.852631 28 6 0 6.324627 -0.234284 0.656058 29 6 0 5.183160 0.210743 -1.433659 30 6 0 6.360352 0.178810 -0.680423 31 6 0 7.598895 0.565544 -1.273423 32 1 0 -1.536677 -1.972835 1.070740 33 1 0 -0.312383 1.100961 1.132410 34 1 0 -1.685743 0.393579 2.000044 35 1 0 -0.126122 -2.124576 -1.630072 36 1 0 -1.795647 -2.636223 -1.333646 37 1 0 -0.457318 -3.492527 -0.558898 38 1 0 -1.003095 1.224383 -1.314243 39 1 0 -2.646066 0.015457 -2.542127 40 1 0 -5.987036 -1.202789 0.884291 41 1 0 -5.030737 -0.321414 -3.199361 42 1 0 -3.639469 1.993739 2.310866 43 1 0 3.092483 -1.228196 3.220007 44 1 0 -2.999565 4.373149 -1.041512 45 1 0 5.112700 -0.935949 2.256040 46 1 0 3.070821 -0.141856 -1.422830 47 1 0 7.235984 -0.262713 1.235481 48 1 0 5.213115 0.530229 -2.465462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.483748 0.000000 3 F 8.745816 4.673682 0.000000 4 O 4.545401 4.242460 6.270980 0.000000 5 N 4.988554 3.363032 6.069896 2.975333 0.000000 6 N 2.557531 5.341587 8.646296 3.055310 4.825483 7 N 5.892734 4.491423 6.333487 2.848478 1.350794 8 N 7.059132 4.492028 5.917796 4.790152 2.181823 9 N 9.327898 12.800406 15.624313 9.411550 11.109942 10 C 3.815119 2.871150 5.650541 1.406151 2.456929 11 C 2.832653 3.129918 6.335508 2.391949 3.808274 12 C 3.589842 2.887047 6.377401 2.399259 1.443729 13 C 4.996179 2.361887 4.123906 2.407272 2.833834 14 C 3.937909 4.142140 6.326684 2.821751 4.996527 15 C 1.744681 4.176937 7.800849 2.982353 4.291558 16 C 5.246600 1.353017 3.580015 3.717269 3.290713 17 C 6.212273 3.606983 3.604175 2.732671 3.651026 18 C 2.533952 6.266589 9.910276 4.299705 5.644924 19 C 6.553370 2.334354 2.339823 4.845450 4.332147 20 C 7.366702 4.101893 2.349668 4.117296 4.615790 21 C 5.839775 3.376834 5.804870 4.206172 1.339307 22 C 1.711204 6.031565 10.114764 5.039692 5.810103 23 C 7.486125 3.584697 1.338963 4.969992 4.875664 24 C 3.972270 7.629150 11.041426 5.080416 6.617063 25 C 7.018517 4.993263 6.211423 4.056448 2.086204 26 C 4.694841 8.723134 12.351473 6.442359 7.737615 27 C 4.961494 8.032350 10.947057 4.794270 6.712227 28 C 6.065100 9.985353 13.434240 7.356863 8.764114 29 C 6.275505 9.385689 12.149549 5.960134 7.870141 30 C 6.748025 10.286995 13.346097 7.153188 8.826695 31 C 8.170633 11.669810 14.590684 8.376105 10.068518 32 H 2.788267 2.402904 6.057635 3.300698 4.024334 33 H 3.285389 3.878691 7.409483 2.523079 2.070810 34 H 3.230088 2.307455 6.452653 3.340038 2.055630 35 H 4.367110 4.978892 6.882972 2.531118 5.192594 36 H 4.811286 3.956166 5.385087 3.099117 5.110615 37 H 3.878815 4.664842 6.999819 3.847767 5.900876 38 H 5.166383 4.525596 6.301432 0.971377 2.524001 39 H 6.395727 4.477972 4.487403 2.314426 3.914196 40 H 6.976355 2.573523 2.603109 5.813855 4.995689 41 H 8.309292 5.181404 2.588105 4.738951 5.444545 42 H 5.704097 2.949278 5.850914 4.851588 2.123105 43 H 2.444517 6.841693 11.079057 6.071559 6.613622 44 H 7.969259 5.989736 6.631891 4.657255 3.124136 45 H 4.424869 8.707343 12.606500 6.938837 7.966440 46 H 4.887336 7.403200 10.014352 3.872750 6.062615 47 H 6.763719 10.845803 14.431521 8.391625 9.663644 48 H 7.095754 9.851095 12.248959 6.120367 8.186020 6 7 8 9 10 6 N 0.000000 7 N 5.165181 0.000000 8 N 6.992004 2.248900 0.000000 9 N 7.588044 10.779370 12.871096 0.000000 10 C 3.185876 2.965283 4.395896 10.292080 0.000000 11 C 2.478825 4.460751 5.818937 10.006236 1.555492 12 C 3.549434 2.418874 3.591232 10.353548 1.543926 13 C 4.617995 3.308178 4.149492 11.706954 1.526684 14 C 2.999412 5.395777 6.876500 10.048288 2.542336 15 C 1.294474 4.925390 6.454837 8.843479 2.528507 16 C 5.497079 4.094722 4.243430 12.836146 2.560649 17 C 5.405844 3.647997 4.542095 12.043554 2.538827 18 C 1.375994 6.033981 7.795286 6.843768 4.379997 19 C 6.816078 4.991351 4.717412 14.114933 3.848028 20 C 6.741165 4.621347 4.990729 13.385274 3.828405 21 C 6.053175 2.198051 1.320671 12.371472 3.514620 22 C 2.309018 6.460531 7.924619 7.751207 4.750259 23 C 7.326312 5.188340 5.052743 14.338591 4.311578 24 C 2.448260 6.771640 8.695623 5.377384 5.481138 25 C 6.471512 1.320172 1.352431 11.915391 4.061970 26 C 3.731761 7.941739 9.779184 4.820024 6.766362 27 C 2.822243 6.598151 8.701404 4.819766 5.535091 28 C 4.862718 8.810851 10.735557 3.501979 7.858984 29 C 4.202543 7.616967 9.760174 3.501310 6.823052 30 C 5.054625 8.668838 10.730415 2.586107 7.887362 31 C 6.447198 9.805476 11.889870 1.159504 9.202137 32 H 3.320798 4.919640 5.893172 10.907916 2.133019 33 H 2.981206 2.703800 4.195205 9.376006 2.148280 34 H 3.951180 3.295260 3.913695 10.965546 2.194682 35 H 2.737977 5.344058 7.089176 9.234259 2.815814 36 H 4.025237 5.469174 6.754432 10.986858 2.749435 37 H 3.259136 6.400303 7.823070 10.132949 3.487865 38 H 3.764385 2.030954 4.114732 9.624007 1.927798 39 H 5.153821 3.594514 4.913090 11.311120 2.701551 40 H 7.563510 5.788515 5.193787 14.974364 4.707058 41 H 7.466849 5.235385 5.638990 13.763955 4.697937 42 H 6.359938 3.221904 2.150665 12.950039 3.901009 43 H 3.348231 7.295313 8.660332 7.720139 5.761681 44 H 7.199979 2.097631 2.145776 12.139459 4.898282 45 H 4.089604 8.332558 10.011917 5.621152 7.058366 46 H 2.442066 5.862886 8.023712 5.637309 4.754332 47 H 5.825595 9.752029 11.613175 3.483542 8.835901 48 H 4.830994 7.766705 9.970135 3.482316 7.149847 11 12 13 14 15 11 C 0.000000 12 C 2.536494 0.000000 13 C 2.513620 2.530866 0.000000 14 C 1.526391 3.891828 3.044354 0.000000 15 C 1.500476 2.878356 3.848440 2.483029 0.000000 16 C 3.168260 3.073398 1.389492 3.828599 4.491992 17 C 3.527978 3.660563 1.392823 3.549629 4.861949 18 C 3.660474 4.386308 5.852076 4.269819 2.214447 19 C 4.434799 4.380754 2.442915 4.830771 5.820606 20 C 4.700476 4.818495 2.432080 4.601957 6.116188 21 C 4.786138 2.523018 3.430607 5.986509 5.378020 22 C 3.903965 4.492966 6.147780 4.765357 2.430559 23 C 5.042576 5.082017 2.784952 5.128264 6.494265 24 C 4.918932 5.507633 6.970749 5.309898 3.574063 25 C 5.586403 3.463912 4.017909 6.503148 6.158206 26 C 6.145771 6.640011 8.267528 6.581592 4.715019 27 C 5.191970 5.760689 6.963341 5.344194 4.108557 28 C 7.331752 7.765777 9.358087 7.648778 5.958722 29 C 6.549442 7.026014 8.223405 6.608914 5.489641 30 C 7.509049 7.938096 9.342681 7.664388 6.286339 31 C 8.880581 9.259472 10.634587 8.965943 7.694725 32 H 1.090884 2.793018 2.631789 2.153501 2.109660 33 H 2.843618 1.088532 3.446921 4.170494 2.625305 34 H 2.709712 1.085025 2.902422 4.188177 3.013390 35 H 2.151621 4.167456 3.512699 1.086910 2.714424 36 H 2.164903 4.219206 2.663084 1.088749 3.433575 37 H 2.158005 4.687052 3.981757 1.088406 2.732355 38 H 3.224001 2.430392 2.676370 3.769880 3.742004 39 H 3.703963 3.902583 2.123732 3.538996 4.868442 40 H 5.154464 5.050850 3.415503 5.624076 6.474540 41 H 5.573767 5.732690 3.414832 5.289606 6.961117 42 H 4.927570 2.857639 3.740091 6.207504 5.515672 43 H 4.936293 5.355662 7.145931 5.808357 3.486981 44 H 6.443888 4.443758 4.804293 7.229785 7.012307 45 H 6.330813 6.811685 8.543998 6.888421 4.840909 46 H 4.537607 5.165446 6.111324 4.582842 3.700430 47 H 8.269238 8.664779 10.343088 8.621632 6.852515 48 H 7.010454 7.461470 8.463477 6.934187 6.119357 16 17 18 19 20 16 C 0.000000 17 C 2.365764 0.000000 18 C 6.620695 6.723580 0.000000 19 C 1.380097 2.779799 7.972563 0.000000 20 C 2.749023 1.387674 8.061673 2.420821 0.000000 21 C 3.404888 4.198441 6.823172 4.143931 4.828681 22 C 6.653546 7.218428 1.368178 8.005123 8.492678 23 C 2.358260 2.380134 8.585651 1.383630 1.382565 24 C 7.876831 7.679619 1.466634 9.217875 9.048370 25 C 4.540477 4.180587 7.319473 5.148066 4.823608 26 C 9.094696 9.039223 2.502359 10.452177 10.405914 27 C 8.050046 7.434237 2.474482 9.336302 8.800533 28 C 10.275828 10.016580 3.767700 11.623302 11.392993 29 C 9.359935 8.589136 3.749908 10.626665 9.941167 30 C 10.399142 9.819731 4.257698 11.707064 11.186904 31 C 11.735965 11.027514 5.684283 13.027294 12.381675 32 H 2.766784 3.825831 4.308309 3.982496 4.791417 33 H 4.125089 4.459001 3.610842 5.450273 5.712960 34 H 2.963433 4.214288 4.637377 4.254284 5.221469 35 H 4.552298 3.763709 4.045653 5.558816 4.913985 36 H 3.364325 2.904848 5.326019 4.129025 3.745801 37 H 4.544727 4.542005 4.327830 5.486609 5.479375 38 H 3.947184 2.844362 4.880896 4.992476 4.151787 39 H 3.341648 1.079656 6.486515 3.859397 2.143800 40 H 2.146482 3.858715 8.643599 1.078968 3.402824 41 H 3.828651 2.159618 8.812702 3.391211 1.079754 42 H 3.328031 4.692280 7.059600 4.002234 5.213378 43 H 7.572148 8.254827 2.209236 8.916379 9.518297 44 H 5.412192 4.701857 8.052999 5.892669 5.229673 45 H 9.230410 9.442414 2.731701 10.594058 10.786655 46 H 7.276865 6.468519 2.659070 8.516251 7.821800 47 H 11.210624 11.047426 4.640606 12.568469 12.423693 48 H 9.685566 8.659618 4.615216 10.893792 9.973515 21 22 23 24 25 21 C 0.000000 22 C 6.821942 0.000000 23 C 4.782099 8.811380 0.000000 24 C 7.854217 2.532180 9.714379 0.000000 25 C 2.090501 7.671290 5.251396 8.056538 0.000000 26 C 8.916166 3.020931 11.021953 1.398752 9.191158 27 C 8.021100 3.762658 9.639779 1.399436 7.875439 28 C 9.972242 4.399289 12.106741 2.416610 10.038427 29 C 9.177887 4.941398 10.857640 2.417828 8.844606 30 C 10.094474 5.201354 12.036468 2.791277 9.884091 31 C 11.334532 6.604304 13.294004 4.217881 10.976346 32 H 4.751614 4.223469 4.827585 5.680862 5.907963 33 H 3.243712 3.801142 6.100238 4.615964 3.874590 34 H 2.646549 4.423722 5.209714 5.905464 4.130351 35 H 6.317679 4.833581 5.679129 4.835910 6.514051 36 H 5.957218 5.786676 4.259576 6.358139 6.433109 37 H 6.852346 4.688855 5.873250 5.377034 7.519355 38 H 3.739541 5.604745 5.040360 5.558629 3.219738 39 H 4.681637 7.171601 3.364427 7.270866 4.255951 40 H 4.590929 8.528702 2.156355 9.953449 5.839650 41 H 5.665856 9.349080 2.136752 9.699520 5.341466 42 H 1.077227 6.856905 4.894683 8.208173 3.147419 43 H 7.549714 1.076471 9.785434 2.937169 8.463060 44 H 3.131429 8.514247 5.785569 8.658425 1.077200 45 H 9.060571 2.725028 11.282631 2.155957 9.557319 46 H 7.396159 4.021720 8.723725 2.139540 7.144480 47 H 10.832396 5.059096 13.101261 3.396502 10.957072 48 H 9.505465 5.879305 10.991819 3.398265 8.948570 26 27 28 29 30 26 C 0.000000 27 C 2.410398 0.000000 28 C 1.381007 2.782897 0.000000 29 C 2.783742 1.381581 2.422378 0.000000 30 C 2.405009 2.404035 1.399323 1.397915 0.000000 31 C 3.708453 3.708697 2.446708 2.446903 1.426605 32 H 6.800478 6.122289 8.061924 7.496415 8.370138 33 H 5.699411 4.901890 6.786730 6.130106 6.975825 34 H 6.926244 6.374302 8.146567 7.681509 8.483554 35 H 6.165783 4.622277 7.100123 5.803514 6.948508 36 H 7.651235 6.307279 8.698682 7.537835 8.652828 37 H 6.530791 5.560149 7.621485 6.804000 7.744295 38 H 6.881259 5.200529 7.726921 6.269887 7.464269 39 H 8.657897 6.847421 9.527019 7.909717 9.198271 40 H 11.131918 10.177443 12.351807 11.495401 12.522586 41 H 11.080656 9.319609 11.992337 10.379046 11.676994 42 H 9.205622 8.534187 10.343388 9.748811 10.594253 43 H 2.913008 4.303274 4.243636 5.300762 5.279393 44 H 9.795354 8.333176 10.538061 9.188928 10.263085 45 H 1.080757 3.394930 2.126275 3.864421 3.379666 46 H 3.383673 1.079543 3.862327 2.141593 3.387479 47 H 2.140389 3.863207 1.080329 3.400376 2.152292 48 H 3.864274 2.141691 3.400562 1.080548 2.150816 31 32 33 34 35 31 C 0.000000 32 H 9.767146 0.000000 33 H 8.286316 3.309217 0.000000 34 H 9.846302 2.546711 1.771806 0.000000 35 H 8.187785 3.050750 4.250892 4.685217 0.000000 36 H 9.925339 2.507633 4.716783 4.506136 1.771148 37 H 9.048815 2.475924 4.897107 4.812383 1.768727 38 H 8.627281 4.024308 2.545275 3.484357 3.476256 39 H 10.337864 4.270464 4.486269 4.657951 3.429534 40 H 13.869400 4.520335 6.129479 4.721696 6.443759 41 H 12.806387 5.759290 6.561269 6.223665 5.456126 42 H 11.882243 4.657612 3.640784 2.544438 6.695902 43 H 6.611820 5.157805 4.623434 5.191330 5.889497 44 H 11.264058 6.846398 4.759632 5.178240 7.129061 45 H 4.570860 6.833321 5.902802 6.931956 6.630230 46 H 4.585433 5.549722 4.418135 5.884527 3.767568 47 H 2.666892 8.939308 7.671250 8.978446 8.116559 48 H 2.667236 8.020582 6.618274 8.219103 6.021073 36 37 38 39 40 36 H 0.000000 37 H 1.767658 0.000000 38 H 3.941166 4.808082 0.000000 39 H 3.035629 4.585822 2.380872 0.000000 40 H 4.953961 6.156580 5.963588 4.938274 0.000000 41 H 4.393750 6.159884 4.707978 2.496417 4.285738 42 H 6.174033 6.961374 4.547943 5.334040 4.214733 43 H 6.827306 5.657597 6.583944 8.226773 9.375174 44 H 7.118009 8.280386 3.738315 4.622368 6.612472 45 H 7.968816 6.744261 7.403844 9.172024 11.187360 46 H 5.469216 4.941774 4.298278 5.827553 9.407080 47 H 9.685263 8.534541 8.751856 10.583129 13.261046 48 H 7.773684 7.209116 6.359908 7.876395 11.818104 41 42 43 44 45 41 H 0.000000 42 H 6.136625 0.000000 43 H 10.393134 7.518415 0.000000 44 H 5.551657 4.160469 9.308526 0.000000 45 H 11.533793 9.229655 2.257413 10.240567 0.000000 46 H 8.295996 7.970523 4.768284 7.574976 4.281815 47 H 13.043915 11.159010 4.694582 11.464832 2.450128 48 H 10.305358 10.164812 6.317728 9.178441 4.944931 46 47 48 46 H 0.000000 47 H 4.942652 0.000000 48 H 2.475521 4.291589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2855160 0.0627135 0.0605838 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.7471841712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.7073892235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.007592 -0.005126 -0.009032 Rot= 1.000000 0.000660 0.000137 -0.000405 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3520. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3472 796. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2390. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2600 2150. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55903074 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000074060 0.000029506 -0.000472056 2 9 0.000031729 0.000258307 -0.000608485 3 9 -0.000817122 -0.000136758 -0.000208839 4 8 0.000766923 -0.000621506 0.000236709 5 7 -0.000183244 0.001059731 -0.000535821 6 7 0.000798349 0.000312242 -0.000543524 7 7 0.000532477 -0.000663562 -0.000607357 8 7 -0.001240754 0.001195543 0.000324075 9 7 0.000164209 0.000024282 -0.000007522 10 6 -0.000416239 -0.000688281 0.000452504 11 6 -0.000198050 0.000560662 -0.000199793 12 6 0.000624625 -0.000581657 -0.000490306 13 6 -0.000111482 0.000293824 -0.000307632 14 6 0.000131058 0.000266826 0.000202919 15 6 -0.000432716 0.000204278 0.000778127 16 6 0.000408212 -0.000125784 0.000973524 17 6 0.000254441 0.000422700 0.000489185 18 6 -0.000214527 -0.000252523 -0.000450178 19 6 -0.000500881 -0.000065505 -0.000266904 20 6 -0.000595911 -0.000031638 -0.000083757 21 6 0.000563416 -0.000342400 -0.001318404 22 6 -0.000237708 0.000029815 0.000252847 23 6 0.001335821 0.000250468 0.000396309 24 6 -0.000350770 0.000063198 -0.000285336 25 6 -0.000016569 -0.001301782 0.001715212 26 6 -0.000098063 -0.000023609 0.000057303 27 6 -0.000110167 -0.000319329 0.000821589 28 6 0.000235547 0.000120877 -0.000285232 29 6 0.000282941 0.000146948 -0.000300369 30 6 -0.000019142 -0.000102657 0.000374329 31 6 -0.000154283 0.000010608 -0.000142937 32 1 0.000053382 0.000065581 -0.000224563 33 1 -0.000013077 0.000008845 0.000099124 34 1 -0.000375833 -0.000209278 0.000243373 35 1 0.000072289 -0.000008444 -0.000289541 36 1 0.000127050 -0.000009527 0.000064107 37 1 0.000116358 -0.000006411 -0.000044583 38 1 0.000002523 0.000149265 0.000272743 39 1 -0.000265094 -0.000272477 -0.000218725 40 1 0.000080209 -0.000024193 -0.000003638 41 1 0.000126481 0.000008055 0.000052253 42 1 -0.000117420 0.000389255 0.000022478 43 1 -0.000157560 0.000019143 0.000024868 44 1 -0.000026087 -0.000115722 0.000149783 45 1 0.000028053 0.000042382 -0.000073937 46 1 -0.000070108 0.000018388 -0.000118197 47 1 -0.000060740 -0.000007535 -0.000027363 48 1 -0.000026606 -0.000040153 0.000111639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001715212 RMS 0.000429742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001474000 RMS 0.000317272 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.57D-04 DEPred=-2.34D-04 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 5.0454D-01 5.7578D-01 Trust test= 6.72D-01 RLast= 1.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00230 0.00272 0.00415 0.00438 0.00781 Eigenvalues --- 0.01134 0.01206 0.01295 0.01456 0.01648 Eigenvalues --- 0.01720 0.01723 0.01741 0.01783 0.01842 Eigenvalues --- 0.02031 0.02117 0.02121 0.02183 0.02190 Eigenvalues --- 0.02218 0.02222 0.02224 0.02227 0.02236 Eigenvalues --- 0.02256 0.02261 0.02282 0.02286 0.02293 Eigenvalues --- 0.02313 0.02317 0.02328 0.02335 0.02411 Eigenvalues --- 0.02516 0.02568 0.02593 0.03892 0.04448 Eigenvalues --- 0.04808 0.04951 0.05451 0.05665 0.05757 Eigenvalues --- 0.05825 0.06412 0.07010 0.09206 0.12614 Eigenvalues --- 0.14864 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16045 0.16750 Eigenvalues --- 0.16821 0.17430 0.18127 0.21593 0.22011 Eigenvalues --- 0.22380 0.22508 0.23275 0.23635 0.23798 Eigenvalues --- 0.23869 0.24142 0.24551 0.24634 0.24773 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26637 0.28017 0.29678 0.29767 Eigenvalues --- 0.30052 0.30234 0.32675 0.33343 0.34556 Eigenvalues --- 0.34936 0.34948 0.34974 0.35182 0.35444 Eigenvalues --- 0.35816 0.35927 0.35938 0.35994 0.36014 Eigenvalues --- 0.36052 0.36145 0.36217 0.36329 0.36421 Eigenvalues --- 0.36495 0.39071 0.41296 0.42129 0.42885 Eigenvalues --- 0.43395 0.43695 0.44942 0.45985 0.46242 Eigenvalues --- 0.47309 0.47389 0.47746 0.47980 0.48062 Eigenvalues --- 0.48326 0.48816 0.48895 0.49658 0.52250 Eigenvalues --- 0.53081 0.53501 0.55666 0.56860 0.59647 Eigenvalues --- 0.61732 0.65782 1.28340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.41473245D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65572 0.34428 Iteration 1 RMS(Cart)= 0.03900752 RMS(Int)= 0.00019723 Iteration 2 RMS(Cart)= 0.00046877 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29697 -0.00052 0.00103 -0.00303 -0.00201 3.29496 R2 3.23371 -0.00037 0.00113 -0.00281 -0.00168 3.23203 R3 2.55683 -0.00060 0.00103 -0.00263 -0.00160 2.55524 R4 2.53027 0.00085 -0.00149 0.00369 0.00220 2.53247 R5 2.65724 -0.00016 -0.00183 0.00289 0.00106 2.65830 R6 1.83564 0.00011 0.00007 0.00004 0.00011 1.83574 R7 2.55263 -0.00090 -0.00088 0.00029 -0.00059 2.55204 R8 2.72825 0.00051 -0.00059 0.00200 0.00141 2.72966 R9 2.53092 0.00012 0.00137 -0.00218 -0.00081 2.53011 R10 2.44620 0.00060 -0.00126 0.00286 0.00160 2.44780 R11 2.60025 -0.00035 -0.00102 0.00124 0.00023 2.60048 R12 2.49476 0.00029 0.00046 -0.00044 0.00001 2.49478 R13 2.49571 -0.00024 -0.00204 0.00323 0.00119 2.49689 R14 2.55572 -0.00035 -0.00099 0.00119 0.00021 2.55593 R15 2.19114 0.00015 -0.00043 0.00083 0.00040 2.19154 R16 2.93945 -0.00120 -0.00069 -0.00214 -0.00283 2.93663 R17 2.91760 -0.00071 -0.00065 -0.00078 -0.00143 2.91617 R18 2.88501 -0.00008 -0.00012 0.00001 -0.00011 2.88490 R19 2.88446 -0.00009 -0.00027 0.00023 -0.00003 2.88443 R20 2.83549 -0.00039 -0.00068 0.00026 -0.00042 2.83507 R21 2.06147 -0.00021 0.00061 -0.00151 -0.00091 2.06057 R22 2.05703 -0.00000 0.00022 -0.00039 -0.00017 2.05686 R23 2.05040 0.00040 0.00039 0.00020 0.00058 2.05098 R24 2.62576 -0.00004 -0.00026 0.00040 0.00014 2.62590 R25 2.63205 -0.00011 -0.00043 0.00059 0.00015 2.63221 R26 2.05396 0.00024 -0.00002 0.00055 0.00053 2.05449 R27 2.05744 -0.00014 0.00008 -0.00045 -0.00037 2.05707 R28 2.05679 0.00003 0.00014 -0.00018 -0.00003 2.05675 R29 2.60801 0.00015 -0.00009 0.00039 0.00030 2.60830 R30 2.62232 0.00023 -0.00016 0.00064 0.00049 2.62281 R31 2.04025 -0.00010 0.00012 -0.00042 -0.00029 2.03996 R32 2.58548 0.00027 0.00008 0.00024 0.00033 2.58581 R33 2.77154 -0.00024 -0.00016 -0.00023 -0.00039 2.77115 R34 2.61468 -0.00027 -0.00003 -0.00037 -0.00041 2.61428 R35 2.03895 -0.00005 -0.00013 0.00011 -0.00001 2.03894 R36 2.61267 -0.00019 -0.00007 -0.00018 -0.00025 2.61242 R37 2.04044 -0.00009 -0.00011 0.00000 -0.00010 2.04034 R38 2.03566 -0.00011 0.00002 -0.00026 -0.00024 2.03542 R39 2.03424 -0.00008 -0.00022 0.00022 -0.00000 2.03423 R40 2.64326 0.00009 -0.00076 0.00145 0.00069 2.64395 R41 2.64455 -0.00055 -0.00102 0.00085 -0.00017 2.64438 R42 2.03561 -0.00018 -0.00026 0.00007 -0.00019 2.03543 R43 2.60972 0.00023 0.00018 0.00005 0.00023 2.60995 R44 2.04234 -0.00008 0.00039 -0.00084 -0.00045 2.04188 R45 2.61081 0.00028 0.00035 -0.00017 0.00018 2.61099 R46 2.04004 0.00012 0.00040 -0.00044 -0.00004 2.04000 R47 2.64434 -0.00025 -0.00080 0.00098 0.00018 2.64451 R48 2.04153 -0.00006 0.00008 -0.00028 -0.00020 2.04133 R49 2.64168 -0.00005 -0.00053 0.00083 0.00030 2.64198 R50 2.04194 -0.00012 0.00001 -0.00027 -0.00026 2.04168 R51 2.69589 0.00008 0.00085 -0.00132 -0.00047 2.69542 A1 1.55999 -0.00004 -0.00101 0.00154 0.00052 1.56051 A2 1.86630 -0.00037 -0.00016 -0.00148 -0.00164 1.86467 A3 2.09196 0.00002 -0.00054 0.00086 0.00033 2.09229 A4 1.91267 0.00010 -0.00055 0.00100 0.00045 1.91313 A5 2.26951 -0.00014 0.00082 -0.00197 -0.00115 2.26837 A6 1.95485 -0.00045 0.00063 -0.00231 -0.00168 1.95317 A7 1.79264 -0.00092 -0.00175 0.00004 -0.00171 1.79093 A8 1.79579 -0.00147 -0.00222 -0.00090 -0.00312 1.79267 A9 1.87843 -0.00076 -0.00188 -0.00007 -0.00196 1.87647 A10 1.89800 0.00014 -0.00064 0.00041 -0.00023 1.89776 A11 1.92444 0.00075 0.00140 0.00360 0.00500 1.92944 A12 1.91716 0.00035 0.00050 -0.00122 -0.00072 1.91644 A13 1.90724 0.00059 0.00053 0.00267 0.00319 1.91043 A14 1.93763 -0.00105 0.00004 -0.00525 -0.00521 1.93242 A15 1.94009 0.00028 -0.00126 0.00313 0.00188 1.94197 A16 1.94870 -0.00027 -0.00155 0.00067 -0.00087 1.94783 A17 1.85151 -0.00005 0.00073 -0.00119 -0.00046 1.85104 A18 1.92392 -0.00009 -0.00105 0.00099 -0.00004 1.92388 A19 1.91305 0.00006 0.00257 -0.00250 0.00008 1.91313 A20 1.88418 0.00007 0.00077 -0.00143 -0.00066 1.88352 A21 1.93031 -0.00064 0.00010 -0.00278 -0.00269 1.92762 A22 1.90097 0.00026 0.00118 -0.00039 0.00079 1.90176 A23 1.88356 0.00009 0.00017 -0.00142 -0.00126 1.88230 A24 1.88740 0.00019 -0.00172 0.00437 0.00265 1.89005 A25 1.95495 0.00013 -0.00039 0.00029 -0.00010 1.95485 A26 1.90602 -0.00003 0.00074 -0.00009 0.00065 1.90667 A27 2.14248 -0.00138 0.00074 -0.00546 -0.00473 2.13775 A28 2.10762 0.00130 -0.00063 0.00501 0.00438 2.11200 A29 2.03306 0.00008 -0.00011 0.00050 0.00038 2.03344 A30 1.91453 0.00022 -0.00215 0.00478 0.00263 1.91716 A31 1.93102 -0.00003 0.00002 -0.00017 -0.00015 1.93087 A32 1.92181 0.00001 0.00070 -0.00117 -0.00047 1.92134 A33 1.90227 -0.00010 0.00059 -0.00150 -0.00091 1.90136 A34 1.89888 -0.00011 0.00028 -0.00099 -0.00072 1.89816 A35 1.89484 0.00001 0.00060 -0.00103 -0.00044 1.89440 A36 1.98585 0.00030 0.00037 0.00035 0.00072 1.98657 A37 2.11899 -0.00043 0.00033 -0.00191 -0.00158 2.11741 A38 2.17831 0.00013 -0.00073 0.00162 0.00089 2.17920 A39 2.07520 -0.00031 0.00019 -0.00128 -0.00110 2.07410 A40 2.04758 0.00028 -0.00019 0.00114 0.00095 2.04853 A41 2.16038 0.00003 -0.00000 0.00013 0.00013 2.16051 A42 2.12960 -0.00016 -0.00010 -0.00032 -0.00041 2.12919 A43 2.05673 0.00043 -0.00139 0.00430 0.00291 2.05964 A44 2.09685 -0.00027 0.00148 -0.00399 -0.00251 2.09435 A45 1.99983 0.00014 -0.00036 0.00101 0.00065 2.00048 A46 2.07491 -0.00019 -0.00165 0.00227 0.00062 2.07554 A47 2.20841 0.00005 0.00199 -0.00327 -0.00128 2.20714 A48 2.04452 -0.00015 0.00049 -0.00139 -0.00090 2.04363 A49 2.11368 0.00002 0.00028 -0.00048 -0.00020 2.11348 A50 2.12498 0.00013 -0.00078 0.00187 0.00109 2.12607 A51 2.06733 -0.00000 0.00066 -0.00115 -0.00049 2.06684 A52 2.12319 -0.00011 0.00047 -0.00132 -0.00085 2.12234 A53 2.09267 0.00011 -0.00113 0.00247 0.00134 2.09401 A54 1.92363 0.00083 0.00176 -0.00030 0.00145 1.92508 A55 2.13928 -0.00006 -0.00035 0.00093 0.00057 2.13985 A56 2.22027 -0.00077 -0.00140 -0.00063 -0.00204 2.21823 A57 1.92425 0.00005 0.00037 -0.00060 -0.00023 1.92401 A58 2.10906 -0.00015 0.00029 -0.00112 -0.00084 2.10822 A59 2.24986 0.00011 -0.00066 0.00174 0.00109 2.25094 A60 2.06807 -0.00011 0.00031 -0.00088 -0.00056 2.06750 A61 2.08365 -0.00009 0.00063 -0.00135 -0.00072 2.08293 A62 2.13147 0.00021 -0.00094 0.00223 0.00128 2.13275 A63 2.12358 0.00025 0.00171 -0.00218 -0.00047 2.12311 A64 2.08351 -0.00014 -0.00157 0.00230 0.00073 2.08423 A65 2.07609 -0.00011 -0.00014 -0.00012 -0.00026 2.07584 A66 1.99988 0.00146 0.00273 0.00009 0.00282 2.00270 A67 2.12502 -0.00069 -0.00102 -0.00043 -0.00144 2.12357 A68 2.15827 -0.00077 -0.00171 0.00034 -0.00137 2.15690 A69 2.10779 0.00005 0.00017 -0.00011 0.00006 2.10785 A70 2.09894 0.00000 -0.00053 0.00096 0.00043 2.09937 A71 2.07642 -0.00006 0.00035 -0.00084 -0.00049 2.07593 A72 2.10797 0.00013 -0.00064 0.00148 0.00084 2.10881 A73 2.07276 0.00000 -0.00144 0.00261 0.00116 2.07393 A74 2.10245 -0.00013 0.00208 -0.00408 -0.00200 2.10045 A75 2.09031 -0.00001 0.00075 -0.00130 -0.00055 2.08976 A76 2.10022 -0.00001 0.00099 -0.00177 -0.00079 2.09943 A77 2.09265 0.00002 -0.00174 0.00308 0.00134 2.09398 A78 2.08995 -0.00001 0.00148 -0.00262 -0.00113 2.08882 A79 2.10123 -0.00002 0.00021 -0.00044 -0.00024 2.10099 A80 2.09201 0.00003 -0.00169 0.00306 0.00137 2.09338 A81 2.09425 -0.00005 -0.00163 0.00267 0.00104 2.09529 A82 2.09347 0.00012 0.00047 -0.00045 0.00001 2.09348 A83 2.09547 -0.00007 0.00116 -0.00221 -0.00105 2.09441 A84 3.14330 -0.00015 -0.00101 -0.00490 -0.00591 3.13740 A85 3.14130 0.00002 -0.00004 0.00083 0.00079 3.14209 D1 0.00361 0.00006 0.00054 0.00209 0.00263 0.00624 D2 -3.13046 -0.00001 0.00337 -0.00655 -0.00317 -3.13364 D3 -0.00177 -0.00012 -0.00099 -0.00302 -0.00401 -0.00577 D4 3.13368 -0.00002 -0.00074 0.00009 -0.00065 3.13303 D5 -2.88803 0.00033 0.00915 -0.00760 0.00155 -2.88648 D6 -0.81203 0.00039 0.00833 -0.00886 -0.00053 -0.81256 D7 1.31624 -0.00036 0.00884 -0.01283 -0.00399 1.31225 D8 3.02388 0.00004 0.00003 0.00144 0.00147 3.02535 D9 0.01227 0.00016 0.00184 0.00233 0.00417 0.01644 D10 -1.03081 0.00010 0.00262 0.00354 0.00616 -1.02465 D11 1.04110 0.00011 0.00130 0.00698 0.00828 1.04939 D12 3.10837 0.00028 0.00293 0.00586 0.00879 3.11715 D13 1.95060 -0.00002 0.00024 0.00276 0.00301 1.95361 D14 -2.26067 -0.00000 -0.00108 0.00621 0.00513 -2.25554 D15 -0.19340 0.00016 0.00055 0.00508 0.00563 -0.18777 D16 -0.01819 -0.00021 -0.00209 -0.00315 -0.00525 -0.02344 D17 3.12265 0.00004 -0.00240 0.00485 0.00246 3.12511 D18 -3.01244 -0.00010 0.00011 -0.00246 -0.00235 -3.01479 D19 0.12841 0.00015 -0.00019 0.00554 0.00535 0.13376 D20 -0.00437 0.00002 0.00007 -0.00052 -0.00044 -0.00481 D21 3.12941 0.00009 -0.00286 0.00845 0.00559 3.13500 D22 0.00300 -0.00012 -0.00088 -0.00193 -0.00281 0.00019 D23 -3.13108 -0.00009 0.00036 -0.00288 -0.00251 -3.13359 D24 -0.00269 -0.00007 -0.00110 -0.00080 -0.00190 -0.00458 D25 3.13258 -0.00005 -0.00092 0.00006 -0.00087 3.13172 D26 0.01531 0.00014 0.00129 0.00245 0.00374 0.01905 D27 -3.12549 -0.00013 0.00161 -0.00601 -0.00440 -3.12989 D28 -0.00778 -0.00004 -0.00008 -0.00100 -0.00108 -0.00886 D29 3.14027 -0.00007 -0.00027 -0.00187 -0.00213 3.13814 D30 -0.93284 -0.00006 0.01810 0.00622 0.02433 -0.90851 D31 1.22349 -0.00017 0.01472 0.01030 0.02502 1.24851 D32 -3.01129 -0.00026 0.01526 0.00823 0.02349 -2.98780 D33 -2.99653 0.00002 0.01969 0.00645 0.02614 -2.97039 D34 -0.84020 -0.00008 0.01630 0.01052 0.02682 -0.81338 D35 1.20820 -0.00017 0.01684 0.00846 0.02530 1.23350 D36 1.15704 0.00072 0.01899 0.01201 0.03100 1.18805 D37 -2.96981 0.00062 0.01560 0.01609 0.03169 -2.93812 D38 -0.92141 0.00053 0.01614 0.01402 0.03017 -0.89125 D39 1.28468 0.00046 0.00584 0.00294 0.00878 1.29346 D40 -0.79546 0.00040 0.00540 0.00237 0.00777 -0.78768 D41 -2.89661 0.00022 0.00585 -0.00059 0.00527 -2.89134 D42 -2.94696 -0.00018 0.00347 0.00241 0.00588 -2.94108 D43 1.25609 -0.00025 0.00304 0.00183 0.00487 1.26096 D44 -0.84506 -0.00042 0.00349 -0.00113 0.00236 -0.84270 D45 -0.83554 0.00011 0.00449 0.00152 0.00601 -0.82953 D46 -2.91568 0.00004 0.00405 0.00095 0.00500 -2.91068 D47 1.26635 -0.00013 0.00451 -0.00201 0.00250 1.26885 D48 -3.03294 0.00008 0.01296 -0.00878 0.00419 -3.02875 D49 0.11717 -0.00004 0.01311 -0.01530 -0.00218 0.11499 D50 1.18896 0.00021 0.01411 -0.01245 0.00165 1.19060 D51 -1.94412 0.00009 0.01425 -0.01897 -0.00472 -1.94884 D52 -0.92829 0.00006 0.01311 -0.00932 0.00379 -0.92450 D53 2.22182 -0.00006 0.01326 -0.01584 -0.00258 2.21924 D54 1.13785 -0.00016 -0.00300 -0.00387 -0.00687 1.13098 D55 -0.96138 -0.00016 -0.00236 -0.00498 -0.00734 -0.96873 D56 -3.05608 -0.00016 -0.00357 -0.00283 -0.00640 -3.06248 D57 -1.03257 0.00005 0.00062 -0.00768 -0.00706 -1.03962 D58 -3.13180 0.00005 0.00126 -0.00878 -0.00753 -3.13933 D59 1.05669 0.00005 0.00005 -0.00663 -0.00658 1.05011 D60 -3.10413 -0.00002 -0.00128 -0.00499 -0.00627 -3.11040 D61 1.07983 -0.00002 -0.00064 -0.00610 -0.00674 1.07309 D62 -1.01487 -0.00002 -0.00185 -0.00395 -0.00580 -1.02066 D63 1.88865 -0.00018 -0.00092 -0.00866 -0.00957 1.87908 D64 -1.24456 -0.00026 0.00223 -0.01827 -0.01604 -1.26060 D65 -2.22908 -0.00008 -0.00439 -0.00341 -0.00780 -2.23688 D66 0.92089 -0.00015 -0.00124 -0.01303 -0.01427 0.90662 D67 -0.13995 -0.00001 -0.00140 -0.00673 -0.00813 -0.14808 D68 3.01002 -0.00009 0.00175 -0.01635 -0.01460 2.99542 D69 0.01072 -0.00000 0.00099 -0.00291 -0.00190 0.00882 D70 -3.13808 -0.00009 0.00042 -0.00459 -0.00416 3.14095 D71 -3.13904 0.00012 0.00084 0.00337 0.00421 -3.13483 D72 -0.00466 0.00004 0.00027 0.00169 0.00196 -0.00270 D73 3.13516 0.00008 -0.00047 0.00495 0.00449 3.13964 D74 -0.00411 0.00019 0.00074 0.00665 0.00741 0.00330 D75 0.00156 -0.00002 -0.00034 -0.00115 -0.00149 0.00007 D76 -3.13770 0.00009 0.00087 0.00056 0.00143 -3.13627 D77 3.13931 -0.00012 -0.00078 -0.00269 -0.00346 3.13584 D78 -0.00008 -0.00009 -0.00023 -0.00278 -0.00301 -0.00309 D79 0.00482 -0.00003 -0.00022 -0.00102 -0.00123 0.00359 D80 -3.13456 -0.00001 0.00033 -0.00111 -0.00078 -3.13534 D81 0.00110 0.00000 0.00035 0.00000 0.00036 0.00146 D82 -3.14152 0.00004 0.00017 0.00133 0.00151 -3.14001 D83 3.14031 -0.00011 -0.00089 -0.00173 -0.00261 3.13771 D84 -0.00231 -0.00007 -0.00107 -0.00040 -0.00146 -0.00377 D85 -0.00023 0.00016 0.00127 0.00345 0.00473 0.00449 D86 -3.13505 0.00005 0.00100 0.00004 0.00103 -3.13402 D87 3.13317 0.00012 -0.00011 0.00452 0.00441 3.13758 D88 -0.00164 0.00002 -0.00039 0.00110 0.00072 -0.00093 D89 -3.01346 -0.00005 0.00038 -0.00411 -0.00373 -3.01719 D90 0.13063 -0.00010 0.00049 -0.00606 -0.00557 0.12506 D91 0.13663 -0.00002 0.00181 -0.00521 -0.00340 0.13324 D92 -3.00246 -0.00006 0.00192 -0.00716 -0.00524 -3.00770 D93 3.14159 -0.00001 -0.00040 0.00048 0.00008 -3.14151 D94 -0.00186 0.00001 0.00022 -0.00025 -0.00002 -0.00188 D95 -0.00223 -0.00003 -0.00094 0.00056 -0.00038 -0.00261 D96 3.13751 -0.00001 -0.00032 -0.00016 -0.00048 3.13703 D97 3.13876 0.00002 0.00033 0.00000 0.00033 3.13909 D98 -0.00096 0.00000 -0.00029 0.00073 0.00044 -0.00052 D99 -0.00182 -0.00001 0.00051 -0.00130 -0.00079 -0.00262 D100 -3.14155 -0.00003 -0.00012 -0.00057 -0.00069 3.14095 D101 -3.13394 -0.00005 0.00031 -0.00237 -0.00206 -3.13600 D102 0.01648 -0.00004 0.00099 -0.00324 -0.00225 0.01423 D103 0.00516 -0.00001 0.00020 -0.00042 -0.00022 0.00494 D104 -3.12760 0.00000 0.00087 -0.00129 -0.00041 -3.12802 D105 3.13526 0.00005 -0.00043 0.00252 0.00209 3.13735 D106 -0.00312 0.00003 -0.00048 0.00195 0.00147 -0.00165 D107 -0.00390 0.00001 -0.00033 0.00062 0.00030 -0.00360 D108 3.14091 -0.00001 -0.00038 0.00005 -0.00033 3.14058 D109 -0.00295 0.00000 0.00006 -0.00015 -0.00009 -0.00304 D110 -3.14022 0.00001 0.00025 -0.00006 0.00019 -3.14003 D111 3.12992 -0.00001 -0.00061 0.00071 0.00011 3.13003 D112 -0.00734 0.00000 -0.00042 0.00080 0.00038 -0.00696 D113 0.00046 0.00000 0.00019 -0.00025 -0.00006 0.00040 D114 -3.13914 -0.00002 -0.00002 -0.00046 -0.00048 -3.13962 D115 3.13878 0.00002 0.00024 0.00034 0.00058 3.13936 D116 -0.00083 0.00001 0.00003 0.00014 0.00016 -0.00066 D117 -0.00057 0.00001 -0.00020 0.00053 0.00033 -0.00025 D118 -3.14087 0.00002 0.00004 0.00077 0.00080 -3.14006 D119 3.13671 -0.00001 -0.00038 0.00042 0.00004 3.13676 D120 -0.00358 0.00001 -0.00014 0.00067 0.00052 -0.00306 D121 0.00181 -0.00001 0.00007 -0.00033 -0.00025 0.00156 D122 -3.14108 -0.00002 -0.00017 -0.00057 -0.00073 3.14137 D123 3.14142 0.00001 0.00028 -0.00012 0.00016 3.14159 D124 -0.00147 -0.00001 0.00005 -0.00036 -0.00032 -0.00178 Item Value Threshold Converged? Maximum Force 0.001474 0.000002 NO RMS Force 0.000317 0.000001 NO Maximum Displacement 0.177518 0.000006 NO RMS Displacement 0.039062 0.000004 NO Predicted change in Energy=-7.139879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.739864 -1.619550 2.590408 2 9 0 -3.535235 -0.889076 1.751314 3 9 0 -6.946290 -0.941542 -1.443938 4 8 0 -0.788447 0.282441 -1.254616 5 7 0 -2.148437 1.987022 0.773135 6 7 0 1.555240 -1.048616 0.234203 7 7 0 -1.944058 2.721676 -0.341455 8 7 0 -3.756283 3.463736 0.768646 9 7 0 8.643416 0.857437 -1.695380 10 6 0 -1.498763 -0.197188 -0.139160 11 6 0 -0.871123 -1.560396 0.264117 12 6 0 -1.344648 0.812085 1.017989 13 6 0 -2.971365 -0.398542 -0.487707 14 6 0 -0.787010 -2.506300 -0.930876 15 6 0 0.484505 -1.383144 0.881869 16 6 0 -3.923882 -0.739420 0.464874 17 6 0 -3.426155 -0.248737 -1.795723 18 6 0 2.648782 -0.953730 1.064172 19 6 0 -5.261313 -0.927200 0.180058 20 6 0 -4.759629 -0.429111 -2.135819 21 6 0 -3.238861 2.431215 1.410523 22 6 0 2.391044 -1.226426 2.380070 23 6 0 -5.653761 -0.765783 -1.136669 24 6 0 3.943571 -0.573222 0.490459 25 6 0 -2.932711 3.595394 -0.296137 26 6 0 5.119160 -0.601481 1.248566 27 6 0 4.010554 -0.170269 -0.847939 28 6 0 6.328112 -0.232989 0.691642 29 6 0 5.214313 0.199169 -1.416718 30 6 0 6.381293 0.170309 -0.647346 31 6 0 7.627703 0.550026 -1.227657 32 1 0 -1.531768 -1.984509 1.020860 33 1 0 -0.298268 1.105637 1.078168 34 1 0 -1.653141 0.390328 1.969253 35 1 0 -0.104445 -2.102018 -1.674274 36 1 0 -1.767220 -2.637805 -1.385681 37 1 0 -0.420113 -3.480010 -0.611716 38 1 0 -1.021384 1.220222 -1.354575 39 1 0 -2.705548 0.011008 -2.556366 40 1 0 -5.965221 -1.186008 0.955742 41 1 0 -5.105022 -0.312772 -3.152146 42 1 0 -3.602443 1.983042 2.319970 43 1 0 3.066022 -1.215316 3.218562 44 1 0 -3.055234 4.350597 -1.054295 45 1 0 5.094564 -0.921057 2.280451 46 1 0 3.102582 -0.150026 -1.431502 47 1 0 7.231241 -0.259122 1.283725 48 1 0 5.257408 0.510833 -2.450301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.417482 0.000000 3 F 8.707044 4.674150 0.000000 4 O 4.553846 4.237087 6.281163 0.000000 5 N 4.965092 3.339458 6.042457 2.977742 0.000000 6 N 2.557833 5.314133 8.666235 3.079149 4.819001 7 N 5.886044 4.466436 6.297377 2.849415 1.350481 8 N 7.026661 4.467826 5.871810 4.798153 2.183087 9 N 9.325748 12.776914 15.695174 9.459647 11.128056 10 C 3.805931 2.863533 5.650846 1.406710 2.454615 11 C 2.830267 3.124086 6.340985 2.389442 3.804577 12 C 3.567989 2.868865 6.365115 2.398878 1.444475 13 C 4.973819 2.360463 4.124228 2.411849 2.820966 14 C 3.939177 4.166809 6.375612 2.807470 4.994706 15 C 1.743618 4.142264 7.798789 2.993183 4.278110 16 C 5.200293 1.352172 3.580415 3.719112 3.268136 17 C 6.202661 3.606023 3.604869 2.744532 3.637337 18 C 2.533117 6.222412 9.917468 4.326596 5.634363 19 C 6.504096 2.334447 2.340238 4.850572 4.305162 20 C 7.348387 4.101281 2.350058 4.129542 4.595436 21 C 5.799231 3.350867 5.767883 4.210074 1.338877 22 C 1.710317 5.969081 10.094058 5.059327 5.789248 23 C 7.449729 3.583824 1.340126 4.978350 4.848977 24 C 3.970935 7.590919 11.066464 5.115607 6.614176 25 C 7.001114 4.966443 6.165230 4.061060 2.084535 26 C 4.692040 8.673754 12.366904 6.476655 7.729447 27 C 4.961860 8.013222 11.000114 4.837431 6.724207 28 C 6.062704 9.941779 13.463748 7.395877 8.762818 29 C 6.275786 9.368847 12.214018 6.005526 7.886823 30 C 6.746285 10.257358 13.397583 7.196285 8.835978 31 C 8.168660 11.642872 14.651718 8.420445 10.081718 32 H 2.785137 2.397377 6.039873 3.296874 4.026749 33 H 3.285002 3.861342 7.399200 2.521865 2.071959 34 H 3.186207 2.286187 6.437482 3.339560 2.055590 35 H 4.374145 4.997619 6.943386 2.515873 5.185361 36 H 4.809533 4.003082 5.450089 3.082696 5.118090 37 H 3.880780 4.690504 7.051766 3.834714 5.898589 38 H 5.170028 4.518310 6.307593 0.971434 2.526932 39 H 6.404598 4.478240 4.486507 2.333132 3.911596 40 H 6.915075 2.574090 2.603982 5.817304 4.966821 41 H 8.297427 5.180760 2.589130 4.752655 5.425705 42 H 5.648667 2.928643 5.822500 4.856777 2.122933 43 H 2.443152 6.770217 11.048088 6.091759 6.589815 44 H 7.957970 5.962886 6.580187 4.661367 3.122221 45 H 4.421242 8.646065 12.603716 6.968136 7.949214 46 H 4.890572 7.398454 10.080004 3.918982 6.082812 47 H 6.759893 10.795021 14.453658 8.429227 9.658377 48 H 7.096160 9.844993 12.330954 6.167187 8.210739 6 7 8 9 10 6 N 0.000000 7 N 5.176057 0.000000 8 N 6.989937 2.251030 0.000000 9 N 7.589372 10.835272 12.908011 0.000000 10 C 3.192375 2.959557 4.395779 10.314933 0.000000 11 C 2.479930 4.455788 5.815548 10.010594 1.553995 12 C 3.533536 2.419487 3.592966 10.350162 1.543171 13 C 4.629676 3.288237 4.136630 11.744747 1.526625 14 C 2.994727 5.386827 6.880864 10.041520 2.542716 15 C 1.295320 4.923818 6.441222 8.844786 2.526330 16 C 5.492685 4.068052 4.217450 12.851211 2.557357 17 C 5.438263 3.624205 4.524095 12.120571 2.541988 18 C 1.376113 6.048023 7.786283 6.843324 4.384346 19 C 6.817849 4.958875 4.678875 14.143680 3.845985 20 C 6.773356 4.590711 4.959524 13.471852 3.830625 21 C 6.039565 2.197796 1.321300 12.381918 3.512543 22 C 2.309748 6.464312 7.898351 7.748802 4.747257 23 C 7.343635 5.153312 5.011934 14.399870 4.310723 24 C 2.448631 6.797986 8.698400 5.377102 5.491522 25 C 6.479953 1.320179 1.352541 11.977521 4.057650 26 C 3.732344 7.966215 9.773934 4.818262 6.773931 27 C 2.823312 6.639072 8.726001 4.820555 5.554787 28 C 4.863621 8.844554 10.740890 3.499649 7.870926 29 C 4.203727 7.665606 9.793100 3.502815 6.845045 30 C 5.055066 8.712893 10.752773 2.586063 7.904972 31 C 6.447286 9.854949 11.919314 1.159715 9.221471 32 H 3.320292 4.916712 5.890285 10.908207 2.131021 33 H 2.964553 2.708420 4.196940 9.365248 2.149518 34 H 3.921054 3.295328 3.912864 10.939232 2.194177 35 H 2.739798 5.331848 7.090938 9.234928 2.815861 36 H 4.023468 5.463123 6.769513 10.986081 2.753634 37 H 3.244884 6.391897 7.826304 10.106203 3.487652 38 H 3.782965 2.032757 4.125663 9.677609 1.927219 39 H 5.202344 3.582375 4.907248 11.413006 2.709716 40 H 7.556245 5.755212 5.151169 14.987208 4.703810 41 H 7.507857 5.205722 5.608362 13.874837 4.700697 42 H 6.335856 3.221646 2.150053 12.936425 3.902076 43 H 3.349127 7.298940 8.627830 7.716895 5.757442 44 H 7.215829 2.096720 2.145018 12.225857 4.893099 45 H 4.090259 8.347820 9.992470 5.618241 7.060486 46 H 2.444648 5.907914 8.058781 5.637859 4.779617 47 H 5.825958 9.783276 11.612522 3.480806 8.845417 48 H 4.831614 7.822798 10.016381 3.486414 7.175550 11 12 13 14 15 11 C 0.000000 12 C 2.534012 0.000000 13 C 2.515186 2.525657 0.000000 14 C 1.526374 3.888537 3.067646 0.000000 15 C 1.500254 2.860657 3.845545 2.482796 0.000000 16 C 3.167592 3.060318 1.389567 3.861340 4.474611 17 C 3.534343 3.657184 1.392904 3.579056 4.873361 18 C 3.660310 4.366660 5.856843 4.265602 2.213984 19 C 4.436414 4.366635 2.443205 4.873101 5.806449 20 C 4.707438 4.811358 2.432097 4.642015 6.125158 21 C 4.780522 2.522638 3.417946 5.989389 5.356516 22 C 3.902631 4.468355 6.137179 4.764501 2.429827 23 C 5.046507 5.069583 2.784110 5.172718 6.491066 24 C 4.920063 5.492051 6.985961 5.304280 3.574117 25 C 5.580878 3.463478 3.998714 6.499046 6.152309 26 C 6.145905 6.620585 8.277223 6.577321 4.714392 27 C 5.196142 5.755423 6.994931 5.336716 4.110513 28 C 7.333060 7.750479 9.375422 7.643655 5.958757 29 C 6.553916 7.023065 8.259881 6.600870 5.491657 30 C 7.511567 7.929400 9.371301 7.656970 6.286797 31 C 8.883091 9.252820 10.667124 8.957489 7.694967 32 H 1.090405 2.802849 2.619829 2.153184 2.108629 33 H 2.845799 1.088442 3.443830 4.161876 2.616352 34 H 2.706356 1.085334 2.897703 4.189437 2.982807 35 H 2.153720 4.156727 3.539633 1.087189 2.719836 36 H 2.164633 4.225866 2.696409 1.088556 3.433107 37 H 2.157640 4.683245 4.002463 1.088387 2.728731 38 H 3.220959 2.429019 2.678485 3.757848 3.747918 39 H 3.713428 3.907657 2.125498 3.558068 4.893011 40 H 5.154450 5.034476 3.415674 5.667131 6.453162 41 H 5.581516 5.726757 3.414540 5.328305 6.975800 42 H 4.923677 2.857260 3.735405 6.216821 5.486574 43 H 4.934464 5.329811 7.131170 5.807782 3.486048 44 H 6.438042 4.443144 4.783552 7.223372 7.011010 45 H 6.329596 6.786829 8.543707 6.886112 4.839649 46 H 4.544733 5.167545 6.151856 4.575104 3.704941 47 H 8.269294 8.646617 10.356185 8.616648 6.851523 48 H 7.015479 7.463708 8.508316 6.924358 6.121365 16 17 18 19 20 16 C 0.000000 17 C 2.366179 0.000000 18 C 6.603408 6.751362 0.000000 19 C 1.380255 2.780616 7.959395 0.000000 20 C 2.749249 1.387930 8.087010 2.421376 0.000000 21 C 3.378821 4.182970 6.800158 4.108930 4.803201 22 C 6.616906 7.227236 1.368350 7.967946 8.494769 23 C 2.357566 2.379898 8.591347 1.383416 1.382433 24 C 7.869250 7.723004 1.466428 9.216916 9.091963 25 C 4.511338 4.155670 7.327894 5.109110 4.787348 26 C 9.077984 9.078246 2.502168 10.440403 10.443862 27 C 8.062424 7.497273 2.474752 9.359339 8.868018 28 C 10.266999 10.066428 3.767720 11.621463 11.444256 29 C 9.376990 8.660367 3.750458 10.656319 10.019549 30 C 10.404867 9.883340 4.257275 11.723455 11.255887 31 C 11.745911 11.097230 5.683609 13.049543 12.459111 32 H 2.753466 3.812446 4.305970 3.966656 4.775246 33 H 4.114054 4.458392 3.595315 5.437908 5.708669 34 H 2.948856 4.210348 4.596978 4.237453 5.212808 35 H 4.584836 3.805675 4.049433 5.604644 4.968137 36 H 3.417545 2.937319 5.323436 4.193613 3.794146 37 H 4.576710 4.569386 4.313793 5.530005 5.519264 38 H 3.946528 2.852259 4.903725 4.994348 4.159942 39 H 3.342959 1.079500 6.535125 3.860076 2.142385 40 H 2.146500 3.859520 8.617817 1.078960 3.403542 41 H 3.828832 2.159300 8.849274 3.391980 1.079700 42 H 3.310060 4.685173 7.019934 3.974994 5.197270 43 H 7.527817 8.259885 2.209958 8.869048 9.514637 44 H 5.382442 4.673454 8.072149 5.851969 5.188473 45 H 9.201178 9.469418 2.731712 10.566734 10.809744 46 H 7.301699 6.539634 2.660876 8.553119 7.898627 47 H 11.195444 11.093386 4.640001 12.558993 12.470090 48 H 9.713777 8.741264 4.615343 10.937560 10.065954 21 22 23 24 25 21 C 0.000000 22 C 6.783376 0.000000 23 C 4.747707 8.791959 0.000000 24 C 7.839673 2.531333 9.736190 0.000000 25 C 2.088475 7.665142 5.208692 8.079563 0.000000 26 C 8.892692 3.018853 11.035042 1.399119 9.210455 27 C 8.026355 3.762755 9.686949 1.399345 7.917931 28 C 9.956994 4.397523 12.132265 2.417078 10.069512 29 C 9.188660 4.941536 10.914421 2.418408 8.897418 30 C 10.094249 5.199827 12.081317 2.791044 9.930016 31 C 11.339359 6.602581 13.346794 4.217397 11.030156 32 H 4.750223 4.220260 4.809475 5.679119 5.901901 33 H 3.242638 3.790233 6.090075 4.599692 3.876583 34 H 2.644221 4.374711 5.195027 5.868427 4.128164 35 H 6.315911 4.840644 5.733189 4.838360 6.508368 36 H 5.973228 5.784811 4.321073 6.355749 6.434147 37 H 6.854004 4.683164 5.918925 5.357793 7.514924 38 H 3.745594 5.619460 5.044860 5.592081 3.227213 39 H 4.677396 7.202423 3.363169 7.337251 4.243591 40 H 4.552381 8.476882 2.156799 9.938620 5.798718 41 H 5.641805 9.361154 2.137400 9.757738 5.305609 42 H 1.077100 6.798985 4.869527 8.174590 3.145192 43 H 7.504514 1.076469 9.757291 2.936822 8.454634 44 H 3.129388 8.518216 5.739030 8.695604 1.077101 45 H 9.024437 2.722535 11.279508 2.156350 9.564219 46 H 7.413083 4.024054 8.782916 2.140162 7.193190 47 H 10.810968 5.056200 13.120148 3.396572 10.984497 48 H 9.527876 5.879337 11.063860 3.398443 9.012935 26 27 28 29 30 26 C 0.000000 27 C 2.410453 0.000000 28 C 1.381128 2.783042 0.000000 29 C 2.784571 1.381677 2.423323 0.000000 30 C 2.404812 2.403463 1.399417 1.398073 0.000000 31 C 3.708158 3.707665 2.446581 2.446077 1.426353 32 H 6.797018 6.123822 8.059399 7.497989 8.369150 33 H 5.682588 4.889148 6.771280 6.118389 6.961951 34 H 6.882378 6.350454 8.106862 7.659195 8.452640 35 H 6.170953 4.620357 7.104127 5.800947 6.948586 36 H 7.649060 6.305599 8.696713 7.535994 8.650371 37 H 6.513841 5.535431 7.601343 6.777252 7.719146 38 H 6.913842 5.245049 7.766203 6.319045 7.510134 39 H 8.722311 6.932359 9.602921 8.003649 9.286571 40 H 11.103645 10.188282 12.333047 11.512136 12.523813 41 H 11.134789 9.403372 12.062240 10.476759 11.766173 42 H 9.159368 8.522330 10.304279 9.740648 10.571942 43 H 2.910851 4.303567 4.241641 5.301108 5.277899 44 H 9.830918 8.390838 10.587953 9.260190 10.329010 45 H 1.080518 3.394935 2.125886 3.865011 3.379163 46 H 3.384253 1.079523 3.862470 2.140459 3.386364 47 H 2.139938 3.863252 1.080226 3.401533 2.153104 48 H 3.864967 2.141521 3.401688 1.080409 2.151678 31 32 33 34 35 31 C 0.000000 32 H 9.766043 0.000000 33 H 8.273242 3.327733 0.000000 34 H 9.817321 2.560084 1.772394 0.000000 35 H 8.186508 3.052016 4.231141 4.678198 0.000000 36 H 9.922289 2.504730 4.716114 4.520861 1.770643 37 H 9.021525 2.477418 4.888630 4.812616 1.768484 38 H 8.675942 4.021627 2.540524 3.483629 3.461252 39 H 10.432261 4.261032 4.494780 4.661831 3.465357 40 H 13.876190 4.505259 6.114000 4.701711 6.488818 41 H 12.906214 5.742546 6.558378 6.215992 5.512829 42 H 11.864037 4.660134 3.637236 2.541559 6.699081 43 H 6.610161 5.153758 4.613735 5.139004 5.897283 44 H 11.340174 6.838185 4.762145 5.176044 7.122343 45 H 4.570306 6.828307 5.885203 6.880995 6.638088 46 H 4.583487 5.554872 4.409185 5.871457 3.762211 47 H 2.668135 8.935121 7.654954 8.934426 8.121473 48 H 2.667338 8.023004 6.608284 8.203820 6.014872 36 37 38 39 40 36 H 0.000000 37 H 1.767210 0.000000 38 H 3.929582 4.796410 0.000000 39 H 3.044203 4.603486 2.396437 0.000000 40 H 5.021274 6.202225 5.963979 4.938950 0.000000 41 H 4.434761 6.199481 4.717779 2.493445 4.286867 42 H 6.200978 6.968999 4.554782 5.335915 4.181713 43 H 6.825157 5.652698 6.599417 8.256190 9.310455 44 H 7.113829 8.273943 3.745125 4.605489 6.569800 45 H 7.966922 6.732350 7.429893 9.225253 11.141989 46 H 5.468649 4.916321 4.346330 5.918244 9.433835 47 H 9.682777 8.515282 8.789477 10.656409 13.233039 48 H 7.771277 7.179239 6.413040 7.979332 11.850224 41 42 43 44 45 41 H 0.000000 42 H 6.121483 0.000000 43 H 10.400311 7.450194 0.000000 44 H 5.509048 4.158174 9.311631 0.000000 45 H 11.572151 9.169149 2.254246 10.263044 0.000000 46 H 8.387602 7.973762 4.770668 7.636530 4.282649 47 H 13.109662 11.111697 4.691157 11.512056 2.448879 48 H 10.418776 10.169555 6.318051 9.262432 4.945386 46 47 48 46 H 0.000000 47 H 4.942691 0.000000 48 H 2.473452 4.293227 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2902422 0.0624975 0.0603761 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3117.2324948839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3117.1926535128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.002129 0.000081 0.005392 Rot= 1.000000 0.000450 -0.000147 0.000303 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40804032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 960. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2430 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 960. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3151 619. Error on total polarization charges = 0.01046 SCF Done: E(RPW6B95D3) = -1797.55908355 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000222812 0.000115784 -0.000138820 2 9 -0.000185041 -0.000150216 0.000056302 3 9 -0.000025752 -0.000029227 0.000017376 4 8 -0.000095002 -0.000395510 0.000214636 5 7 -0.000044500 0.000391338 -0.000257114 6 7 0.000206433 0.000110502 0.000105708 7 7 0.000316531 -0.000216667 -0.000018180 8 7 -0.000300748 0.000003135 -0.000018925 9 7 -0.000376512 -0.000034368 -0.000011455 10 6 -0.000028570 -0.000404603 0.000221264 11 6 0.000086774 0.000267233 -0.000324590 12 6 -0.000003178 0.000230538 -0.000176684 13 6 0.000156543 0.000065259 -0.000824381 14 6 0.000089922 0.000294074 0.000045570 15 6 0.000282052 -0.000376478 0.000117092 16 6 -0.000063540 -0.000060824 0.000176558 17 6 0.000386439 -0.000018248 0.000583642 18 6 -0.000179219 0.000205880 -0.000355071 19 6 -0.000139597 -0.000023169 -0.000164221 20 6 -0.000238698 -0.000057198 0.000075189 21 6 0.000387711 0.000518088 -0.000343707 22 6 0.000054964 -0.000206620 0.000109720 23 6 0.000175552 0.000087426 0.000010950 24 6 -0.000032842 0.000060079 -0.000302782 25 6 -0.000211598 -0.000416169 0.000694918 26 6 -0.000147149 0.000106253 -0.000305475 27 6 -0.000179109 -0.000225480 0.000525306 28 6 -0.000146141 0.000064961 -0.000348596 29 6 0.000229205 -0.000056272 0.000352075 30 6 -0.000071366 0.000007116 0.000014748 31 6 0.000745635 0.000067723 0.000068487 32 1 0.000055195 -0.000151596 0.000041070 33 1 0.000012326 -0.000005468 0.000009262 34 1 -0.000059789 0.000051143 0.000037974 35 1 -0.000040506 0.000033712 0.000083367 36 1 -0.000178498 0.000065743 -0.000032550 37 1 0.000032691 -0.000043720 0.000007421 38 1 -0.000065617 0.000043710 0.000071155 39 1 0.000106703 -0.000021716 -0.000067174 40 1 0.000020376 0.000003899 -0.000059651 41 1 0.000007271 0.000010758 0.000079631 42 1 -0.000135678 0.000117333 -0.000005574 43 1 -0.000080641 0.000015685 -0.000075559 44 1 -0.000026427 -0.000015397 0.000065521 45 1 -0.000027443 -0.000024375 0.000073333 46 1 -0.000179995 -0.000047059 0.000024928 47 1 0.000057820 0.000042594 -0.000112461 48 1 0.000075828 0.000000411 0.000059768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824381 RMS 0.000211555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647456 RMS 0.000173402 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.28D-05 DEPred=-7.14D-05 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 9.71D-02 DXNew= 8.4853D-01 2.9142D-01 Trust test= 7.40D-01 RLast= 9.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00299 0.00377 0.00440 0.00755 Eigenvalues --- 0.01081 0.01192 0.01320 0.01455 0.01646 Eigenvalues --- 0.01720 0.01736 0.01769 0.01800 0.01843 Eigenvalues --- 0.02031 0.02115 0.02121 0.02182 0.02189 Eigenvalues --- 0.02203 0.02224 0.02224 0.02227 0.02234 Eigenvalues --- 0.02256 0.02261 0.02282 0.02286 0.02294 Eigenvalues --- 0.02314 0.02319 0.02329 0.02348 0.02421 Eigenvalues --- 0.02527 0.02577 0.02609 0.03956 0.04488 Eigenvalues --- 0.04806 0.05333 0.05469 0.05684 0.05740 Eigenvalues --- 0.05827 0.06453 0.07533 0.09127 0.12629 Eigenvalues --- 0.14654 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16144 0.16784 Eigenvalues --- 0.16968 0.17213 0.18566 0.21984 0.22163 Eigenvalues --- 0.22297 0.22557 0.23287 0.23641 0.23836 Eigenvalues --- 0.23922 0.24218 0.24615 0.24755 0.24838 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26218 0.26973 0.27824 0.29391 0.29756 Eigenvalues --- 0.29964 0.30731 0.32575 0.33384 0.34560 Eigenvalues --- 0.34941 0.34973 0.35007 0.35213 0.35439 Eigenvalues --- 0.35824 0.35922 0.35937 0.35998 0.36037 Eigenvalues --- 0.36069 0.36149 0.36189 0.36325 0.36406 Eigenvalues --- 0.36487 0.38881 0.41398 0.42133 0.42891 Eigenvalues --- 0.43459 0.43749 0.45030 0.45958 0.46551 Eigenvalues --- 0.47303 0.47464 0.47943 0.47978 0.48316 Eigenvalues --- 0.48380 0.48813 0.48986 0.50099 0.52118 Eigenvalues --- 0.53066 0.53419 0.55550 0.56988 0.60048 Eigenvalues --- 0.61959 0.65568 1.28623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.27660624D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20061 0.13430 -0.33491 Iteration 1 RMS(Cart)= 0.01978828 RMS(Int)= 0.00008686 Iteration 2 RMS(Cart)= 0.00017959 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29496 -0.00025 -0.00140 -0.00002 -0.00142 3.29354 R2 3.23203 0.00007 -0.00144 0.00084 -0.00060 3.23143 R3 2.55524 0.00002 -0.00132 0.00062 -0.00070 2.55454 R4 2.53247 0.00002 0.00189 -0.00086 0.00103 2.53350 R5 2.65830 -0.00043 0.00199 -0.00203 -0.00003 2.65827 R6 1.83574 0.00005 -0.00005 0.00014 0.00009 1.83584 R7 2.55204 -0.00039 0.00073 -0.00132 -0.00058 2.55146 R8 2.72966 0.00031 0.00086 0.00028 0.00114 2.73080 R9 2.53011 0.00011 -0.00150 0.00117 -0.00033 2.52978 R10 2.44780 -0.00003 0.00155 -0.00083 0.00071 2.44851 R11 2.60048 -0.00038 0.00103 -0.00136 -0.00033 2.60015 R12 2.49478 0.00018 -0.00044 0.00060 0.00016 2.49494 R13 2.49689 -0.00038 0.00222 -0.00197 0.00025 2.49715 R14 2.55593 -0.00034 0.00100 -0.00125 -0.00025 2.55569 R15 2.19154 -0.00033 0.00050 -0.00047 0.00002 2.19157 R16 2.93663 -0.00031 0.00010 -0.00187 -0.00177 2.93486 R17 2.91617 0.00040 0.00034 0.00016 0.00050 2.91667 R18 2.88490 -0.00014 0.00009 -0.00045 -0.00035 2.88455 R19 2.88443 -0.00031 0.00025 -0.00095 -0.00070 2.88373 R20 2.83507 -0.00010 0.00058 -0.00085 -0.00028 2.83479 R21 2.06057 0.00006 -0.00077 0.00047 -0.00030 2.06026 R22 2.05686 0.00001 -0.00025 0.00019 -0.00007 2.05679 R23 2.05098 0.00003 -0.00026 0.00049 0.00023 2.05121 R24 2.62590 0.00044 0.00028 0.00045 0.00073 2.62663 R25 2.63221 -0.00058 0.00045 -0.00119 -0.00073 2.63147 R26 2.05449 -0.00007 0.00013 -0.00007 0.00006 2.05455 R27 2.05707 0.00017 -0.00015 0.00033 0.00018 2.05725 R28 2.05675 0.00005 -0.00015 0.00022 0.00008 2.05683 R29 2.60830 0.00008 0.00015 0.00010 0.00025 2.60855 R30 2.62281 0.00013 0.00025 0.00011 0.00036 2.62317 R31 2.03996 0.00011 -0.00018 0.00026 0.00009 2.04005 R32 2.58581 0.00016 -0.00001 0.00035 0.00033 2.58614 R33 2.77115 -0.00008 0.00007 -0.00034 -0.00027 2.77088 R34 2.61428 -0.00022 -0.00005 -0.00041 -0.00046 2.61382 R35 2.03894 -0.00006 0.00012 -0.00022 -0.00010 2.03884 R36 2.61242 -0.00022 0.00002 -0.00043 -0.00041 2.61201 R37 2.04034 -0.00008 0.00008 -0.00025 -0.00017 2.04017 R38 2.03542 -0.00001 -0.00007 -0.00005 -0.00012 2.03531 R39 2.03423 -0.00011 0.00022 -0.00039 -0.00018 2.03406 R40 2.64395 -0.00016 0.00088 -0.00077 0.00011 2.64406 R41 2.64438 -0.00061 0.00095 -0.00181 -0.00085 2.64353 R42 2.03543 -0.00005 0.00021 -0.00034 -0.00013 2.03529 R43 2.60995 0.00013 -0.00013 0.00038 0.00025 2.61020 R44 2.04188 0.00008 -0.00047 0.00040 -0.00007 2.04182 R45 2.61099 0.00033 -0.00030 0.00079 0.00049 2.61148 R46 2.04000 0.00014 -0.00040 0.00060 0.00020 2.04020 R47 2.64451 -0.00045 0.00082 -0.00132 -0.00051 2.64401 R48 2.04133 -0.00001 -0.00012 0.00001 -0.00011 2.04122 R49 2.64198 -0.00016 0.00058 -0.00063 -0.00005 2.64192 R50 2.04168 -0.00005 -0.00006 -0.00014 -0.00020 2.04147 R51 2.69542 0.00031 -0.00092 0.00115 0.00023 2.69565 A1 1.56051 -0.00015 0.00109 -0.00111 -0.00002 1.56050 A2 1.86467 -0.00017 -0.00018 -0.00114 -0.00131 1.86335 A3 2.09229 -0.00005 0.00059 -0.00053 0.00006 2.09234 A4 1.91313 -0.00005 0.00063 -0.00049 0.00014 1.91326 A5 2.26837 0.00010 -0.00103 0.00078 -0.00025 2.26812 A6 1.95317 -0.00001 -0.00095 0.00012 -0.00082 1.95234 A7 1.79093 -0.00032 0.00136 -0.00265 -0.00129 1.78964 A8 1.79267 -0.00041 0.00154 -0.00374 -0.00220 1.79047 A9 1.87647 -0.00026 0.00144 -0.00468 -0.00323 1.87323 A10 1.89776 -0.00018 0.00058 -0.00205 -0.00147 1.89630 A11 1.92944 -0.00006 -0.00036 -0.00017 -0.00053 1.92892 A12 1.91644 0.00049 -0.00063 0.00389 0.00326 1.91969 A13 1.91043 -0.00015 0.00013 0.00141 0.00153 1.91196 A14 1.93242 0.00015 -0.00108 0.00144 0.00035 1.93278 A15 1.94197 -0.00044 0.00161 -0.00304 -0.00144 1.94053 A16 1.94783 0.00023 0.00133 -0.00095 0.00037 1.94820 A17 1.85104 0.00016 -0.00080 0.00209 0.00129 1.85234 A18 1.92388 0.00005 0.00101 -0.00144 -0.00044 1.92344 A19 1.91313 0.00006 -0.00249 0.00224 -0.00025 1.91288 A20 1.88352 -0.00006 -0.00088 0.00147 0.00058 1.88410 A21 1.92762 0.00028 -0.00063 0.00056 -0.00007 1.92755 A22 1.90176 -0.00011 -0.00099 0.00019 -0.00080 1.90095 A23 1.88230 -0.00011 -0.00041 0.00009 -0.00032 1.88197 A24 1.89005 -0.00015 0.00221 -0.00203 0.00018 1.89023 A25 1.95485 0.00005 0.00036 0.00056 0.00092 1.95577 A26 1.90667 0.00004 -0.00059 0.00065 0.00006 1.90674 A27 2.13775 0.00065 -0.00167 0.00154 -0.00013 2.13762 A28 2.11200 -0.00063 0.00149 -0.00151 -0.00002 2.11197 A29 2.03344 -0.00001 0.00018 -0.00003 0.00015 2.03359 A30 1.91716 -0.00009 0.00262 -0.00182 0.00080 1.91797 A31 1.93087 -0.00012 -0.00005 -0.00056 -0.00061 1.93026 A32 1.92134 0.00005 -0.00077 0.00083 0.00005 1.92140 A33 1.90136 0.00007 -0.00076 0.00045 -0.00031 1.90104 A34 1.89816 0.00003 -0.00041 0.00032 -0.00009 1.89807 A35 1.89440 0.00006 -0.00067 0.00083 0.00015 1.89456 A36 1.98657 0.00018 -0.00022 0.00091 0.00069 1.98726 A37 2.11741 -0.00001 -0.00064 -0.00001 -0.00066 2.11675 A38 2.17920 -0.00017 0.00089 -0.00091 -0.00004 2.17917 A39 2.07410 0.00035 -0.00040 0.00090 0.00049 2.07460 A40 2.04853 -0.00021 0.00037 -0.00060 -0.00023 2.04830 A41 2.16051 -0.00014 0.00003 -0.00029 -0.00026 2.16026 A42 2.12919 0.00006 0.00001 -0.00001 0.00000 2.12919 A43 2.05964 -0.00006 0.00194 -0.00088 0.00105 2.06069 A44 2.09435 -0.00000 -0.00195 0.00089 -0.00106 2.09329 A45 2.00048 -0.00005 0.00048 -0.00033 0.00015 2.00063 A46 2.07554 -0.00011 0.00173 -0.00159 0.00013 2.07567 A47 2.20714 0.00016 -0.00220 0.00192 -0.00027 2.20686 A48 2.04363 0.00004 -0.00066 0.00042 -0.00024 2.04339 A49 2.11348 0.00001 -0.00032 0.00023 -0.00008 2.11340 A50 2.12607 -0.00004 0.00098 -0.00065 0.00032 2.12639 A51 2.06684 0.00005 -0.00074 0.00053 -0.00021 2.06663 A52 2.12234 -0.00001 -0.00063 0.00029 -0.00034 2.12200 A53 2.09401 -0.00004 0.00137 -0.00082 0.00055 2.09455 A54 1.92508 0.00032 -0.00142 0.00268 0.00127 1.92635 A55 2.13985 0.00002 0.00046 0.00013 0.00058 2.14043 A56 2.21823 -0.00035 0.00095 -0.00280 -0.00185 2.21638 A57 1.92401 0.00003 -0.00041 0.00042 0.00001 1.92402 A58 2.10822 -0.00002 -0.00045 -0.00002 -0.00047 2.10775 A59 2.25094 -0.00000 0.00086 -0.00040 0.00046 2.25140 A60 2.06750 -0.00004 -0.00042 0.00009 -0.00033 2.06717 A61 2.08293 0.00004 -0.00076 0.00053 -0.00022 2.08270 A62 2.13275 0.00000 0.00118 -0.00062 0.00056 2.13331 A63 2.12311 0.00021 -0.00176 0.00196 0.00020 2.12331 A64 2.08423 -0.00009 0.00168 -0.00144 0.00023 2.08447 A65 2.07584 -0.00012 0.00009 -0.00052 -0.00044 2.07540 A66 2.00270 0.00046 -0.00209 0.00421 0.00212 2.00482 A67 2.12357 -0.00019 0.00070 -0.00163 -0.00093 2.12264 A68 2.15690 -0.00027 0.00138 -0.00257 -0.00119 2.15571 A69 2.10785 0.00013 -0.00015 0.00051 0.00035 2.10820 A70 2.09937 -0.00009 0.00060 -0.00066 -0.00006 2.09931 A71 2.07593 -0.00004 -0.00044 0.00015 -0.00029 2.07564 A72 2.10881 -0.00005 0.00079 -0.00056 0.00023 2.10903 A73 2.07393 -0.00011 0.00163 -0.00150 0.00013 2.07406 A74 2.10045 0.00016 -0.00242 0.00207 -0.00036 2.10009 A75 2.08976 0.00011 -0.00084 0.00084 -0.00000 2.08976 A76 2.09943 0.00008 -0.00112 0.00113 0.00002 2.09945 A77 2.09398 -0.00019 0.00196 -0.00198 -0.00002 2.09397 A78 2.08882 0.00024 -0.00167 0.00180 0.00013 2.08895 A79 2.10099 -0.00004 -0.00025 0.00011 -0.00014 2.10085 A80 2.09338 -0.00020 0.00192 -0.00191 0.00000 2.09338 A81 2.09529 -0.00031 0.00179 -0.00207 -0.00027 2.09502 A82 2.09348 0.00006 -0.00045 0.00058 0.00013 2.09361 A83 2.09441 0.00025 -0.00134 0.00149 0.00015 2.09456 A84 3.13740 0.00039 -0.00020 0.01334 0.01314 3.15053 A85 3.14209 -0.00003 0.00020 -0.00114 -0.00094 3.14115 D1 0.00624 -0.00005 0.00000 -0.00145 -0.00145 0.00480 D2 -3.13364 0.00002 -0.00392 0.00376 -0.00015 -3.13379 D3 -0.00577 0.00005 0.00016 0.00064 0.00080 -0.00498 D4 3.13303 0.00001 0.00059 -0.00008 0.00051 3.13354 D5 -2.88648 -0.00023 -0.00859 0.00662 -0.00196 -2.88844 D6 -0.81256 0.00011 -0.00821 0.00751 -0.00070 -0.81326 D7 1.31225 0.00013 -0.00940 0.00785 -0.00155 1.31070 D8 3.02535 -0.00006 0.00026 -0.00165 -0.00139 3.02396 D9 0.01644 -0.00008 -0.00095 -0.00003 -0.00098 0.01546 D10 -1.02465 0.00015 -0.00131 0.00824 0.00692 -1.01773 D11 1.04939 0.00006 0.00040 0.00620 0.00660 1.05599 D12 3.11715 -0.00002 -0.00109 0.00714 0.00605 3.12320 D13 1.95361 0.00016 0.00037 0.00610 0.00647 1.96007 D14 -2.25554 0.00007 0.00208 0.00406 0.00614 -2.24939 D15 -0.18777 -0.00001 0.00059 0.00500 0.00559 -0.18218 D16 -0.02344 0.00011 0.00098 0.00049 0.00147 -0.02196 D17 3.12511 0.00001 0.00282 -0.00126 0.00157 3.12668 D18 -3.01479 0.00010 -0.00058 0.00247 0.00190 -3.01289 D19 0.13376 -0.00000 0.00126 0.00073 0.00199 0.13575 D20 -0.00481 0.00003 -0.00016 0.00182 0.00166 -0.00314 D21 3.13500 -0.00004 0.00390 -0.00360 0.00031 3.13532 D22 0.00019 0.00001 0.00029 -0.00134 -0.00104 -0.00086 D23 -3.13359 -0.00003 -0.00086 -0.00157 -0.00243 -3.13602 D24 -0.00458 0.00002 0.00069 -0.00052 0.00017 -0.00442 D25 3.13172 0.00003 0.00073 -0.00021 0.00052 3.13223 D26 0.01905 -0.00009 -0.00050 -0.00079 -0.00129 0.01776 D27 -3.12989 0.00002 -0.00245 0.00107 -0.00138 -3.13126 D28 -0.00886 0.00004 -0.00014 0.00084 0.00070 -0.00816 D29 3.13814 0.00004 -0.00017 0.00051 0.00034 3.13848 D30 -0.90851 0.00001 -0.01273 0.00169 -0.01105 -0.91955 D31 1.24851 -0.00008 -0.00930 -0.00310 -0.01240 1.23611 D32 -2.98780 0.00007 -0.01013 -0.00061 -0.01074 -2.99854 D33 -2.97039 0.00011 -0.01391 0.00470 -0.00921 -2.97960 D34 -0.81338 0.00002 -0.01048 -0.00009 -0.01057 -0.82394 D35 1.23350 0.00017 -0.01131 0.00240 -0.00890 1.22459 D36 1.18805 -0.00029 -0.01225 -0.00047 -0.01273 1.17532 D37 -2.93812 -0.00038 -0.00882 -0.00526 -0.01408 -2.95221 D38 -0.89125 -0.00023 -0.00965 -0.00277 -0.01242 -0.90367 D39 1.29346 -0.00008 -0.00392 -0.00672 -0.01064 1.28283 D40 -0.78768 -0.00001 -0.00369 -0.00603 -0.00972 -0.79741 D41 -2.89134 0.00001 -0.00464 -0.00585 -0.01049 -2.90183 D42 -2.94108 -0.00022 -0.00220 -0.01134 -0.01354 -2.95462 D43 1.26096 -0.00015 -0.00198 -0.01065 -0.01263 1.24833 D44 -0.84270 -0.00013 -0.00292 -0.01047 -0.01339 -0.85609 D45 -0.82953 0.00002 -0.00316 -0.00609 -0.00925 -0.83878 D46 -2.91068 0.00008 -0.00294 -0.00540 -0.00833 -2.91901 D47 1.26885 0.00010 -0.00388 -0.00521 -0.00910 1.25975 D48 -3.02875 -0.00018 -0.01177 -0.00200 -0.01377 -3.04252 D49 0.11499 -0.00015 -0.01319 -0.00169 -0.01488 0.10011 D50 1.19060 0.00026 -0.01339 0.00297 -0.01042 1.18018 D51 -1.94884 0.00029 -0.01481 0.00328 -0.01153 -1.96038 D52 -0.92450 -0.00035 -0.01200 -0.00373 -0.01573 -0.94023 D53 2.21924 -0.00032 -0.01342 -0.00342 -0.01684 2.20240 D54 1.13098 -0.00000 0.00154 -0.00425 -0.00271 1.12827 D55 -0.96873 0.00004 0.00083 -0.00328 -0.00245 -0.97118 D56 -3.06248 0.00001 0.00219 -0.00448 -0.00229 -3.06476 D57 -1.03962 -0.00002 -0.00202 0.00018 -0.00184 -1.04146 D58 -3.13933 0.00002 -0.00273 0.00115 -0.00158 -3.14091 D59 1.05011 -0.00001 -0.00137 -0.00005 -0.00142 1.04869 D60 -3.11040 -0.00002 -0.00002 -0.00212 -0.00214 -3.11253 D61 1.07309 0.00002 -0.00073 -0.00115 -0.00188 1.07121 D62 -1.02066 -0.00001 0.00064 -0.00235 -0.00172 -1.02238 D63 1.87908 0.00015 -0.00103 -0.00484 -0.00587 1.87322 D64 -1.26060 0.00024 -0.00539 0.00097 -0.00442 -1.26503 D65 -2.23688 -0.00021 0.00270 -0.01048 -0.00778 -2.24466 D66 0.90662 -0.00013 -0.00166 -0.00468 -0.00634 0.90028 D67 -0.14808 -0.00014 -0.00027 -0.00771 -0.00798 -0.15606 D68 2.99542 -0.00005 -0.00463 -0.00191 -0.00654 2.98888 D69 0.00882 -0.00005 -0.00134 -0.00090 -0.00224 0.00658 D70 3.14095 -0.00000 -0.00124 -0.00020 -0.00144 3.13950 D71 -3.13483 -0.00008 0.00002 -0.00120 -0.00118 -3.13600 D72 -0.00270 -0.00003 0.00013 -0.00050 -0.00038 -0.00308 D73 3.13964 0.00002 0.00136 0.00079 0.00215 -3.14139 D74 0.00330 0.00002 0.00077 0.00217 0.00295 0.00624 D75 0.00007 0.00005 0.00003 0.00108 0.00111 0.00118 D76 -3.13627 0.00004 -0.00056 0.00246 0.00190 -3.13438 D77 3.13584 0.00005 0.00006 0.00012 0.00019 3.13603 D78 -0.00309 0.00004 -0.00038 0.00047 0.00010 -0.00299 D79 0.00359 -0.00001 -0.00003 -0.00057 -0.00060 0.00298 D80 -3.13534 -0.00001 -0.00048 -0.00022 -0.00070 -3.13604 D81 0.00146 -0.00003 -0.00027 -0.00056 -0.00083 0.00063 D82 -3.14001 -0.00002 0.00013 -0.00027 -0.00014 -3.14015 D83 3.13771 -0.00002 0.00035 -0.00197 -0.00162 3.13608 D84 -0.00377 -0.00002 0.00075 -0.00169 -0.00094 -0.00470 D85 0.00449 -0.00004 -0.00029 0.00023 -0.00006 0.00443 D86 -3.13402 0.00000 -0.00076 0.00102 0.00026 -3.13376 D87 3.13758 -0.00000 0.00099 0.00046 0.00145 3.13902 D88 -0.00093 0.00004 0.00052 0.00124 0.00176 0.00083 D89 -3.01719 -0.00003 -0.00112 -0.00233 -0.00345 -3.02064 D90 0.12506 -0.00004 -0.00159 -0.00314 -0.00474 0.12032 D91 0.13324 -0.00007 -0.00244 -0.00257 -0.00501 0.12822 D92 -3.00770 -0.00008 -0.00292 -0.00338 -0.00630 -3.01400 D93 -3.14151 -0.00001 0.00040 -0.00050 -0.00010 3.14157 D94 -0.00188 0.00003 -0.00022 0.00114 0.00092 -0.00096 D95 -0.00261 0.00000 0.00084 -0.00085 -0.00001 -0.00262 D96 3.13703 0.00004 0.00022 0.00079 0.00101 3.13803 D97 3.13909 0.00002 -0.00026 0.00105 0.00080 3.13989 D98 -0.00052 -0.00001 0.00037 -0.00061 -0.00023 -0.00076 D99 -0.00262 0.00002 -0.00065 0.00077 0.00012 -0.00250 D100 3.14095 -0.00002 -0.00002 -0.00089 -0.00091 3.14004 D101 -3.13600 -0.00002 -0.00072 -0.00070 -0.00141 -3.13741 D102 0.01423 -0.00001 -0.00141 -0.00003 -0.00144 0.01279 D103 0.00494 -0.00000 -0.00024 0.00011 -0.00013 0.00481 D104 -3.12802 0.00000 -0.00093 0.00077 -0.00016 -3.12818 D105 3.13735 0.00001 0.00084 0.00049 0.00133 3.13868 D106 -0.00165 0.00001 0.00077 0.00007 0.00084 -0.00081 D107 -0.00360 -0.00000 0.00038 -0.00030 0.00008 -0.00353 D108 3.14058 -0.00001 0.00030 -0.00071 -0.00041 3.14017 D109 -0.00304 0.00000 -0.00008 0.00012 0.00004 -0.00300 D110 -3.14003 0.00000 -0.00021 0.00035 0.00014 -3.13989 D111 3.13003 -0.00000 0.00061 -0.00054 0.00007 3.13010 D112 -0.00696 -0.00000 0.00048 -0.00032 0.00017 -0.00679 D113 0.00040 0.00000 -0.00020 0.00027 0.00007 0.00047 D114 -3.13962 -0.00000 -0.00008 -0.00019 -0.00027 -3.13989 D115 3.13936 0.00001 -0.00012 0.00068 0.00056 3.13992 D116 -0.00066 0.00001 0.00001 0.00022 0.00023 -0.00044 D117 -0.00025 -0.00000 0.00026 -0.00016 0.00010 -0.00014 D118 -3.14006 0.00000 0.00013 0.00031 0.00043 -3.13963 D119 3.13676 -0.00000 0.00038 -0.00037 0.00000 3.13676 D120 -0.00306 0.00000 0.00024 0.00009 0.00033 -0.00273 D121 0.00156 -0.00000 -0.00012 -0.00003 -0.00016 0.00140 D122 3.14137 -0.00001 0.00001 -0.00050 -0.00049 3.14089 D123 3.14159 0.00000 -0.00024 0.00042 0.00018 -3.14142 D124 -0.00178 -0.00000 -0.00011 -0.00004 -0.00015 -0.00193 Item Value Threshold Converged? Maximum Force 0.000647 0.000002 NO RMS Force 0.000173 0.000001 NO Maximum Displacement 0.090028 0.000006 NO RMS Displacement 0.019771 0.000004 NO Predicted change in Energy=-2.638708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746613 -1.606760 2.599389 2 9 0 -3.547664 -0.936717 1.742018 3 9 0 -6.935759 -0.950498 -1.477481 4 8 0 -0.784272 0.290820 -1.228353 5 7 0 -2.158007 1.990638 0.783626 6 7 0 1.556049 -1.044377 0.238880 7 7 0 -1.939356 2.720917 -0.330756 8 7 0 -3.761220 3.473555 0.759282 9 7 0 8.637116 0.838953 -1.730494 10 6 0 -1.502345 -0.195734 -0.120912 11 6 0 -0.870190 -1.556921 0.278518 12 6 0 -1.362103 0.811989 1.039701 13 6 0 -2.970697 -0.401415 -0.483752 14 6 0 -0.787486 -2.499112 -0.919034 15 6 0 0.487256 -1.377424 0.891254 16 6 0 -3.927857 -0.765257 0.456162 17 6 0 -3.417031 -0.231290 -1.791782 18 6 0 2.651587 -0.947353 1.065673 19 6 0 -5.262183 -0.955914 0.158351 20 6 0 -4.747297 -0.412733 -2.144422 21 6 0 -3.252440 2.441471 1.409001 22 6 0 2.397160 -1.215458 2.383341 23 6 0 -5.646013 -0.772352 -1.157760 24 6 0 3.945479 -0.571309 0.487378 25 6 0 -2.925749 3.597831 -0.296918 26 6 0 5.122317 -0.593911 1.243843 27 6 0 4.011174 -0.179971 -0.854054 28 6 0 6.330996 -0.231307 0.682161 29 6 0 5.214656 0.183613 -1.427803 30 6 0 6.382800 0.160316 -0.660063 31 6 0 7.628908 0.533433 -1.245578 32 1 0 -1.526876 -1.985184 1.036137 33 1 0 -0.315900 1.102354 1.115694 34 1 0 -1.686345 0.391226 1.986294 35 1 0 -0.110516 -2.090434 -1.665185 36 1 0 -1.769563 -2.633384 -1.369204 37 1 0 -0.414951 -3.472116 -0.604145 38 1 0 -1.021987 1.227614 -1.326797 39 1 0 -2.693199 0.044727 -2.543649 40 1 0 -5.969762 -1.233517 0.924061 41 1 0 -5.085872 -0.280332 -3.160981 42 1 0 -3.626539 1.998862 2.316832 43 1 0 3.073895 -1.201801 3.220256 44 1 0 -3.038123 4.350941 -1.058622 45 1 0 5.099066 -0.904444 2.278479 46 1 0 3.102566 -0.164260 -1.436961 47 1 0 7.234840 -0.253246 1.273215 48 1 0 5.256422 0.486088 -2.464054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429996 0.000000 3 F 8.721834 4.673815 0.000000 4 O 4.538284 4.238665 6.280424 0.000000 5 N 4.967403 3.379211 6.048950 2.970621 0.000000 6 N 2.558019 5.321551 8.664035 3.068000 4.827243 7 N 5.876136 4.501259 6.305419 2.836419 1.350172 8 N 7.036771 4.523480 5.886684 4.789855 2.184016 9 N 9.326812 12.793756 15.677390 9.450669 11.143691 10 C 3.801163 2.864070 5.650835 1.406694 2.455260 11 C 2.828953 3.113737 6.343691 2.385831 3.807727 12 C 3.567865 2.885810 6.364605 2.397826 1.445078 13 C 4.977651 2.360824 4.124404 2.411239 2.826416 14 C 3.940692 4.140152 6.364851 2.807028 4.993519 15 C 1.742867 4.147119 7.803481 2.982038 4.284022 16 C 5.210779 1.351802 3.580609 3.719545 3.291589 17 C 6.205662 3.605889 3.605203 2.742530 3.626959 18 C 2.532988 6.236046 9.918913 4.312859 5.643008 19 C 6.518274 2.334083 2.340263 4.850667 4.325395 20 C 7.356120 4.100987 2.350185 4.127921 4.588473 21 C 5.813573 3.407376 5.779625 4.203902 1.338704 22 C 1.709999 5.985810 10.103441 5.043284 5.795488 23 C 7.461774 3.583127 1.340672 4.977132 4.854820 24 C 3.970578 7.606237 11.063715 5.104659 6.626000 25 C 6.997329 5.010605 6.177476 4.048434 2.083285 26 C 4.691497 8.691045 12.366485 6.463923 7.739174 27 C 4.961789 8.027969 10.991711 4.833017 6.741835 28 C 6.062422 9.960363 13.460612 7.385778 8.775563 29 C 6.275915 9.385156 12.203330 6.003200 7.906448 30 C 6.746346 10.275583 13.389776 7.190752 8.853232 31 C 8.168854 11.662026 14.641904 8.416696 10.100734 32 H 2.784908 2.383514 6.053500 3.295386 4.033516 33 H 3.266433 3.872259 7.400087 2.524384 2.071878 34 H 3.207354 2.299481 6.430731 3.340324 2.055965 35 H 4.376665 4.975347 6.922328 2.512994 5.181123 36 H 4.809868 3.964849 5.434465 3.088949 5.115383 37 H 3.884767 4.663327 7.045723 3.832195 5.899647 38 H 5.155245 4.525593 6.303933 0.971484 2.515280 39 H 6.403948 4.478870 4.486257 2.331216 3.891498 40 H 6.932224 2.573656 2.603969 5.817714 4.994434 41 H 8.304165 5.180379 2.589474 4.750266 5.411989 42 H 5.674928 2.992366 5.834935 4.854299 2.123058 43 H 2.442480 6.789735 11.060066 6.074825 6.595577 44 H 7.949809 6.005209 6.593350 4.646852 3.120819 45 H 4.420415 8.663416 12.607393 6.952711 7.954948 46 H 4.891160 7.411354 10.069150 3.918945 6.103133 47 H 6.759277 10.814310 14.451933 8.417839 9.669555 48 H 7.096256 9.860393 12.316103 6.168880 8.233156 6 7 8 9 10 6 N 0.000000 7 N 5.169118 0.000000 8 N 6.996847 2.252517 0.000000 9 N 7.587284 10.833412 12.917385 0.000000 10 C 3.194279 2.956665 4.397833 10.318429 0.000000 11 C 2.480102 4.451318 5.821931 10.008256 1.553060 12 C 3.550073 2.419789 3.594207 10.375890 1.543436 13 C 4.628933 3.291813 4.145534 11.740281 1.526439 14 C 2.991517 5.377879 6.879868 10.031165 2.540388 15 C 1.295697 4.917129 6.449725 8.843422 2.525743 16 C 5.495302 4.089840 4.252902 12.854318 2.557436 17 C 5.432883 3.610214 4.511349 12.101720 2.541475 18 C 1.375938 6.040114 7.795023 6.843683 4.384981 19 C 6.819281 4.979909 4.715316 14.141421 3.846069 20 C 6.768402 4.581886 4.950463 13.449184 3.830326 21 C 6.053255 2.197507 1.321434 12.401050 3.515440 22 C 2.309859 6.454978 7.908859 7.751212 4.745235 23 C 7.341274 5.160056 5.025458 14.385135 4.310166 24 C 2.448453 6.792597 8.707930 5.377662 5.494529 25 C 6.474851 1.320263 1.352410 11.973571 4.055638 26 C 3.732444 7.958308 9.782448 4.822198 6.775488 27 C 2.823002 6.640618 8.738490 4.817228 5.562071 28 C 4.863918 8.839703 10.751035 3.504932 7.874479 29 C 4.203712 7.669505 9.806804 3.497760 6.853464 30 C 5.055385 8.713404 10.765372 2.586176 7.911572 31 C 6.447691 9.857671 11.933097 1.159728 9.229103 32 H 3.320416 4.917919 5.904809 10.905811 2.131079 33 H 2.980176 2.710641 4.197601 9.398226 2.149855 34 H 3.953167 3.295481 3.912980 10.981293 2.195152 35 H 2.738090 5.317373 7.082630 9.225326 2.812802 36 H 4.021264 5.456715 6.766968 10.976639 2.751686 37 H 3.238741 6.383746 7.829354 10.089296 3.485774 38 H 3.776182 2.015842 4.110885 9.675344 1.926349 39 H 5.194682 3.553472 4.879229 11.387188 2.710278 40 H 7.559304 5.784142 5.202051 14.990086 4.703912 41 H 7.500529 5.188279 5.587024 13.842669 4.700091 42 H 6.359120 3.221440 2.149144 12.966244 3.907819 43 H 3.349216 7.289040 8.639105 7.721660 5.754785 44 H 7.204122 2.096200 2.144167 12.210514 4.889802 45 H 4.090540 8.336110 9.998975 5.623975 7.059601 46 H 2.444334 5.913452 8.072716 5.632391 4.789382 47 H 5.826183 9.776720 11.621811 3.490207 8.847898 48 H 4.831246 7.831005 10.031586 3.477314 7.185828 11 12 13 14 15 11 C 0.000000 12 C 2.536358 0.000000 13 C 2.515627 2.526031 0.000000 14 C 1.526006 3.889758 3.058792 0.000000 15 C 1.500107 2.869790 3.847164 2.481994 0.000000 16 C 3.163482 3.067786 1.389955 3.841789 4.478534 17 C 3.539752 3.650816 1.392516 3.580393 4.873988 18 C 3.659795 4.382427 5.857375 4.263126 2.213530 19 C 4.434552 4.371828 2.443496 4.854392 5.811270 20 C 4.712936 4.806050 2.431926 4.640545 6.127520 21 C 4.789598 2.522889 3.426937 5.992087 5.370042 22 C 3.901596 4.477496 6.139769 4.763971 2.429051 23 C 5.048459 5.068615 2.783739 5.161780 6.494733 24 C 4.919930 5.512622 6.986089 5.300507 3.573828 25 C 5.579241 3.463013 4.003861 6.490910 6.149270 26 C 6.145679 6.638217 8.277591 6.575226 4.714022 27 C 5.196770 5.782940 6.995190 5.330082 4.110717 28 C 7.333297 7.771748 9.376021 7.640651 5.958742 29 C 6.554871 7.052460 8.260357 6.594056 5.492101 30 C 7.512370 7.955966 9.372008 7.651969 6.287183 31 C 8.884093 9.281076 10.667987 8.952019 7.695494 32 H 1.090244 2.802024 2.627357 2.152559 2.108812 33 H 2.842506 1.088406 3.444923 4.163300 2.616243 34 H 2.716226 1.085455 2.894644 4.195584 3.008616 35 H 2.154001 4.160160 3.525507 1.087220 2.720495 36 H 2.163939 4.223676 2.684852 1.088649 3.432249 37 H 2.157384 4.685390 3.996940 1.088428 2.727257 38 H 3.217718 2.426671 2.676178 3.756294 3.739490 39 H 3.721998 3.898833 2.125846 3.569626 4.892480 40 H 5.150433 5.042617 3.415952 5.643998 6.458705 41 H 5.588543 5.718859 3.414116 5.331551 6.977390 42 H 4.939208 2.857867 3.746295 6.225979 5.509527 43 H 4.933127 5.337439 7.134240 5.807496 3.485083 44 H 6.433561 4.442542 4.787474 7.211662 7.003176 45 H 6.329106 6.799075 8.544239 6.886113 4.839101 46 H 4.545895 5.198095 6.152185 4.566431 3.705699 47 H 8.269250 8.665834 10.356731 8.614383 6.851246 48 H 7.016478 7.495825 8.508510 6.915731 6.121742 16 17 18 19 20 16 C 0.000000 17 C 2.366288 0.000000 18 C 6.610124 6.745808 0.000000 19 C 1.380387 2.780770 7.965617 0.000000 20 C 2.749326 1.388123 8.082946 2.421346 0.000000 21 C 3.412799 4.173219 6.816124 4.140703 4.796655 22 C 6.627408 7.225306 1.368525 7.980192 8.496368 23 C 2.357299 2.379726 8.592116 1.383173 1.382216 24 C 7.875786 7.714709 1.466284 9.221562 9.083825 25 C 4.539592 4.139824 7.322707 5.138365 4.776603 26 C 9.086002 9.070114 2.502233 10.447352 10.436591 27 C 8.067678 7.487336 2.474410 9.360673 8.856074 28 C 10.275224 10.057058 3.768004 11.627606 11.434643 29 C 9.382708 8.649315 3.750444 10.657324 10.005482 30 C 10.412122 9.872732 4.257587 11.726952 11.243254 31 C 11.753354 11.085843 5.684042 13.052563 12.444822 32 H 2.754869 3.827004 4.305522 3.972710 4.791625 33 H 4.119367 4.455226 3.606907 5.442305 5.706236 34 H 2.950107 4.201983 4.632169 4.235892 5.203710 35 H 4.563803 3.795456 4.048880 5.581405 4.954199 36 H 3.388229 2.943260 5.321456 4.164819 3.794622 37 H 4.559807 4.574486 4.308872 5.514374 5.522816 38 H 3.948994 2.842683 4.893826 4.995270 4.151769 39 H 3.343549 1.079546 6.525195 3.860280 2.141954 40 H 2.146527 3.859625 8.627260 1.078909 3.403484 41 H 3.828822 2.159200 8.841821 3.391970 1.079609 42 H 3.345630 4.679549 7.047017 4.008126 5.193715 43 H 7.540246 8.257999 2.210275 8.884026 9.517009 44 H 5.409407 4.655957 8.059612 5.881342 5.176179 45 H 9.210078 9.462773 2.731830 10.576061 10.805309 46 H 7.305612 6.529590 2.660788 8.552237 7.885594 47 H 11.204264 11.084090 4.640158 12.566314 12.461031 48 H 9.718257 8.728996 4.615072 10.936061 10.049102 21 22 23 24 25 21 C 0.000000 22 C 6.800033 0.000000 23 C 4.758794 8.799339 0.000000 24 C 7.857243 2.531184 9.733633 0.000000 25 C 2.086638 7.660607 5.219137 8.075310 0.000000 26 C 8.909398 3.018485 11.034331 1.399177 9.204130 27 C 8.046954 3.762712 9.680104 1.398893 7.918529 28 C 9.975685 4.397457 12.129583 2.417485 10.065199 29 C 9.210706 4.941710 10.906004 2.418396 8.899550 30 C 10.115461 5.200037 12.075178 2.791493 9.929626 31 C 11.361828 6.602943 13.339278 4.217967 11.031378 32 H 4.765698 4.219655 4.821974 5.678630 5.907956 33 H 3.240762 3.786802 6.090421 4.621176 3.877396 34 H 2.643753 4.406142 5.188252 5.906831 4.126924 35 H 6.313515 4.841960 5.712841 4.836565 6.492615 36 H 5.972563 5.783916 4.305231 6.353011 6.427644 37 H 6.861094 4.682472 5.912633 5.349715 7.508838 38 H 3.732688 5.605736 5.040839 5.585970 3.209812 39 H 4.656240 7.195488 3.362650 7.323843 4.210276 40 H 4.596145 8.493245 2.156726 9.946920 5.839412 41 H 5.626227 9.360007 2.137461 9.744768 5.282911 42 H 1.077038 6.827974 4.881669 8.202934 3.143167 43 H 7.521742 1.076376 9.766691 2.936971 8.450013 44 H 3.127486 8.507303 5.749701 8.682704 1.077030 45 H 9.038739 2.721768 11.281929 2.156336 9.555146 46 H 7.434746 4.024590 8.774131 2.139924 7.196778 47 H 10.828803 5.055826 13.118517 3.396852 10.978784 48 H 9.551169 5.879445 11.052293 3.398178 9.018168 26 27 28 29 30 26 C 0.000000 27 C 2.409805 0.000000 28 C 1.381258 2.782834 0.000000 29 C 2.784019 1.381937 2.422874 0.000000 30 C 2.404690 2.403755 1.399149 1.398044 0.000000 31 C 3.708251 3.708131 2.446545 2.446261 1.426474 32 H 6.796363 6.123856 8.059003 7.498195 8.369184 33 H 5.698064 4.924209 6.793219 6.156339 6.993806 34 H 6.919508 6.391836 8.146537 7.702141 8.495153 35 H 6.171269 4.614773 7.103482 5.795265 6.945452 36 H 7.647579 6.300915 8.694660 7.531150 8.646887 37 H 6.508491 5.521889 7.593762 6.762784 7.707601 38 H 6.904970 5.247617 7.760845 6.324227 7.510961 39 H 8.708343 6.917647 9.587395 7.987401 9.270114 40 H 11.115106 10.192681 12.343889 11.516542 12.531481 41 H 11.122407 9.385533 12.046453 10.455622 11.746455 42 H 9.187832 8.551988 10.334327 9.771599 10.603256 43 H 2.910630 4.303793 4.241756 5.301574 5.278361 44 H 9.815583 8.382338 10.573916 9.252636 10.318623 45 H 1.080483 3.394280 2.125794 3.864422 3.378864 46 H 3.383889 1.079627 3.862374 2.140566 3.386570 47 H 2.140016 3.862987 1.080167 3.401101 2.152805 48 H 3.864309 2.141583 3.401181 1.080302 2.151567 31 32 33 34 35 31 C 0.000000 32 H 9.766168 0.000000 33 H 8.307782 3.317481 0.000000 34 H 9.860992 2.564284 1.772503 0.000000 35 H 8.182875 3.051932 4.239028 4.687767 0.000000 36 H 9.918431 2.502943 4.716311 4.518247 1.770546 37 H 9.008858 2.477472 4.888090 4.822056 1.768482 38 H 8.679082 4.020005 2.545586 3.481018 3.457560 39 H 10.414880 4.277349 4.490091 4.653407 3.464226 40 H 13.883562 4.507417 6.120390 4.702743 6.462915 41 H 12.883968 5.760970 6.553961 6.205016 5.501640 42 H 11.896359 4.682028 3.634115 2.541280 6.703821 43 H 6.610814 5.152782 4.607496 5.169167 5.898955 44 H 11.331102 6.842394 4.763556 5.174762 7.101416 45 H 4.570183 6.827482 5.890769 6.914183 6.640693 46 H 4.583795 5.555512 4.450423 5.912775 3.753150 47 H 2.668047 8.934399 7.673078 8.972812 8.121805 48 H 2.667511 8.023195 6.651703 8.247218 6.006720 36 37 38 39 40 36 H 0.000000 37 H 1.767416 0.000000 38 H 3.932934 4.793556 0.000000 39 H 3.066709 4.617388 2.381785 0.000000 40 H 4.986018 6.180831 5.966910 4.939108 0.000000 41 H 4.443560 6.208252 4.706729 2.492318 4.286887 42 H 6.204266 6.984125 4.544728 5.321094 4.228330 43 H 6.824343 5.652647 6.584375 8.248382 9.330662 44 H 7.105385 8.263643 3.727183 4.568123 6.611484 45 H 7.966987 6.731036 7.416938 9.212667 11.156240 46 H 5.462491 4.899839 4.354467 5.904179 9.435300 47 H 9.681255 8.509107 8.782266 10.640639 13.245541 48 H 7.764938 7.161782 6.423522 7.962262 11.851734 41 42 43 44 45 41 H 0.000000 42 H 6.109895 0.000000 43 H 10.399572 7.480390 0.000000 44 H 5.482872 4.155984 9.300457 0.000000 45 H 11.563313 9.196023 2.253149 10.245445 0.000000 46 H 8.368766 8.003182 4.771477 7.631398 4.282334 47 H 13.094380 11.141395 4.690862 11.496511 2.448703 48 H 10.394045 10.200606 6.318527 9.258067 4.944691 46 47 48 46 H 0.000000 47 H 4.942536 0.000000 48 H 2.473250 4.292777 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2890764 0.0624637 0.0603681 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.3481075573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.3082918077 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.65D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.001039 -0.002792 -0.002874 Rot= 1.000000 0.000245 -0.000028 -0.000088 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2275 1744. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3654 237. Error on total polarization charges = 0.01046 SCF Done: E(RPW6B95D3) = -1797.55909933 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000224612 0.000012182 0.000020709 2 9 -0.000042738 0.000037721 0.000170164 3 9 0.000311178 0.000042382 0.000097742 4 8 -0.000191224 -0.000304357 0.000111872 5 7 0.000037421 -0.000378937 0.000171213 6 7 -0.000052943 -0.000220949 0.000398372 7 7 -0.000339683 0.000282679 0.000182623 8 7 0.000592536 -0.000413671 -0.000181481 9 7 -0.000158376 -0.000175172 0.000450314 10 6 0.000268045 -0.000091312 -0.000237463 11 6 0.000054673 0.000097023 -0.000019794 12 6 -0.000084288 0.000162836 -0.000074616 13 6 -0.000036544 0.000040900 -0.000177163 14 6 0.000016388 0.000036756 -0.000174734 15 6 0.000216501 0.000018890 -0.000231049 16 6 -0.000033734 0.000073441 0.000020500 17 6 0.000098532 0.000045898 0.000215961 18 6 -0.000122338 0.000175114 -0.000105781 19 6 0.000110031 0.000008272 -0.000033175 20 6 -0.000000829 -0.000059660 0.000128046 21 6 -0.000058672 0.000221950 0.000029816 22 6 0.000164531 -0.000073066 0.000042712 23 6 -0.000419392 -0.000025127 -0.000236849 24 6 0.000161415 -0.000036138 -0.000049447 25 6 -0.000352431 0.000357078 -0.000159546 26 6 -0.000047577 0.000121106 -0.000243705 27 6 -0.000046413 -0.000052196 0.000054770 28 6 -0.000391591 -0.000039863 -0.000143164 29 6 0.000109463 -0.000081059 0.000362686 30 6 0.000229321 -0.000070829 0.000321383 31 6 0.000171016 0.000332401 -0.000866621 32 1 0.000118720 -0.000213352 0.000044657 33 1 0.000046685 -0.000025442 0.000015283 34 1 -0.000116779 -0.000092141 -0.000017027 35 1 -0.000044080 0.000040583 0.000146652 36 1 -0.000084657 0.000006174 -0.000020578 37 1 0.000016071 -0.000029049 -0.000008214 38 1 0.000147589 0.000238514 -0.000107290 39 1 0.000104691 -0.000017085 0.000021315 40 1 -0.000008818 0.000002457 -0.000048407 41 1 -0.000047214 0.000009740 0.000042017 42 1 -0.000071072 -0.000012918 0.000081430 43 1 0.000007005 0.000013207 -0.000059483 44 1 -0.000008923 0.000040335 -0.000013624 45 1 -0.000035427 -0.000027924 0.000099592 46 1 -0.000117320 -0.000034323 0.000059635 47 1 0.000077145 0.000034129 -0.000067830 48 1 0.000078721 0.000022804 -0.000012424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866621 RMS 0.000179815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000759593 RMS 0.000130116 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.58D-05 DEPred=-2.64D-05 R= 5.98D-01 TightC=F SS= 1.41D+00 RLast= 6.64D-02 DXNew= 8.4853D-01 1.9933D-01 Trust test= 5.98D-01 RLast= 6.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.00290 0.00391 0.00441 0.00680 Eigenvalues --- 0.01010 0.01185 0.01324 0.01453 0.01653 Eigenvalues --- 0.01720 0.01734 0.01781 0.01837 0.02024 Eigenvalues --- 0.02106 0.02120 0.02166 0.02184 0.02192 Eigenvalues --- 0.02221 0.02224 0.02227 0.02230 0.02256 Eigenvalues --- 0.02261 0.02271 0.02285 0.02287 0.02313 Eigenvalues --- 0.02314 0.02324 0.02337 0.02418 0.02525 Eigenvalues --- 0.02564 0.02595 0.02907 0.03950 0.04463 Eigenvalues --- 0.04802 0.05452 0.05675 0.05728 0.05774 Eigenvalues --- 0.05906 0.06466 0.07594 0.09162 0.12632 Eigenvalues --- 0.14152 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16098 0.16128 0.16796 Eigenvalues --- 0.16926 0.17494 0.18566 0.21982 0.22151 Eigenvalues --- 0.22376 0.22953 0.23303 0.23616 0.23788 Eigenvalues --- 0.24045 0.24253 0.24617 0.24808 0.24953 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25439 Eigenvalues --- 0.26426 0.27102 0.28827 0.29631 0.29925 Eigenvalues --- 0.30085 0.31397 0.32704 0.33730 0.34548 Eigenvalues --- 0.34944 0.34972 0.35014 0.35296 0.35457 Eigenvalues --- 0.35860 0.35924 0.35939 0.35987 0.36038 Eigenvalues --- 0.36076 0.36147 0.36192 0.36355 0.36470 Eigenvalues --- 0.36519 0.38717 0.41414 0.42128 0.42889 Eigenvalues --- 0.43519 0.43705 0.44930 0.46085 0.46382 Eigenvalues --- 0.47218 0.47346 0.47975 0.48028 0.48326 Eigenvalues --- 0.48430 0.48804 0.48876 0.49655 0.52657 Eigenvalues --- 0.53050 0.53748 0.55374 0.57216 0.59661 Eigenvalues --- 0.61765 0.65972 1.28841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-3.42713047D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74326 0.64109 -0.13345 -0.25090 Iteration 1 RMS(Cart)= 0.01458617 RMS(Int)= 0.00002671 Iteration 2 RMS(Cart)= 0.00006265 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29354 0.00002 -0.00116 0.00036 -0.00079 3.29275 R2 3.23143 0.00023 -0.00131 0.00117 -0.00014 3.23129 R3 2.55454 0.00015 -0.00119 0.00083 -0.00035 2.55418 R4 2.53350 -0.00033 0.00166 -0.00122 0.00045 2.53395 R5 2.65827 -0.00005 0.00175 -0.00170 0.00005 2.65832 R6 1.83584 0.00020 -0.00004 0.00023 0.00019 1.83603 R7 2.55146 0.00030 0.00056 -0.00064 -0.00008 2.55138 R8 2.73080 0.00019 0.00068 0.00013 0.00081 2.73161 R9 2.52978 0.00001 -0.00123 0.00100 -0.00022 2.52956 R10 2.44851 -0.00034 0.00135 -0.00108 0.00027 2.44878 R11 2.60015 -0.00021 0.00091 -0.00119 -0.00028 2.59987 R12 2.49494 0.00003 -0.00037 0.00046 0.00009 2.49503 R13 2.49715 -0.00015 0.00188 -0.00175 0.00013 2.49728 R14 2.55569 -0.00034 0.00086 -0.00119 -0.00032 2.55536 R15 2.19157 -0.00037 0.00046 -0.00052 -0.00006 2.19151 R16 2.93486 0.00019 -0.00013 -0.00061 -0.00074 2.93412 R17 2.91667 0.00006 -0.00020 0.00044 0.00023 2.91690 R18 2.88455 -0.00010 0.00014 -0.00043 -0.00030 2.88426 R19 2.88373 -0.00001 0.00036 -0.00069 -0.00033 2.88341 R20 2.83479 0.00002 0.00040 -0.00052 -0.00012 2.83467 R21 2.06026 0.00005 -0.00071 0.00055 -0.00016 2.06010 R22 2.05679 0.00004 -0.00021 0.00021 -0.00001 2.05678 R23 2.05121 0.00005 -0.00012 0.00031 0.00019 2.05141 R24 2.62663 0.00011 0.00006 0.00039 0.00044 2.62708 R25 2.63147 -0.00028 0.00056 -0.00111 -0.00055 2.63093 R26 2.05455 -0.00012 0.00020 -0.00026 -0.00006 2.05449 R27 2.05725 0.00008 -0.00025 0.00039 0.00014 2.05739 R28 2.05683 0.00003 -0.00014 0.00020 0.00006 2.05689 R29 2.60855 0.00001 0.00012 0.00004 0.00015 2.60870 R30 2.62317 0.00005 0.00021 0.00003 0.00024 2.62341 R31 2.04005 0.00005 -0.00022 0.00029 0.00007 2.04012 R32 2.58614 0.00001 -0.00002 0.00021 0.00019 2.58633 R33 2.77088 0.00003 0.00003 -0.00015 -0.00012 2.77076 R34 2.61382 0.00001 -0.00001 -0.00022 -0.00023 2.61359 R35 2.03884 -0.00003 0.00011 -0.00018 -0.00007 2.03877 R36 2.61201 -0.00011 0.00006 -0.00036 -0.00029 2.61172 R37 2.04017 -0.00002 0.00008 -0.00019 -0.00011 2.04006 R38 2.03531 0.00009 -0.00008 0.00010 0.00002 2.03533 R39 2.03406 -0.00004 0.00021 -0.00032 -0.00012 2.03394 R40 2.64406 -0.00019 0.00079 -0.00083 -0.00004 2.64403 R41 2.64353 -0.00022 0.00089 -0.00145 -0.00056 2.64297 R42 2.03529 0.00004 0.00015 -0.00017 -0.00002 2.03527 R43 2.61020 -0.00001 -0.00011 0.00023 0.00012 2.61032 R44 2.04182 0.00011 -0.00044 0.00048 0.00004 2.04186 R45 2.61148 0.00009 -0.00031 0.00061 0.00030 2.61178 R46 2.04020 0.00007 -0.00036 0.00051 0.00015 2.04035 R47 2.64401 -0.00015 0.00078 -0.00112 -0.00033 2.64367 R48 2.04122 0.00003 -0.00011 0.00007 -0.00004 2.04118 R49 2.64192 -0.00019 0.00052 -0.00066 -0.00015 2.64178 R50 2.04147 0.00002 -0.00006 -0.00004 -0.00009 2.04138 R51 2.69565 0.00022 -0.00086 0.00112 0.00026 2.69590 A1 1.56050 -0.00005 0.00094 -0.00091 0.00004 1.56053 A2 1.86335 0.00036 -0.00018 0.00028 0.00010 1.86345 A3 2.09234 0.00046 0.00050 0.00022 0.00072 2.09307 A4 1.91326 -0.00031 0.00054 -0.00082 -0.00028 1.91299 A5 2.26812 -0.00015 -0.00098 0.00053 -0.00045 2.26768 A6 1.95234 0.00022 -0.00089 0.00064 -0.00025 1.95209 A7 1.78964 0.00030 0.00095 -0.00109 -0.00014 1.78950 A8 1.79047 0.00043 0.00099 -0.00162 -0.00063 1.78983 A9 1.87323 -0.00020 0.00145 -0.00337 -0.00192 1.87131 A10 1.89630 0.00020 0.00076 -0.00085 -0.00009 1.89621 A11 1.92892 0.00003 0.00103 -0.00104 -0.00001 1.92890 A12 1.91969 0.00012 -0.00147 0.00326 0.00179 1.92148 A13 1.91196 0.00017 0.00045 0.00073 0.00118 1.91314 A14 1.93278 -0.00031 -0.00212 0.00115 -0.00097 1.93181 A15 1.94053 -0.00021 0.00201 -0.00295 -0.00094 1.93959 A16 1.94820 0.00006 0.00070 -0.00044 0.00025 1.94845 A17 1.85234 0.00014 -0.00104 0.00222 0.00118 1.85352 A18 1.92344 0.00011 0.00086 -0.00096 -0.00011 1.92334 A19 1.91288 -0.00000 -0.00178 0.00150 -0.00028 1.91260 A20 1.88410 -0.00010 -0.00097 0.00092 -0.00005 1.88406 A21 1.92755 0.00035 -0.00108 0.00145 0.00037 1.92792 A22 1.90095 0.00004 -0.00035 0.00078 0.00044 1.90139 A23 1.88197 -0.00021 -0.00052 -0.00059 -0.00111 1.88086 A24 1.89023 -0.00009 0.00223 -0.00172 0.00050 1.89073 A25 1.95577 -0.00017 0.00001 -0.00034 -0.00033 1.95544 A26 1.90674 0.00008 -0.00030 0.00047 0.00016 1.90690 A27 2.13762 0.00020 -0.00232 0.00224 -0.00009 2.13753 A28 2.11197 -0.00025 0.00215 -0.00221 -0.00007 2.11191 A29 2.03359 0.00004 0.00019 -0.00003 0.00016 2.03375 A30 1.91797 -0.00016 0.00237 -0.00220 0.00017 1.91814 A31 1.93026 -0.00001 0.00009 -0.00038 -0.00030 1.92996 A32 1.92140 0.00005 -0.00070 0.00082 0.00012 1.92151 A33 1.90104 0.00008 -0.00070 0.00062 -0.00009 1.90096 A34 1.89807 0.00005 -0.00045 0.00042 -0.00003 1.89804 A35 1.89456 0.00001 -0.00064 0.00077 0.00013 1.89469 A36 1.98726 -0.00004 -0.00017 0.00043 0.00026 1.98752 A37 2.11675 0.00004 -0.00068 0.00035 -0.00034 2.11641 A38 2.17917 0.00000 0.00088 -0.00079 0.00008 2.17925 A39 2.07460 0.00015 -0.00069 0.00105 0.00036 2.07496 A40 2.04830 -0.00004 0.00056 -0.00066 -0.00010 2.04820 A41 2.16026 -0.00011 0.00012 -0.00038 -0.00026 2.15999 A42 2.12919 0.00002 -0.00009 0.00008 -0.00001 2.12918 A43 2.06069 -0.00010 0.00186 -0.00137 0.00049 2.06119 A44 2.09329 0.00008 -0.00177 0.00129 -0.00048 2.09280 A45 2.00063 -0.00005 0.00047 -0.00043 0.00005 2.00068 A46 2.07567 -0.00016 0.00141 -0.00151 -0.00011 2.07556 A47 2.20686 0.00022 -0.00187 0.00194 0.00007 2.20693 A48 2.04339 0.00008 -0.00064 0.00061 -0.00003 2.04335 A49 2.11340 -0.00000 -0.00026 0.00022 -0.00004 2.11336 A50 2.12639 -0.00008 0.00090 -0.00083 0.00007 2.12647 A51 2.06663 0.00005 -0.00061 0.00054 -0.00008 2.06655 A52 2.12200 0.00003 -0.00059 0.00046 -0.00013 2.12187 A53 2.09455 -0.00008 0.00120 -0.00099 0.00020 2.09476 A54 1.92635 -0.00004 -0.00105 0.00163 0.00058 1.92693 A55 2.14043 0.00007 0.00033 0.00015 0.00047 2.14090 A56 2.21638 -0.00003 0.00071 -0.00175 -0.00105 2.21533 A57 1.92402 -0.00008 -0.00036 0.00027 -0.00009 1.92394 A58 2.10775 0.00009 -0.00041 0.00027 -0.00014 2.10761 A59 2.25140 -0.00000 0.00078 -0.00055 0.00023 2.25163 A60 2.06717 0.00002 -0.00036 0.00019 -0.00017 2.06700 A61 2.08270 0.00007 -0.00068 0.00062 -0.00006 2.08265 A62 2.13331 -0.00009 0.00104 -0.00081 0.00023 2.13354 A63 2.12331 0.00020 -0.00148 0.00181 0.00033 2.12364 A64 2.08447 -0.00015 0.00137 -0.00140 -0.00004 2.08443 A65 2.07540 -0.00005 0.00012 -0.00040 -0.00029 2.07511 A66 2.00482 -0.00038 -0.00145 0.00194 0.00049 2.00531 A67 2.12264 0.00020 0.00043 -0.00060 -0.00017 2.12247 A68 2.15571 0.00018 0.00102 -0.00134 -0.00032 2.15539 A69 2.10820 0.00002 -0.00019 0.00037 0.00018 2.10838 A70 2.09931 -0.00004 0.00056 -0.00064 -0.00007 2.09924 A71 2.07564 0.00003 -0.00037 0.00026 -0.00011 2.07553 A72 2.10903 -0.00004 0.00073 -0.00063 0.00010 2.10913 A73 2.07406 -0.00010 0.00146 -0.00154 -0.00008 2.07398 A74 2.10009 0.00014 -0.00219 0.00217 -0.00002 2.10007 A75 2.08976 0.00014 -0.00076 0.00092 0.00016 2.08992 A76 2.09945 0.00004 -0.00103 0.00110 0.00007 2.09953 A77 2.09397 -0.00017 0.00179 -0.00202 -0.00023 2.09373 A78 2.08895 0.00017 -0.00155 0.00178 0.00023 2.08918 A79 2.10085 -0.00000 -0.00021 0.00017 -0.00003 2.10082 A80 2.09338 -0.00017 0.00176 -0.00195 -0.00020 2.09318 A81 2.09502 -0.00023 0.00166 -0.00204 -0.00038 2.09463 A82 2.09361 0.00025 -0.00037 0.00080 0.00043 2.09404 A83 2.09456 -0.00002 -0.00129 0.00124 -0.00004 2.09451 A84 3.15053 -0.00076 -0.00491 -0.00550 -0.01040 3.14013 A85 3.14115 0.00004 0.00058 -0.00002 0.00056 3.14171 D1 0.00480 0.00002 0.00099 -0.00129 -0.00030 0.00450 D2 -3.13379 0.00005 -0.00364 0.00434 0.00071 -3.13308 D3 -0.00498 0.00000 -0.00102 0.00121 0.00019 -0.00479 D4 3.13354 -0.00001 0.00016 -0.00003 0.00012 3.13366 D5 -2.88844 0.00005 -0.00557 0.00580 0.00023 -2.88821 D6 -0.81326 0.00019 -0.00610 0.00733 0.00123 -0.81203 D7 1.31070 -0.00005 -0.00758 0.00755 -0.00003 1.31067 D8 3.02396 -0.00005 0.00090 -0.00182 -0.00092 3.02304 D9 0.01546 -0.00004 0.00052 -0.00142 -0.00090 0.01456 D10 -1.01773 -0.00005 -0.00132 0.00489 0.00357 -1.01416 D11 1.05599 0.00007 0.00054 0.00413 0.00467 1.06066 D12 3.12320 0.00007 -0.00031 0.00479 0.00448 3.12768 D13 1.96007 -0.00005 -0.00068 0.00428 0.00360 1.96367 D14 -2.24939 0.00007 0.00118 0.00352 0.00470 -2.24470 D15 -0.18218 0.00007 0.00033 0.00417 0.00450 -0.17768 D16 -0.02196 0.00005 -0.00087 0.00188 0.00101 -0.02095 D17 3.12668 0.00003 0.00229 -0.00109 0.00120 3.12788 D18 -3.01289 -0.00001 -0.00147 0.00238 0.00091 -3.01198 D19 0.13575 -0.00003 0.00169 -0.00059 0.00110 0.13685 D20 -0.00314 -0.00004 -0.00065 0.00097 0.00032 -0.00283 D21 3.13532 -0.00007 0.00415 -0.00490 -0.00074 3.13458 D22 -0.00086 0.00004 -0.00017 -0.00000 -0.00017 -0.00102 D23 -3.13602 0.00001 -0.00061 -0.00060 -0.00121 -3.13723 D24 -0.00442 0.00003 0.00003 0.00049 0.00052 -0.00390 D25 3.13223 0.00000 0.00021 0.00006 0.00027 3.13250 D26 0.01776 -0.00002 0.00083 -0.00147 -0.00064 0.01712 D27 -3.13126 0.00000 -0.00251 0.00168 -0.00083 -3.13210 D28 -0.00816 -0.00001 -0.00054 0.00060 0.00006 -0.00810 D29 3.13848 0.00002 -0.00071 0.00103 0.00032 3.13880 D30 -0.91955 0.00004 -0.00101 -0.00370 -0.00470 -0.92426 D31 1.23611 0.00007 0.00207 -0.00742 -0.00535 1.23076 D32 -2.99854 0.00007 0.00067 -0.00524 -0.00457 -3.00311 D33 -2.97960 -0.00016 -0.00194 -0.00252 -0.00446 -2.98407 D34 -0.82394 -0.00013 0.00114 -0.00625 -0.00511 -0.82905 D35 1.22459 -0.00013 -0.00027 -0.00406 -0.00432 1.22027 D36 1.17532 0.00004 0.00135 -0.00653 -0.00519 1.17013 D37 -2.95221 0.00007 0.00443 -0.01026 -0.00583 -2.95804 D38 -0.90367 0.00007 0.00302 -0.00807 -0.00505 -0.90872 D39 1.28283 0.00020 0.00185 0.00629 0.00814 1.29097 D40 -0.79741 -0.00000 0.00155 0.00553 0.00709 -0.79032 D41 -2.90183 0.00006 0.00045 0.00631 0.00676 -2.89507 D42 -2.95462 0.00014 0.00320 0.00358 0.00679 -2.94784 D43 1.24833 -0.00006 0.00290 0.00283 0.00573 1.25406 D44 -0.85609 0.00000 0.00180 0.00360 0.00540 -0.85069 D45 -0.83878 0.00023 0.00141 0.00741 0.00882 -0.82996 D46 -2.91901 0.00003 0.00111 0.00666 0.00777 -2.91124 D47 1.25975 0.00009 0.00001 0.00743 0.00744 1.26719 D48 -3.04252 0.00004 -0.00430 0.00550 0.00120 -3.04132 D49 0.10011 -0.00001 -0.00657 0.00559 -0.00098 0.09913 D50 1.18018 0.00017 -0.00697 0.00981 0.00283 1.18301 D51 -1.96038 0.00012 -0.00924 0.00990 0.00066 -1.95972 D52 -0.94023 0.00011 -0.00406 0.00450 0.00044 -0.93979 D53 2.20240 0.00006 -0.00633 0.00460 -0.00173 2.20067 D54 1.12827 -0.00001 0.00024 -0.00197 -0.00172 1.12654 D55 -0.97118 0.00000 -0.00047 -0.00107 -0.00154 -0.97271 D56 -3.06476 -0.00003 0.00073 -0.00231 -0.00158 -3.06634 D57 -1.04146 -0.00002 -0.00269 0.00139 -0.00130 -1.04276 D58 -3.14091 -0.00000 -0.00340 0.00229 -0.00111 3.14116 D59 1.04869 -0.00004 -0.00220 0.00104 -0.00116 1.04753 D60 -3.11253 0.00004 -0.00093 -0.00008 -0.00101 -3.11354 D61 1.07121 0.00005 -0.00164 0.00082 -0.00082 1.07039 D62 -1.02238 0.00002 -0.00044 -0.00042 -0.00087 -1.02324 D63 1.87322 0.00001 -0.00151 -0.00505 -0.00656 1.86666 D64 -1.26503 0.00005 -0.00666 0.00122 -0.00543 -1.27046 D65 -2.24466 -0.00013 0.00220 -0.00987 -0.00768 -2.25234 D66 0.90028 -0.00010 -0.00295 -0.00360 -0.00655 0.89373 D67 -0.15606 -0.00013 -0.00006 -0.00805 -0.00810 -0.16416 D68 2.98888 -0.00010 -0.00521 -0.00177 -0.00698 2.98190 D69 0.00658 0.00002 -0.00088 -0.00021 -0.00108 0.00550 D70 3.13950 -0.00002 -0.00153 0.00006 -0.00146 3.13804 D71 -3.13600 0.00007 0.00131 -0.00030 0.00101 -3.13500 D72 -0.00308 0.00003 0.00065 -0.00003 0.00062 -0.00246 D73 -3.14139 0.00002 0.00152 0.00026 0.00178 -3.13961 D74 0.00624 0.00004 0.00155 0.00118 0.00274 0.00898 D75 0.00118 -0.00003 -0.00061 0.00034 -0.00027 0.00091 D76 -3.13438 -0.00001 -0.00057 0.00126 0.00069 -3.13369 D77 3.13603 -0.00005 -0.00081 -0.00020 -0.00101 3.13502 D78 -0.00299 -0.00004 -0.00101 0.00026 -0.00075 -0.00374 D79 0.00298 -0.00001 -0.00016 -0.00048 -0.00064 0.00235 D80 -3.13604 0.00000 -0.00036 -0.00001 -0.00037 -3.13641 D81 0.00063 0.00002 0.00009 -0.00013 -0.00004 0.00060 D82 -3.14015 0.00000 0.00049 -0.00035 0.00014 -3.14001 D83 3.13608 -0.00001 0.00007 -0.00108 -0.00101 3.13507 D84 -0.00470 -0.00002 0.00046 -0.00130 -0.00083 -0.00554 D85 0.00443 -0.00002 0.00090 -0.00096 -0.00006 0.00437 D86 -3.13376 -0.00001 -0.00039 0.00041 0.00002 -3.13374 D87 3.13902 0.00000 0.00141 -0.00032 0.00108 3.14010 D88 0.00083 0.00002 0.00011 0.00105 0.00116 0.00199 D89 -3.02064 -0.00005 -0.00082 -0.00258 -0.00340 -3.02404 D90 0.12032 -0.00004 -0.00128 -0.00271 -0.00399 0.11633 D91 0.12822 -0.00007 -0.00134 -0.00324 -0.00458 0.12364 D92 -3.01400 -0.00007 -0.00180 -0.00338 -0.00518 -3.01918 D93 3.14157 0.00001 0.00035 -0.00024 0.00010 -3.14152 D94 -0.00096 -0.00001 -0.00041 0.00070 0.00029 -0.00067 D95 -0.00262 -0.00001 0.00054 -0.00071 -0.00016 -0.00278 D96 3.13803 -0.00002 -0.00021 0.00023 0.00003 3.13806 D97 3.13989 -0.00001 -0.00032 0.00054 0.00022 3.14011 D98 -0.00076 0.00000 0.00044 -0.00041 0.00003 -0.00073 D99 -0.00250 0.00000 -0.00070 0.00075 0.00005 -0.00245 D100 3.14004 0.00002 0.00006 -0.00020 -0.00014 3.13990 D101 -3.13741 -0.00000 -0.00066 -0.00014 -0.00079 -3.13821 D102 0.01279 -0.00000 -0.00121 0.00035 -0.00086 0.01193 D103 0.00481 -0.00001 -0.00020 -0.00000 -0.00020 0.00461 D104 -3.12818 -0.00001 -0.00075 0.00049 -0.00027 -3.12844 D105 3.13868 -0.00000 0.00078 -0.00005 0.00073 3.13941 D106 -0.00081 -0.00000 0.00070 -0.00028 0.00043 -0.00038 D107 -0.00353 0.00000 0.00033 -0.00018 0.00015 -0.00338 D108 3.14017 0.00000 0.00026 -0.00041 -0.00015 3.14002 D109 -0.00300 0.00000 -0.00009 0.00019 0.00010 -0.00290 D110 -3.13989 -0.00000 -0.00015 0.00021 0.00007 -3.13982 D111 3.13010 0.00001 0.00046 -0.00030 0.00017 3.13027 D112 -0.00679 0.00000 0.00041 -0.00027 0.00014 -0.00665 D113 0.00047 -0.00000 -0.00018 0.00018 -0.00000 0.00046 D114 -3.13989 -0.00000 -0.00010 -0.00008 -0.00018 -3.14007 D115 3.13992 0.00000 -0.00010 0.00040 0.00031 3.14023 D116 -0.00044 0.00000 -0.00002 0.00015 0.00013 -0.00031 D117 -0.00014 -0.00000 0.00024 -0.00019 0.00005 -0.00009 D118 -3.13963 -0.00000 0.00017 0.00002 0.00019 -3.13944 D119 3.13676 0.00000 0.00029 -0.00021 0.00008 3.13684 D120 -0.00273 0.00000 0.00022 -0.00000 0.00022 -0.00251 D121 0.00140 -0.00000 -0.00011 0.00001 -0.00010 0.00130 D122 3.14089 0.00000 -0.00004 -0.00020 -0.00024 3.14065 D123 -3.14142 -0.00000 -0.00019 0.00027 0.00007 -3.14135 D124 -0.00193 0.00000 -0.00012 0.00006 -0.00006 -0.00199 Item Value Threshold Converged? Maximum Force 0.000760 0.000002 NO RMS Force 0.000130 0.000001 NO Maximum Displacement 0.081079 0.000006 NO RMS Displacement 0.014574 0.000004 NO Predicted change in Energy=-1.495989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750312 -1.591078 2.602837 2 9 0 -3.553799 -0.935744 1.737964 3 9 0 -6.928304 -0.945078 -1.495526 4 8 0 -0.778439 0.297250 -1.219463 5 7 0 -2.173908 1.988920 0.792396 6 7 0 1.560340 -1.042328 0.239380 7 7 0 -1.965526 2.720857 -0.322818 8 7 0 -3.789736 3.458760 0.773866 9 7 0 8.650298 0.810640 -1.734059 10 6 0 -1.500719 -0.191501 -0.115698 11 6 0 -0.866638 -1.551641 0.282717 12 6 0 -1.368068 0.816011 1.046154 13 6 0 -2.967101 -0.398417 -0.485088 14 6 0 -0.784037 -2.492152 -0.915942 15 6 0 0.491304 -1.370989 0.893860 16 6 0 -3.928216 -0.763228 0.450751 17 6 0 -3.408016 -0.226092 -1.794360 18 6 0 2.655871 -0.942017 1.065544 19 6 0 -5.261364 -0.953370 0.147023 20 6 0 -4.737027 -0.406597 -2.152670 21 6 0 -3.269228 2.431399 1.421920 22 6 0 2.401222 -1.202784 2.384746 23 6 0 -5.639618 -0.767540 -1.170255 24 6 0 3.950303 -0.571739 0.484903 25 6 0 -2.959366 3.589248 -0.285383 26 6 0 5.126729 -0.587585 1.242144 27 6 0 4.017276 -0.193595 -0.859937 28 6 0 6.336097 -0.231397 0.677689 29 6 0 5.221535 0.163537 -1.436486 30 6 0 6.389275 0.146959 -0.668098 31 6 0 7.636018 0.513257 -1.256887 32 1 0 -1.521516 -1.982133 1.040513 33 1 0 -0.324191 1.114409 1.122977 34 1 0 -1.689641 0.391530 1.992114 35 1 0 -0.109661 -2.081096 -1.663089 36 1 0 -1.766856 -2.628023 -1.364189 37 1 0 -0.408570 -3.464697 -0.603008 38 1 0 -1.016808 1.233983 -1.317892 39 1 0 -2.681274 0.050051 -2.543421 40 1 0 -5.972123 -1.232043 0.909340 41 1 0 -5.071304 -0.272562 -3.170376 42 1 0 -3.636147 1.987088 2.331862 43 1 0 3.077791 -1.185376 3.221645 44 1 0 -3.081028 4.341079 -1.046905 45 1 0 5.102666 -0.887757 2.279837 46 1 0 3.109045 -0.183158 -1.443694 47 1 0 7.239563 -0.248141 1.269454 48 1 0 5.264178 0.455698 -2.475606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438788 0.000000 3 F 8.727831 4.673631 0.000000 4 O 4.529110 4.239018 6.280161 0.000000 5 N 4.964388 3.369252 6.037152 2.976014 0.000000 6 N 2.557968 5.330247 8.664666 3.064732 4.841374 7 N 5.876055 4.487779 6.280404 2.843768 1.350132 8 N 7.032641 4.505199 5.864685 4.799627 2.184416 9 N 9.326666 12.807997 15.679039 9.456715 11.177421 10 C 3.796892 2.864454 5.650706 1.406721 2.456024 11 C 2.828257 3.117356 6.346169 2.383846 3.808452 12 C 3.564390 2.885250 6.362215 2.397873 1.445506 13 C 4.977638 2.361122 4.124433 2.411120 2.821436 14 C 3.943090 4.139710 6.362497 2.805872 4.993012 15 C 1.742448 4.155094 7.806480 2.976811 4.289830 16 C 5.215883 1.351616 3.580724 3.719587 3.281561 17 C 6.204049 3.605852 3.605366 2.742092 3.622238 18 C 2.532925 6.245974 9.920459 4.307148 5.656127 19 C 6.525178 2.333920 2.340240 4.850562 4.313463 20 C 7.357223 4.100861 2.350212 4.127553 4.580556 21 C 5.807891 3.393895 5.770695 4.211357 1.338587 22 C 1.709924 5.995991 10.107570 5.034944 5.801238 23 C 7.466300 3.582829 1.340907 4.976671 4.843678 24 C 3.970471 7.616706 11.063705 5.101079 6.645111 25 C 6.995664 4.992278 6.146302 4.057857 2.083171 26 C 4.691643 8.701645 12.367152 6.458595 7.754996 27 C 4.961534 8.038722 10.989741 4.834156 6.769368 28 C 6.062666 9.971476 13.460183 7.382091 8.795632 29 C 6.275878 9.396384 12.200454 6.005386 7.936782 30 C 6.746680 10.287181 13.387871 7.190460 8.879976 31 C 8.169372 11.673934 14.639097 8.417312 10.129748 32 H 2.784777 2.389883 6.061380 3.294729 4.031927 33 H 3.265610 3.874494 7.396779 2.522125 2.072560 34 H 3.202669 2.302463 6.433796 3.339671 2.055601 35 H 4.379246 4.974040 6.914658 2.510099 5.182234 36 H 4.811308 3.959838 5.430478 3.091139 5.112017 37 H 3.889845 4.665642 7.046418 3.830022 5.899620 38 H 5.145464 4.525737 6.302828 0.971585 2.522326 39 H 6.399457 4.479213 4.486159 2.331256 3.891569 40 H 6.941755 2.573461 2.603845 5.817636 4.981437 41 H 8.304196 5.180195 2.589565 4.749678 5.404884 42 H 5.667250 2.983697 5.838218 4.861477 2.123229 43 H 2.442269 6.800119 11.064871 6.065652 6.599830 44 H 7.949231 5.985305 6.553338 4.656635 3.120664 45 H 4.420631 8.673541 12.609555 6.945267 7.964689 46 H 4.890836 7.421780 10.066359 3.923468 6.134135 47 H 6.759569 10.825385 14.451964 8.413116 9.687387 48 H 7.096116 9.871525 12.311756 6.173834 8.267753 6 7 8 9 10 6 N 0.000000 7 N 5.187423 0.000000 8 N 7.012046 2.252767 0.000000 9 N 7.589167 10.878247 12.963667 0.000000 10 C 3.196885 2.956479 4.399469 10.327949 0.000000 11 C 2.480222 4.452917 5.821499 10.010985 1.552667 12 C 3.560883 2.420636 3.594821 10.396984 1.543559 13 C 4.630032 3.280145 4.139989 11.746731 1.526282 14 C 2.988790 5.378027 6.877720 10.029179 2.539098 15 C 1.295840 4.925396 6.455089 8.845035 2.525580 16 C 5.499712 4.073010 4.236598 12.863494 2.557436 17 C 5.430185 3.595931 4.507730 12.102949 2.541040 18 C 1.375790 6.058177 7.810107 6.844175 4.385870 19 C 6.822910 4.958149 4.693135 14.148659 3.846026 20 C 6.766305 4.561857 4.939935 13.449065 3.830040 21 C 6.065469 2.197165 1.321504 12.436325 3.517314 22 C 2.309853 6.464855 7.915358 7.750444 4.743422 23 C 7.341796 5.136731 5.006323 14.387849 4.309802 24 C 2.448195 6.818405 8.731359 5.378170 5.497176 25 C 6.492659 1.320312 1.352239 12.025124 4.055923 26 C 3.732487 7.980914 9.802834 4.819580 6.776702 27 C 2.822301 6.676560 8.772596 4.820526 5.567959 28 C 4.863905 8.867568 10.777708 3.501128 7.876975 29 C 4.203211 7.709344 9.846174 3.501958 6.859973 30 C 5.055347 8.749107 10.800905 2.586304 7.916547 31 C 6.447676 9.896243 11.972794 1.159695 9.234661 32 H 3.320073 4.916698 5.900782 10.907044 2.131576 33 H 2.997285 2.713849 4.198554 9.423183 2.150333 34 H 3.961111 3.295571 3.911832 10.998834 2.195105 35 H 2.736299 5.319709 7.083198 9.225186 2.810699 36 H 4.019465 5.452929 6.761083 10.976261 2.750673 37 H 3.233280 6.384645 7.827025 10.080718 3.484835 38 H 3.774703 2.025101 4.124829 9.685316 1.926511 39 H 5.189274 3.546346 4.883889 11.385872 2.710331 40 H 7.564578 5.761636 5.175403 14.999177 4.703922 41 H 7.496511 5.168655 5.578729 13.839028 4.699649 42 H 6.368620 3.221291 2.148664 12.995094 3.911119 43 H 3.349183 7.297734 8.644221 7.719839 5.752252 44 H 7.223427 2.096131 2.143819 12.270297 4.889663 45 H 4.090896 8.351960 10.011741 5.619751 7.058899 46 H 2.443236 5.953229 8.110137 5.637147 4.797246 47 H 5.826264 9.802242 11.646122 3.483143 8.849542 48 H 4.830492 7.876171 10.077242 3.484492 7.193877 11 12 13 14 15 11 C 0.000000 12 C 2.537725 0.000000 13 C 2.516226 2.525162 0.000000 14 C 1.525833 3.890354 3.055344 0.000000 15 C 1.500045 2.874618 3.848111 2.481710 0.000000 16 C 3.165927 3.066408 1.390189 3.839647 4.483066 17 C 3.539765 3.649094 1.392227 3.576579 4.872578 18 C 3.659581 4.391256 5.858137 4.261710 2.213334 19 C 4.437337 4.370000 2.443601 4.852237 5.815957 20 C 4.714037 4.803866 2.431776 4.637366 6.127547 21 C 4.789033 2.522913 3.425759 5.990253 5.373882 22 C 3.901171 4.480503 6.140183 4.764754 2.428749 23 C 5.050473 5.066185 2.783532 5.159034 6.497147 24 C 4.919757 5.525028 6.987231 5.297577 3.573615 25 C 5.579516 3.463533 3.992671 6.489460 6.156435 26 C 6.145759 6.647623 8.278236 6.574334 4.714042 27 C 5.196399 5.801243 6.997427 5.323449 4.110297 28 C 7.333378 7.783765 9.377069 7.638519 5.958776 29 C 6.554643 7.071923 8.262851 6.587150 5.491846 30 C 7.512494 7.972620 9.374044 7.647401 6.287285 31 C 8.884219 9.298883 10.670190 8.946846 7.695651 32 H 1.090157 2.802354 2.631602 2.152141 2.108660 33 H 2.847474 1.088404 3.443761 4.168445 2.625782 34 H 2.715748 1.085557 2.896973 4.194345 3.011503 35 H 2.153949 4.161347 3.519098 1.087188 2.720919 36 H 2.163629 4.222577 2.680401 1.088724 3.431939 37 H 2.157340 4.686666 3.995255 1.088461 2.726536 38 H 3.216240 2.426273 2.676179 3.754974 3.735255 39 H 3.720938 3.898237 2.125924 3.565248 4.888712 40 H 5.153715 5.040889 3.416068 5.642319 6.464939 41 H 5.589196 5.716473 3.413837 5.328200 6.976185 42 H 4.938804 2.858085 3.751462 6.224657 5.511840 43 H 4.932542 5.338912 7.134416 5.808701 3.484674 44 H 6.433939 4.443110 4.774038 7.210157 7.011123 45 H 6.329440 6.804058 8.544319 6.887696 4.839329 46 H 4.545250 5.219409 6.155064 4.556980 3.705088 47 H 8.269417 8.676036 10.357460 8.613344 6.851340 48 H 7.016029 7.517933 8.511499 6.906756 6.121309 16 17 18 19 20 16 C 0.000000 17 C 2.366358 0.000000 18 C 6.615145 6.742576 0.000000 19 C 1.380466 2.780792 7.970347 0.000000 20 C 2.749393 1.388250 8.080750 2.421256 0.000000 21 C 3.403393 4.174444 6.827426 4.129241 4.794408 22 C 6.632898 7.222610 1.368627 7.986541 8.495684 23 C 2.357238 2.379647 8.593275 1.383051 1.382060 24 C 7.880920 7.710991 1.466221 9.225759 9.080406 25 C 4.519360 4.127362 7.340862 5.110925 4.755378 26 C 9.091160 9.066030 2.502388 10.452061 10.433178 27 C 8.072994 7.483927 2.474073 9.363995 8.851799 28 C 10.280587 10.052800 3.768219 11.632023 11.430472 29 C 9.388211 8.645752 3.750338 10.660495 10.000546 30 C 10.417816 9.868868 4.257897 11.730837 11.238548 31 C 11.759122 11.081796 5.684485 13.056203 12.439485 32 H 2.761477 3.831327 4.305000 3.980344 4.797733 33 H 4.119030 4.451716 3.621182 5.440944 5.702319 34 H 2.953047 4.203767 4.639004 4.239142 5.206035 35 H 4.559217 3.786478 4.048593 5.575689 4.945316 36 H 3.382742 2.940702 5.320408 4.159304 3.791880 37 H 4.560291 4.572151 4.305668 5.515335 5.521682 38 H 3.948829 2.841956 4.889204 4.994672 4.150709 39 H 3.343853 1.079584 6.518738 3.860338 2.141806 40 H 2.146543 3.859608 8.634281 1.078871 3.403341 41 H 3.828833 2.159191 8.837445 3.391866 1.079551 42 H 3.344866 4.687848 7.054978 4.007636 5.201220 43 H 7.545874 8.255073 2.210433 8.890930 9.516362 44 H 5.386525 4.639468 8.079948 5.848976 5.148347 45 H 9.215091 9.458784 2.732079 10.581414 10.802693 46 H 7.310845 6.526630 2.660359 8.554961 7.881206 47 H 11.209589 11.079638 4.640396 12.571014 12.456915 48 H 9.723655 8.725588 4.614826 10.938496 10.043502 21 22 23 24 25 21 C 0.000000 22 C 6.803553 0.000000 23 C 4.750929 8.802418 0.000000 24 C 7.875181 2.531259 9.733677 0.000000 25 C 2.086028 7.670011 5.191180 8.102511 0.000000 26 C 8.924051 3.018675 11.034776 1.399158 9.228446 27 C 8.074071 3.762720 9.678910 1.398597 7.956981 28 C 9.995331 4.397826 12.129307 2.417646 10.096062 29 C 9.241577 4.941944 10.904239 2.418346 8.943583 30 C 10.142659 5.200599 12.074052 2.791867 9.969599 31 C 11.392088 6.603739 13.337558 4.218476 11.075545 32 H 4.762272 4.219268 4.829233 5.677915 5.904718 33 H 3.239919 3.793326 6.087233 4.639131 3.879749 34 H 2.642212 4.408078 5.190986 5.916802 4.126088 35 H 6.313696 4.843649 5.705150 4.834805 6.493974 36 H 5.968022 5.784349 4.300848 6.350855 6.421866 37 H 6.859129 4.683786 5.912723 5.343457 7.507703 38 H 3.743498 5.597347 5.039669 5.584165 3.222869 39 H 4.662664 7.189450 3.362415 7.316774 4.207373 40 H 4.581396 8.502387 2.156626 9.953426 5.809382 41 H 5.625661 9.357528 2.137397 9.738581 5.262798 42 H 1.077050 6.828463 4.885355 8.216635 3.142439 43 H 7.523611 1.076313 9.770189 2.937275 8.458342 44 H 3.126882 8.518551 5.714856 8.713314 1.077017 45 H 9.046625 2.721773 11.283361 2.156292 9.571849 46 H 7.465255 4.024625 8.772421 2.139672 7.238670 47 H 10.846100 5.056161 13.118508 3.396979 11.007326 48 H 9.587134 5.879634 11.049571 3.398016 9.068786 26 27 28 29 30 26 C 0.000000 27 C 2.409327 0.000000 28 C 1.381322 2.782562 0.000000 29 C 2.783564 1.382097 2.422387 0.000000 30 C 2.404704 2.403988 1.398972 1.397967 0.000000 31 C 3.708576 3.708437 2.446812 2.446280 1.426609 32 H 6.795924 6.122809 8.058461 7.497210 8.368572 33 H 5.711700 4.948855 6.809472 6.181431 7.015307 34 H 6.927050 6.406674 8.156483 7.718266 8.509138 35 H 6.171769 4.608614 7.102706 5.788902 6.941931 36 H 7.647083 6.295784 8.693154 7.525666 8.643353 37 H 6.505528 5.509468 7.588474 6.749582 7.697986 38 H 6.900358 5.252590 7.758537 6.330627 7.513582 39 H 8.700689 6.911154 9.579548 7.980763 9.262888 40 H 11.122527 10.197883 12.351001 11.521654 12.537708 41 H 11.116180 9.377988 12.039024 10.446966 11.738069 42 H 9.198067 8.574255 10.349088 9.797159 10.625202 43 H 2.911001 4.304135 4.242446 5.302206 5.279313 44 H 9.843716 8.425209 10.609618 9.302482 10.364399 45 H 1.080504 3.393835 2.125803 3.863988 3.378804 46 H 3.383539 1.079706 3.862183 2.140762 3.386803 47 H 2.140102 3.862695 1.080147 3.400593 2.152487 48 H 3.863806 2.141666 3.400644 1.080253 2.151337 31 32 33 34 35 31 C 0.000000 32 H 9.765523 0.000000 33 H 8.330070 3.320987 0.000000 34 H 9.876170 2.562827 1.772684 0.000000 35 H 8.178705 3.051653 4.244931 4.687293 0.000000 36 H 9.914293 2.501990 4.719436 4.515355 1.770527 37 H 8.998171 2.477460 4.894319 4.821440 1.768466 38 H 8.683004 4.019975 2.540051 3.481174 3.454247 39 H 10.407509 4.280116 4.486777 4.655214 3.453978 40 H 13.889568 4.515279 6.119691 4.706171 6.458075 41 H 12.874587 5.766733 6.549171 6.207090 5.491867 42 H 11.921116 4.679099 3.632083 2.539709 6.704167 43 H 6.612113 5.152260 4.611605 5.169796 5.901084 44 H 11.382064 6.839035 4.766543 5.174025 7.103030 45 H 4.570462 6.827398 5.898964 6.917716 6.643725 46 H 4.584035 5.554250 4.478682 5.929792 3.743044 47 H 2.668202 8.933960 7.686896 8.981208 8.122231 48 H 2.667249 8.021954 6.679339 8.265606 5.997804 36 37 38 39 40 36 H 0.000000 37 H 1.767587 0.000000 38 H 3.934439 4.791514 0.000000 39 H 3.065751 4.613442 2.382029 0.000000 40 H 4.980157 6.182642 5.966322 4.939130 0.000000 41 H 4.441833 6.206625 4.705349 2.491866 4.286742 42 H 6.201153 6.982312 4.555086 5.332193 4.224116 43 H 6.825080 5.654909 6.574682 8.241911 9.340765 44 H 7.099021 8.262519 3.740118 4.562048 6.576094 45 H 7.968550 6.732394 7.409008 9.205054 11.164575 46 H 5.455099 4.883531 4.364261 5.898439 9.439520 47 H 9.680677 8.505662 8.778309 10.632495 13.253165 48 H 7.757579 7.145362 6.434036 7.956089 11.855834 41 42 43 44 45 41 H 0.000000 42 H 6.118849 0.000000 43 H 10.397063 7.478851 0.000000 44 H 5.454907 4.155177 9.310922 0.000000 45 H 11.558242 9.199690 2.252931 10.265514 0.000000 46 H 8.361073 8.028849 4.771877 7.677445 4.282017 47 H 13.087022 11.153745 4.691461 11.530007 2.448736 48 H 10.384376 10.230968 6.319184 9.315570 4.944208 46 47 48 46 H 0.000000 47 H 4.942325 0.000000 48 H 2.473374 4.292204 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898157 0.0623011 0.0603299 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.3284010110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.2885725835 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.65D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000243 0.000064 -0.000642 Rot= 1.000000 0.000062 0.000040 0.000106 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40649283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2441 874. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1652. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3650 237. Error on total polarization charges = 0.01046 SCF Done: E(RPW6B95D3) = -1797.55910768 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000166617 -0.000025587 0.000150374 2 9 0.000117260 -0.000001311 0.000241552 3 9 0.000447506 0.000068008 0.000129827 4 8 -0.000236340 0.000266321 -0.000001297 5 7 0.000221164 -0.000341089 0.000183974 6 7 -0.000218071 -0.000311526 0.000481358 7 7 -0.000278113 0.000076439 0.000101582 8 7 0.000767656 -0.000577638 -0.000059703 9 7 -0.000304531 -0.000067622 0.000065922 10 6 0.000297166 0.000157669 -0.000297186 11 6 0.000057459 -0.000033550 0.000028937 12 6 -0.000245767 0.000197581 0.000065891 13 6 -0.000152241 -0.000059146 0.000133752 14 6 -0.000033929 -0.000110371 -0.000249940 15 6 0.000191458 0.000234685 -0.000382466 16 6 -0.000068866 0.000070707 -0.000237327 17 6 -0.000070408 -0.000043798 -0.000058609 18 6 -0.000073780 0.000118749 0.000034785 19 6 0.000260172 0.000025849 0.000071877 20 6 0.000149310 -0.000050322 0.000134922 21 6 -0.000387831 0.000170821 0.000301231 22 6 0.000177963 -0.000009560 -0.000021747 23 6 -0.000685738 -0.000076766 -0.000340172 24 6 0.000220937 -0.000072271 0.000068176 25 6 -0.000158444 0.000497377 -0.000441039 26 6 0.000026394 0.000117557 -0.000199000 27 6 -0.000005686 0.000044661 -0.000264833 28 6 -0.000305921 -0.000072638 0.000037038 29 6 -0.000046325 -0.000113226 0.000408639 30 6 -0.000009320 0.000066662 -0.000258522 31 6 0.000447177 0.000100254 -0.000017935 32 1 -0.000029647 -0.000162642 0.000110217 33 1 0.000063107 -0.000048697 0.000018679 34 1 -0.000054757 -0.000094386 -0.000042141 35 1 -0.000030592 0.000035899 0.000146290 36 1 -0.000014236 -0.000019644 -0.000003133 37 1 0.000003414 -0.000009039 -0.000016101 38 1 0.000038529 0.000003148 -0.000138351 39 1 0.000110200 0.000037759 0.000089041 40 1 -0.000028797 0.000005872 -0.000030618 41 1 -0.000069047 0.000009930 0.000011256 42 1 -0.000039900 -0.000070645 0.000040411 43 1 0.000052359 -0.000000034 -0.000038981 44 1 0.000009211 0.000048429 -0.000040278 45 1 -0.000017796 -0.000015686 0.000089294 46 1 -0.000056727 -0.000022523 0.000077685 47 1 0.000075932 0.000025788 -0.000032845 48 1 0.000055056 0.000029552 -0.000050482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767656 RMS 0.000192639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000638298 RMS 0.000111688 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.35D-06 DEPred=-1.50D-05 R= 5.58D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 8.4853D-01 1.1055D-01 Trust test= 5.58D-01 RLast= 3.69D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00330 0.00365 0.00439 0.00588 Eigenvalues --- 0.01015 0.01184 0.01323 0.01455 0.01662 Eigenvalues --- 0.01720 0.01745 0.01783 0.01844 0.02019 Eigenvalues --- 0.02114 0.02121 0.02181 0.02188 0.02208 Eigenvalues --- 0.02224 0.02226 0.02229 0.02229 0.02256 Eigenvalues --- 0.02261 0.02277 0.02285 0.02290 0.02314 Eigenvalues --- 0.02319 0.02332 0.02371 0.02436 0.02524 Eigenvalues --- 0.02574 0.02611 0.03540 0.03962 0.04798 Eigenvalues --- 0.05316 0.05473 0.05676 0.05740 0.05843 Eigenvalues --- 0.06005 0.06482 0.07688 0.09267 0.12643 Eigenvalues --- 0.15417 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16014 0.16097 0.16161 0.16811 Eigenvalues --- 0.17216 0.17726 0.18557 0.22025 0.22223 Eigenvalues --- 0.22405 0.22994 0.23432 0.23631 0.23943 Eigenvalues --- 0.24065 0.24453 0.24836 0.24925 0.24971 Eigenvalues --- 0.24999 0.25000 0.25000 0.25138 0.26374 Eigenvalues --- 0.26774 0.27352 0.29063 0.29644 0.29919 Eigenvalues --- 0.30789 0.31460 0.32925 0.33988 0.34704 Eigenvalues --- 0.34950 0.34972 0.35003 0.35282 0.35441 Eigenvalues --- 0.35855 0.35934 0.35955 0.35991 0.36039 Eigenvalues --- 0.36054 0.36144 0.36244 0.36351 0.36468 Eigenvalues --- 0.36712 0.39326 0.41330 0.42134 0.42893 Eigenvalues --- 0.43514 0.43854 0.45027 0.46118 0.46543 Eigenvalues --- 0.47257 0.47517 0.47975 0.48024 0.48103 Eigenvalues --- 0.48383 0.48837 0.49120 0.49590 0.52765 Eigenvalues --- 0.53193 0.53736 0.55581 0.57343 0.60530 Eigenvalues --- 0.62001 0.66308 1.28723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.38817450D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90976 0.30140 -0.28499 -0.07043 0.14426 Iteration 1 RMS(Cart)= 0.00566786 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00001447 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29275 0.00019 0.00035 0.00029 0.00064 3.29339 R2 3.23129 0.00026 0.00048 0.00022 0.00071 3.23200 R3 2.55418 0.00026 0.00043 0.00009 0.00052 2.55471 R4 2.53395 -0.00047 -0.00061 -0.00019 -0.00080 2.53315 R5 2.65832 0.00010 -0.00086 0.00066 -0.00020 2.65812 R6 1.83603 0.00001 0.00003 -0.00000 0.00002 1.83605 R7 2.55138 0.00031 -0.00044 0.00074 0.00030 2.55168 R8 2.73161 -0.00023 -0.00018 -0.00029 -0.00048 2.73113 R9 2.52956 0.00005 0.00058 -0.00031 0.00028 2.52984 R10 2.44878 -0.00045 -0.00052 -0.00013 -0.00065 2.44814 R11 2.59987 -0.00009 -0.00049 0.00028 -0.00021 2.59966 R12 2.49503 -0.00008 0.00022 -0.00023 -0.00001 2.49501 R13 2.49728 -0.00018 -0.00090 0.00042 -0.00048 2.49680 R14 2.55536 -0.00006 -0.00045 0.00025 -0.00020 2.55516 R15 2.19151 -0.00031 -0.00020 -0.00000 -0.00020 2.19131 R16 2.93412 0.00030 -0.00039 0.00123 0.00084 2.93496 R17 2.91690 -0.00002 -0.00008 0.00012 0.00003 2.91694 R18 2.88426 -0.00004 -0.00009 0.00003 -0.00006 2.88420 R19 2.88341 0.00015 -0.00023 0.00044 0.00022 2.88362 R20 2.83467 0.00011 -0.00030 0.00043 0.00013 2.83481 R21 2.06010 0.00016 0.00027 0.00009 0.00036 2.06046 R22 2.05678 0.00005 0.00009 0.00001 0.00011 2.05689 R23 2.05141 0.00001 0.00015 -0.00016 -0.00001 2.05139 R24 2.62708 -0.00015 -0.00000 -0.00020 -0.00020 2.62688 R25 2.63093 -0.00009 -0.00030 0.00016 -0.00014 2.63079 R26 2.05449 -0.00011 -0.00003 -0.00018 -0.00021 2.05428 R27 2.05739 0.00002 0.00009 -0.00002 0.00007 2.05746 R28 2.05689 0.00001 0.00007 -0.00005 0.00003 2.05692 R29 2.60870 -0.00006 -0.00002 -0.00008 -0.00010 2.60860 R30 2.62341 -0.00001 -0.00005 -0.00004 -0.00009 2.62332 R31 2.04012 0.00002 0.00008 -0.00001 0.00007 2.04019 R32 2.58633 -0.00007 0.00006 -0.00015 -0.00008 2.58625 R33 2.77076 0.00010 -0.00008 0.00024 0.00015 2.77091 R34 2.61359 0.00015 -0.00006 0.00026 0.00020 2.61378 R35 2.03877 -0.00000 -0.00007 0.00005 -0.00001 2.03876 R36 2.61172 -0.00002 -0.00007 0.00009 0.00002 2.61173 R37 2.04006 0.00001 -0.00006 0.00008 0.00002 2.04008 R38 2.03533 0.00007 0.00000 0.00013 0.00013 2.03546 R39 2.03394 0.00000 -0.00012 0.00011 -0.00001 2.03392 R40 2.64403 -0.00013 -0.00034 0.00005 -0.00029 2.64373 R41 2.64297 0.00004 -0.00054 0.00052 -0.00002 2.64294 R42 2.03527 0.00007 -0.00012 0.00020 0.00009 2.03535 R43 2.61032 -0.00010 0.00010 -0.00021 -0.00011 2.61021 R44 2.04186 0.00009 0.00018 0.00003 0.00021 2.04207 R45 2.61178 -0.00005 0.00021 -0.00025 -0.00005 2.61174 R46 2.04035 0.00000 0.00020 -0.00015 0.00005 2.04040 R47 2.64367 0.00000 -0.00043 0.00034 -0.00009 2.64359 R48 2.04118 0.00005 0.00003 0.00006 0.00009 2.04127 R49 2.64178 -0.00012 -0.00024 0.00003 -0.00021 2.64156 R50 2.04138 0.00006 -0.00001 0.00012 0.00011 2.04149 R51 2.69590 0.00011 0.00042 -0.00015 0.00026 2.69616 A1 1.56053 -0.00001 -0.00047 0.00038 -0.00010 1.56044 A2 1.86345 0.00025 -0.00023 0.00126 0.00103 1.86448 A3 2.09307 -0.00005 -0.00030 0.00025 -0.00005 2.09302 A4 1.91299 -0.00007 -0.00021 -0.00002 -0.00023 1.91275 A5 2.26768 0.00012 0.00042 -0.00008 0.00033 2.26801 A6 1.95209 0.00031 0.00024 0.00050 0.00074 1.95283 A7 1.78950 0.00028 -0.00087 0.00161 0.00074 1.79024 A8 1.78983 0.00064 -0.00111 0.00248 0.00137 1.79120 A9 1.87131 0.00019 -0.00115 0.00223 0.00108 1.87239 A10 1.89621 0.00006 -0.00055 0.00117 0.00062 1.89682 A11 1.92890 -0.00008 0.00011 -0.00050 -0.00039 1.92851 A12 1.92148 -0.00017 0.00079 -0.00137 -0.00059 1.92090 A13 1.91314 -0.00002 0.00020 -0.00087 -0.00067 1.91247 A14 1.93181 0.00003 0.00056 -0.00057 -0.00001 1.93180 A15 1.93959 -0.00001 -0.00089 0.00067 -0.00021 1.93938 A16 1.94845 -0.00006 -0.00053 0.00038 -0.00014 1.94830 A17 1.85352 0.00004 0.00051 -0.00025 0.00025 1.85377 A18 1.92334 0.00009 -0.00052 0.00074 0.00022 1.92356 A19 1.91260 -0.00003 0.00105 -0.00088 0.00017 1.91277 A20 1.88406 -0.00004 0.00050 -0.00078 -0.00028 1.88378 A21 1.92792 0.00010 0.00019 0.00043 0.00062 1.92854 A22 1.90139 -0.00003 0.00023 0.00001 0.00023 1.90162 A23 1.88086 0.00004 0.00019 0.00006 0.00025 1.88111 A24 1.89073 -0.00004 -0.00093 0.00035 -0.00057 1.89016 A25 1.95544 -0.00011 0.00007 -0.00065 -0.00058 1.95486 A26 1.90690 0.00004 0.00026 -0.00020 0.00007 1.90696 A27 2.13753 -0.00001 0.00064 -0.00002 0.00062 2.13815 A28 2.11191 -0.00007 -0.00059 -0.00009 -0.00067 2.11123 A29 2.03375 0.00008 -0.00006 0.00011 0.00005 2.03380 A30 1.91814 -0.00017 -0.00094 -0.00013 -0.00107 1.91707 A31 1.92996 0.00004 -0.00008 0.00028 0.00019 1.93015 A32 1.92151 0.00004 0.00033 -0.00009 0.00024 1.92175 A33 1.90096 0.00007 0.00026 0.00010 0.00036 1.90132 A34 1.89804 0.00004 0.00015 -0.00000 0.00015 1.89819 A35 1.89469 -0.00002 0.00030 -0.00016 0.00014 1.89483 A36 1.98752 -0.00014 0.00022 -0.00060 -0.00037 1.98715 A37 2.11641 0.00012 0.00015 0.00032 0.00047 2.11688 A38 2.17925 0.00002 -0.00039 0.00028 -0.00010 2.17915 A39 2.07496 -0.00004 0.00023 -0.00014 0.00009 2.07505 A40 2.04820 0.00009 -0.00019 0.00023 0.00004 2.04824 A41 2.15999 -0.00005 -0.00004 -0.00009 -0.00013 2.15986 A42 2.12918 -0.00001 -0.00001 0.00002 0.00001 2.12918 A43 2.06119 -0.00014 -0.00062 -0.00027 -0.00089 2.06030 A44 2.09280 0.00015 0.00063 0.00026 0.00088 2.09368 A45 2.00068 -0.00006 -0.00017 -0.00004 -0.00021 2.00047 A46 2.07556 -0.00013 -0.00070 0.00021 -0.00049 2.07508 A47 2.20693 0.00019 0.00087 -0.00017 0.00070 2.20763 A48 2.04335 0.00008 0.00022 0.00010 0.00033 2.04368 A49 2.11336 0.00000 0.00012 -0.00003 0.00009 2.11345 A50 2.12647 -0.00008 -0.00035 -0.00007 -0.00042 2.12605 A51 2.06655 0.00003 0.00027 -0.00006 0.00021 2.06677 A52 2.12187 0.00005 0.00020 0.00010 0.00030 2.12218 A53 2.09476 -0.00008 -0.00048 -0.00004 -0.00052 2.09424 A54 1.92693 -0.00033 0.00084 -0.00149 -0.00065 1.92628 A55 2.14090 0.00015 -0.00011 0.00026 0.00015 2.14105 A56 2.21533 0.00018 -0.00073 0.00123 0.00050 2.21584 A57 1.92394 -0.00010 0.00018 -0.00024 -0.00006 1.92387 A58 2.10761 0.00011 0.00010 0.00029 0.00038 2.10800 A59 2.25163 -0.00001 -0.00028 -0.00004 -0.00032 2.25131 A60 2.06700 0.00004 0.00012 0.00006 0.00018 2.06718 A61 2.08265 0.00008 0.00028 0.00002 0.00029 2.08294 A62 2.13354 -0.00013 -0.00039 -0.00008 -0.00047 2.13307 A63 2.12364 0.00012 0.00077 -0.00031 0.00045 2.12409 A64 2.08443 -0.00013 -0.00066 0.00017 -0.00049 2.08394 A65 2.07511 0.00000 -0.00011 0.00014 0.00004 2.07515 A66 2.00531 -0.00052 0.00134 -0.00257 -0.00123 2.00408 A67 2.12247 0.00025 -0.00050 0.00111 0.00061 2.12308 A68 2.15539 0.00028 -0.00084 0.00146 0.00062 2.15601 A69 2.10838 -0.00000 0.00012 -0.00015 -0.00003 2.10836 A70 2.09924 -0.00001 -0.00026 0.00012 -0.00014 2.09910 A71 2.07553 0.00002 0.00013 0.00003 0.00016 2.07569 A72 2.10913 -0.00008 -0.00029 -0.00001 -0.00030 2.10883 A73 2.07398 -0.00006 -0.00065 0.00015 -0.00050 2.07347 A74 2.10007 0.00014 0.00094 -0.00014 0.00081 2.10088 A75 2.08992 0.00009 0.00034 -0.00003 0.00031 2.09023 A76 2.09953 0.00003 0.00047 -0.00015 0.00032 2.09984 A77 2.09373 -0.00012 -0.00081 0.00018 -0.00063 2.09311 A78 2.08918 0.00013 0.00071 -0.00018 0.00053 2.08971 A79 2.10082 -0.00001 0.00008 0.00001 0.00009 2.10091 A80 2.09318 -0.00012 -0.00079 0.00017 -0.00062 2.09257 A81 2.09463 -0.00014 -0.00078 0.00023 -0.00055 2.09408 A82 2.09404 0.00001 0.00018 -0.00005 0.00013 2.09417 A83 2.09451 0.00013 0.00060 -0.00018 0.00042 2.09493 A84 3.14013 0.00015 0.00372 -0.00421 -0.00048 3.13964 A85 3.14171 0.00001 -0.00032 0.00074 0.00041 3.14212 D1 0.00450 0.00003 -0.00025 0.00081 0.00056 0.00506 D2 -3.13308 0.00004 0.00155 0.00002 0.00157 -3.13151 D3 -0.00479 -0.00001 0.00003 0.00002 0.00005 -0.00474 D4 3.13366 -0.00001 -0.00017 -0.00003 -0.00020 3.13346 D5 -2.88821 0.00000 0.00328 -0.00294 0.00034 -2.88787 D6 -0.81203 -0.00006 0.00327 -0.00269 0.00058 -0.81145 D7 1.31067 -0.00004 0.00368 -0.00295 0.00072 1.31139 D8 3.02304 0.00004 -0.00031 0.00064 0.00033 3.02337 D9 0.01456 0.00002 0.00034 -0.00037 -0.00003 0.01453 D10 -1.01416 -0.00000 0.00178 -0.00233 -0.00054 -1.01470 D11 1.06066 -0.00001 0.00090 -0.00164 -0.00073 1.05993 D12 3.12768 0.00004 0.00145 -0.00183 -0.00038 3.12730 D13 1.96367 0.00000 0.00092 -0.00108 -0.00016 1.96351 D14 -2.24470 -0.00001 0.00004 -0.00039 -0.00035 -2.24504 D15 -0.17768 0.00004 0.00059 -0.00058 0.00001 -0.17767 D16 -0.02095 -0.00002 -0.00027 0.00025 -0.00002 -0.02097 D17 3.12788 -0.00002 -0.00096 0.00007 -0.00089 3.12699 D18 -3.01198 -0.00002 0.00054 -0.00092 -0.00038 -3.01236 D19 0.13685 -0.00003 -0.00016 -0.00109 -0.00125 0.13560 D20 -0.00283 -0.00005 0.00039 -0.00139 -0.00100 -0.00383 D21 3.13458 -0.00005 -0.00148 -0.00057 -0.00205 3.13253 D22 -0.00102 0.00004 -0.00037 0.00143 0.00106 0.00004 D23 -3.13723 0.00003 -0.00007 0.00102 0.00096 -3.13627 D24 -0.00390 -0.00001 -0.00033 0.00041 0.00008 -0.00382 D25 3.13250 -0.00002 -0.00024 -0.00003 -0.00027 3.13223 D26 0.01712 0.00002 0.00005 0.00003 0.00008 0.01720 D27 -3.13210 0.00002 0.00078 0.00021 0.00099 -3.13110 D28 -0.00810 -0.00001 0.00019 -0.00029 -0.00010 -0.00820 D29 3.13880 0.00000 0.00009 0.00017 0.00026 3.13906 D30 -0.92426 0.00002 0.00388 -0.00163 0.00225 -0.92201 D31 1.23076 0.00009 0.00218 0.00010 0.00228 1.23304 D32 -3.00311 0.00003 0.00280 -0.00079 0.00202 -3.00109 D33 -2.98407 -0.00007 0.00478 -0.00357 0.00121 -2.98285 D34 -0.82905 0.00000 0.00308 -0.00184 0.00124 -0.82781 D35 1.22027 -0.00006 0.00370 -0.00273 0.00097 1.22124 D36 1.17013 0.00002 0.00345 -0.00140 0.00204 1.17217 D37 -2.95804 0.00009 0.00175 0.00032 0.00207 -2.95597 D38 -0.90872 0.00003 0.00237 -0.00056 0.00181 -0.90691 D39 1.29097 -0.00013 -0.00118 -0.00288 -0.00406 1.28691 D40 -0.79032 -0.00013 -0.00100 -0.00335 -0.00436 -0.79467 D41 -2.89507 -0.00008 -0.00076 -0.00294 -0.00370 -2.89877 D42 -2.94784 0.00004 -0.00245 -0.00028 -0.00273 -2.95057 D43 1.25406 0.00004 -0.00227 -0.00075 -0.00303 1.25104 D44 -0.85069 0.00009 -0.00203 -0.00034 -0.00237 -0.85306 D45 -0.82996 -0.00008 -0.00131 -0.00266 -0.00397 -0.83392 D46 -2.91124 -0.00008 -0.00113 -0.00313 -0.00426 -2.91551 D47 1.26719 -0.00003 -0.00089 -0.00272 -0.00361 1.26358 D48 -3.04132 0.00008 0.00211 0.00527 0.00738 -3.03394 D49 0.09913 0.00008 0.00260 0.00527 0.00787 0.10700 D50 1.18301 -0.00009 0.00333 0.00337 0.00670 1.18972 D51 -1.95972 -0.00009 0.00383 0.00336 0.00719 -1.95253 D52 -0.93979 0.00012 0.00185 0.00604 0.00789 -0.93189 D53 2.20067 0.00012 0.00235 0.00603 0.00838 2.20904 D54 1.12654 -0.00001 -0.00117 0.00190 0.00073 1.12728 D55 -0.97271 -0.00001 -0.00083 0.00168 0.00085 -0.97186 D56 -3.06634 -0.00003 -0.00137 0.00176 0.00039 -3.06595 D57 -1.04276 0.00001 0.00051 0.00040 0.00091 -1.04186 D58 3.14116 0.00001 0.00085 0.00017 0.00102 -3.14100 D59 1.04753 -0.00002 0.00031 0.00026 0.00057 1.04810 D60 -3.11354 0.00003 -0.00043 0.00145 0.00102 -3.11253 D61 1.07039 0.00003 -0.00009 0.00122 0.00113 1.07152 D62 -1.02324 -0.00000 -0.00063 0.00131 0.00068 -1.02257 D63 1.86666 -0.00008 -0.00032 -0.00263 -0.00296 1.86370 D64 -1.27046 -0.00007 0.00168 -0.00351 -0.00183 -1.27229 D65 -2.25234 -0.00006 -0.00221 -0.00096 -0.00317 -2.25550 D66 0.89373 -0.00006 -0.00021 -0.00183 -0.00204 0.89169 D67 -0.16416 -0.00007 -0.00094 -0.00207 -0.00301 -0.16717 D68 2.98190 -0.00006 0.00106 -0.00294 -0.00188 2.98002 D69 0.00550 0.00002 0.00018 0.00068 0.00086 0.00636 D70 3.13804 0.00001 0.00031 0.00033 0.00063 3.13868 D71 -3.13500 0.00002 -0.00030 0.00069 0.00039 -3.13461 D72 -0.00246 0.00001 -0.00017 0.00033 0.00017 -0.00229 D73 -3.13961 -0.00002 -0.00024 -0.00062 -0.00086 -3.14046 D74 0.00898 -0.00002 0.00014 -0.00121 -0.00107 0.00791 D75 0.00091 -0.00002 0.00023 -0.00062 -0.00040 0.00051 D76 -3.13369 -0.00002 0.00060 -0.00121 -0.00061 -3.13430 D77 3.13502 -0.00001 0.00006 -0.00016 -0.00010 3.13491 D78 -0.00374 -0.00000 0.00021 -0.00014 0.00008 -0.00366 D79 0.00235 0.00000 -0.00007 0.00019 0.00012 0.00246 D80 -3.13641 0.00001 0.00008 0.00022 0.00030 -3.13611 D81 0.00060 0.00001 -0.00005 0.00039 0.00034 0.00093 D82 -3.14001 -0.00001 -0.00008 -0.00016 -0.00024 -3.14025 D83 3.13507 0.00002 -0.00043 0.00098 0.00055 3.13562 D84 -0.00554 -0.00000 -0.00046 0.00044 -0.00002 -0.00556 D85 0.00437 -0.00002 0.00018 -0.00080 -0.00062 0.00375 D86 -3.13374 -0.00002 0.00039 -0.00074 -0.00035 -3.13409 D87 3.14010 -0.00000 -0.00016 -0.00036 -0.00052 3.13958 D88 0.00199 -0.00001 0.00005 -0.00030 -0.00025 0.00174 D89 -3.02404 -0.00006 0.00001 -0.00155 -0.00154 -3.02558 D90 0.11633 -0.00004 -0.00002 -0.00078 -0.00081 0.11552 D91 0.12364 -0.00007 0.00036 -0.00201 -0.00164 0.12200 D92 -3.01918 -0.00005 0.00033 -0.00124 -0.00091 -3.02009 D93 -3.14152 0.00001 -0.00020 0.00033 0.00013 -3.14139 D94 -0.00067 -0.00001 0.00026 -0.00045 -0.00019 -0.00086 D95 -0.00278 0.00000 -0.00036 0.00030 -0.00005 -0.00283 D96 3.13806 -0.00001 0.00011 -0.00048 -0.00037 3.13769 D97 3.14011 -0.00001 0.00026 -0.00061 -0.00035 3.13976 D98 -0.00073 0.00000 -0.00021 0.00018 -0.00003 -0.00076 D99 -0.00245 0.00000 0.00029 -0.00008 0.00021 -0.00224 D100 3.13990 0.00002 -0.00018 0.00071 0.00053 3.14043 D101 -3.13821 0.00001 0.00006 0.00054 0.00060 -3.13761 D102 0.01193 0.00000 0.00035 0.00019 0.00054 0.01247 D103 0.00461 -0.00001 0.00009 -0.00022 -0.00013 0.00447 D104 -3.12844 -0.00001 0.00039 -0.00057 -0.00019 -3.12863 D105 3.13941 -0.00001 -0.00012 -0.00051 -0.00063 3.13878 D106 -0.00038 -0.00001 -0.00017 -0.00031 -0.00048 -0.00087 D107 -0.00338 0.00001 -0.00016 0.00024 0.00009 -0.00329 D108 3.14002 0.00001 -0.00021 0.00044 0.00023 3.14025 D109 -0.00290 0.00000 0.00003 0.00009 0.00012 -0.00278 D110 -3.13982 -0.00000 0.00011 -0.00018 -0.00006 -3.13988 D111 3.13027 0.00001 -0.00026 0.00044 0.00018 3.13044 D112 -0.00665 0.00000 -0.00018 0.00017 -0.00001 -0.00666 D113 0.00046 -0.00000 0.00010 -0.00013 -0.00003 0.00043 D114 -3.14007 0.00000 -0.00001 0.00009 0.00008 -3.13999 D115 3.14023 -0.00001 0.00015 -0.00033 -0.00018 3.14005 D116 -0.00031 -0.00000 0.00004 -0.00011 -0.00007 -0.00038 D117 -0.00009 -0.00000 -0.00009 0.00002 -0.00007 -0.00016 D118 -3.13944 -0.00001 0.00003 -0.00029 -0.00026 -3.13970 D119 3.13684 0.00001 -0.00017 0.00029 0.00012 3.13697 D120 -0.00251 0.00000 -0.00005 -0.00002 -0.00007 -0.00258 D121 0.00130 -0.00000 0.00003 -0.00000 0.00002 0.00132 D122 3.14065 0.00001 -0.00010 0.00031 0.00021 3.14086 D123 -3.14135 -0.00000 0.00014 -0.00023 -0.00009 -3.14143 D124 -0.00199 0.00000 0.00002 0.00008 0.00010 -0.00189 Item Value Threshold Converged? Maximum Force 0.000638 0.000002 NO RMS Force 0.000112 0.000001 NO Maximum Displacement 0.027502 0.000006 NO RMS Displacement 0.005668 0.000004 NO Predicted change in Energy=-6.279759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747607 -1.592875 2.602159 2 9 0 -3.556733 -0.922791 1.741056 3 9 0 -6.928748 -0.947428 -1.495056 4 8 0 -0.780783 0.298021 -1.220867 5 7 0 -2.169782 1.988131 0.794764 6 7 0 1.559788 -1.045981 0.239303 7 7 0 -1.957520 2.722280 -0.318455 8 7 0 -3.780305 3.462933 0.776723 9 7 0 8.646708 0.816841 -1.733925 10 6 0 -1.501203 -0.192617 -0.116856 11 6 0 -0.867235 -1.553868 0.279675 12 6 0 -1.367689 0.812616 1.046894 13 6 0 -2.967883 -0.399443 -0.484978 14 6 0 -0.783623 -2.491952 -0.920960 15 6 0 0.490170 -1.374081 0.892435 16 6 0 -3.929984 -0.757617 0.452253 17 6 0 -3.407652 -0.234111 -1.795460 18 6 0 2.654463 -0.943630 1.066165 19 6 0 -5.263056 -0.947972 0.148567 20 6 0 -4.736512 -0.415438 -2.153736 21 6 0 -3.264828 2.432648 1.423640 22 6 0 2.398845 -1.203649 2.385281 23 6 0 -5.640457 -0.769648 -1.170101 24 6 0 3.948683 -0.572292 0.485523 25 6 0 -2.948460 3.593974 -0.281162 26 6 0 5.124800 -0.583952 1.243034 27 6 0 4.015082 -0.196460 -0.859982 28 6 0 6.333435 -0.226078 0.678216 29 6 0 5.218816 0.162321 -1.436545 30 6 0 6.386487 0.149977 -0.668173 31 6 0 7.632717 0.518312 -1.257111 32 1 0 -1.522603 -1.986004 1.036387 33 1 0 -0.322926 1.107653 1.125448 34 1 0 -1.691502 0.386711 1.991441 35 1 0 -0.107929 -2.078823 -1.665607 36 1 0 -1.765873 -2.626348 -1.370987 37 1 0 -0.408804 -3.465366 -0.609905 38 1 0 -1.018590 1.235048 -1.317975 39 1 0 -2.679432 0.037368 -2.544844 40 1 0 -5.974873 -1.221077 0.911900 41 1 0 -5.070258 -0.286702 -3.172310 42 1 0 -3.635216 1.986939 2.331573 43 1 0 3.074890 -1.184953 3.222568 44 1 0 -3.066474 4.348188 -1.040963 45 1 0 5.100983 -0.882169 2.281413 46 1 0 3.106635 -0.189221 -1.443498 47 1 0 7.236996 -0.239421 1.270011 48 1 0 5.261425 0.452823 -2.476191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.440478 0.000000 3 F 8.725262 4.673705 0.000000 4 O 4.530672 4.239018 6.278837 0.000000 5 N 4.959984 3.360442 6.042230 2.974653 0.000000 6 N 2.557699 5.333782 8.664465 3.068666 4.839842 7 N 5.870967 4.481697 6.290012 2.841846 1.350291 8 N 7.028186 4.496054 5.875794 4.796266 2.183838 9 N 9.327601 12.807255 15.676878 9.455685 11.169719 10 C 3.796170 2.865344 5.650436 1.406617 2.456361 11 C 2.828987 3.125267 6.345027 2.385077 3.808898 12 C 3.560859 2.878440 6.362754 2.398334 1.445254 13 C 4.975897 2.361327 4.124196 2.410683 2.824043 14 C 3.945297 4.151956 6.362208 2.806047 4.993625 15 C 1.742785 4.159476 7.805286 2.979479 4.288281 16 C 5.215324 1.351892 3.580590 3.719028 3.279445 17 C 6.200925 3.606030 3.605160 2.741124 3.630419 18 C 2.533160 6.247789 9.919567 4.309656 5.651745 19 C 6.524115 2.334137 2.340091 4.849600 4.313539 20 C 7.353941 4.101060 2.350058 4.126385 4.588998 21 C 5.804599 3.383036 5.776505 4.209576 1.338733 22 C 1.710298 5.996900 10.105773 5.036800 5.795650 23 C 7.464248 3.583322 1.340483 4.975834 4.848879 24 C 3.970973 7.617774 11.062636 5.102652 6.639805 25 C 6.991270 4.986033 6.159590 4.055265 2.083911 26 C 4.693077 8.702405 12.365972 6.459458 7.747741 27 C 4.961128 8.038989 10.987934 4.834778 6.764848 28 C 6.063924 9.971482 13.458416 7.381957 8.787548 29 C 6.275632 9.396003 12.198290 6.005008 7.931186 30 C 6.747561 10.287023 13.385944 7.190073 8.872921 31 C 8.170424 11.673456 14.636983 8.416462 10.122231 32 H 2.785686 2.400972 6.059145 3.295795 4.033729 33 H 3.258768 3.867710 7.397789 2.523952 2.072552 34 H 3.200154 2.292721 6.431511 3.340090 2.055562 35 H 4.379716 4.983574 6.916120 2.509963 5.181195 36 H 4.813682 3.974179 5.430418 3.089477 5.113417 37 H 3.893695 4.679868 7.045081 3.830760 5.900404 38 H 5.146266 4.522844 6.302740 0.971598 2.521120 39 H 6.394836 4.478895 4.486487 2.329318 3.901051 40 H 6.941681 2.573689 2.603498 5.816779 4.979102 41 H 8.300490 5.180400 2.589155 4.748644 5.415285 42 H 5.665459 2.970084 5.839601 4.860048 2.123507 43 H 2.442858 6.800149 11.062783 6.067087 6.593123 44 H 7.944544 5.980234 6.570152 4.654095 3.121509 45 H 4.422654 8.674657 12.608743 6.946509 7.956932 46 H 4.889029 7.421589 10.064116 3.924154 6.131171 47 H 6.761555 10.825593 14.450438 8.412972 9.678601 48 H 7.095708 9.871038 12.309494 6.173174 8.263120 6 7 8 9 10 6 N 0.000000 7 N 5.184818 0.000000 8 N 7.009688 2.251783 0.000000 9 N 7.588686 10.866641 12.951285 0.000000 10 C 3.197616 2.957277 4.399527 10.325405 0.000000 11 C 2.479924 4.453304 5.822484 10.009493 1.553112 12 C 3.560437 2.420515 3.594146 10.393320 1.543578 13 C 4.630594 3.285380 4.143654 11.744698 1.526251 14 C 2.988080 5.378593 6.879163 10.026972 2.539379 15 C 1.295498 4.923171 6.453453 8.844604 2.525884 16 C 5.501464 4.073609 4.235650 12.862017 2.557751 17 C 5.429075 3.608972 4.519196 12.100243 2.540469 18 C 1.375678 6.051979 7.804346 6.844469 4.385558 19 C 6.824151 4.961394 4.695660 14.147080 3.846109 20 C 6.765176 4.575623 4.954158 13.446387 3.829589 21 C 6.064688 2.197233 1.321251 12.428424 3.517885 22 C 2.309567 6.457633 7.908624 7.751518 4.742705 23 C 7.342091 5.146153 5.016476 14.386032 4.309955 24 C 2.447820 6.810566 8.723823 5.378389 5.496205 25 C 6.490329 1.320305 1.352131 12.011283 4.057070 26 C 3.732326 7.970488 9.792631 4.819578 6.775423 27 C 2.821096 6.669653 8.765730 4.821048 5.566116 28 C 4.863393 8.855851 10.765976 3.501047 7.874948 29 C 4.202017 7.700864 9.837519 3.502466 6.857566 30 C 5.054784 8.738506 10.790137 2.586336 7.914352 31 C 6.447227 9.884898 11.960951 1.159589 9.232232 32 H 3.319657 4.918606 5.903860 10.906211 2.132291 33 H 2.994663 2.713627 4.197907 9.418859 2.149966 34 H 3.961500 3.295644 3.911749 10.997361 2.194709 35 H 2.734360 5.318495 7.082541 9.221344 2.810270 36 H 4.018783 5.454573 6.763870 10.973108 2.750626 37 H 3.232635 6.385172 7.828862 10.079831 3.485301 38 H 3.778391 2.022990 4.120474 9.683278 1.927130 39 H 5.186145 3.561842 4.896859 11.381854 2.708550 40 H 7.566648 5.762201 5.174394 14.998137 4.704231 41 H 7.494873 5.185326 5.596303 13.836253 4.699235 42 H 6.369009 3.221496 2.148759 12.990114 3.911429 43 H 3.348838 7.289064 8.635896 7.721344 5.751270 44 H 7.220696 2.096515 2.144111 12.253540 4.891110 45 H 4.091101 8.341093 10.001064 5.619763 7.058047 46 H 2.441023 5.948800 8.105402 5.638166 4.795014 47 H 5.826112 9.789485 11.633214 3.482328 8.847695 48 H 4.829331 7.868890 10.069513 3.484768 7.191397 11 12 13 14 15 11 C 0.000000 12 C 2.537582 0.000000 13 C 2.515971 2.525142 0.000000 14 C 1.525948 3.890213 3.056086 0.000000 15 C 1.500115 2.873524 3.847767 2.482053 0.000000 16 C 3.169263 3.063428 1.390083 3.846196 4.484590 17 C 3.535769 3.651858 1.392155 3.570451 4.870044 18 C 3.659688 4.388904 5.857726 4.262207 2.213512 19 C 4.439317 4.368129 2.443375 4.857271 5.816744 20 C 4.710500 4.806362 2.431678 4.632167 6.125059 21 C 4.790555 2.523010 3.428081 5.992096 5.373395 22 C 3.901732 4.476984 6.138966 4.766452 2.429131 23 C 5.049801 5.067067 2.783720 5.159189 6.496459 24 C 4.919241 5.522401 6.986461 5.296981 3.573480 25 C 5.580887 3.463888 3.998662 6.491098 6.154923 26 C 6.145997 6.643891 8.277173 6.575166 4.714554 27 C 5.194073 5.799020 6.995973 5.319829 4.108864 28 C 7.332906 7.779596 9.375371 7.638329 5.958821 29 C 6.552155 7.069116 8.260938 6.583333 5.490426 30 C 7.511191 7.969177 9.372281 7.645532 6.286876 31 C 8.882839 9.295287 10.668233 8.944802 7.695303 32 H 1.090349 2.802924 2.630696 2.152506 2.108655 33 H 2.845223 1.088461 3.443923 4.166195 2.621912 34 H 2.715769 1.085551 2.894795 4.194404 3.011295 35 H 2.153194 4.159937 3.520446 1.087078 2.719919 36 H 2.163896 4.222697 2.681221 1.088761 3.432343 37 H 2.157623 4.686744 3.995544 1.088475 2.727389 38 H 3.217677 2.427535 2.676787 3.755444 3.737623 39 H 3.714027 3.901571 2.125337 3.553667 4.883999 40 H 5.157365 5.037884 3.415895 5.650095 6.466882 41 H 5.584560 5.720070 3.413861 5.320427 6.973012 42 H 4.940579 2.858516 3.751415 6.226638 5.512385 43 H 4.933261 5.334824 7.132883 5.810783 3.485121 44 H 6.435448 4.443567 4.781092 7.212026 7.009430 45 H 6.330700 6.800004 8.543567 6.890224 4.840541 46 H 4.541281 5.217787 6.153269 4.550794 3.702211 47 H 8.269649 8.671629 10.355923 8.614208 6.851984 48 H 7.012994 7.515765 8.509571 6.901670 6.119649 16 17 18 19 20 16 C 0.000000 17 C 2.366243 0.000000 18 C 6.615621 6.741035 0.000000 19 C 1.380413 2.780533 7.970515 0.000000 20 C 2.749318 1.388204 8.079187 2.421041 0.000000 21 C 3.400561 4.182656 6.823859 4.128840 4.803651 22 C 6.632467 7.220388 1.368583 7.985799 8.493366 23 C 2.357519 2.379767 8.592837 1.383155 1.382070 24 C 7.880917 7.709274 1.466302 9.225552 9.078706 25 C 4.520799 4.142244 7.334705 5.115789 4.772739 26 C 9.090908 9.064082 2.502642 10.451695 10.431295 27 C 8.072233 7.481545 2.473781 9.363001 8.849415 28 C 10.279658 10.050269 3.768318 11.631004 11.428015 29 C 9.386927 8.643028 3.750012 10.659033 9.997836 30 C 10.416749 9.866278 4.258157 11.729638 11.235999 31 C 11.757806 11.079067 5.684884 13.054765 12.436786 32 H 2.765073 3.826473 4.305266 3.982050 4.792992 33 H 4.116223 4.455061 3.616092 5.439189 5.705488 34 H 2.947777 4.203714 4.638249 4.234803 5.205576 35 H 4.564978 3.782591 4.047475 5.580805 4.942560 36 H 3.391126 2.932305 5.320773 4.166087 3.784906 37 H 4.567143 4.565045 4.307200 5.520536 5.514937 38 H 3.947232 2.845003 4.891020 4.993177 4.152776 39 H 3.343422 1.079621 6.515534 3.860113 2.142330 40 H 2.146541 3.859342 8.635173 1.078863 3.403045 41 H 3.828765 2.159338 8.835584 3.391560 1.079562 42 H 3.339359 4.692254 7.053337 4.003633 5.205983 43 H 7.544900 8.252760 2.210219 8.889712 9.513926 44 H 5.389303 4.656515 8.072946 5.855704 5.169083 45 H 9.215189 9.457153 2.732410 10.581430 10.801143 46 H 7.309648 6.523942 2.659324 8.553485 7.878487 47 H 11.208867 11.077259 4.640805 12.570242 12.454634 48 H 9.722292 8.722853 4.614609 10.936923 10.040747 21 22 23 24 25 21 C 0.000000 22 C 6.798868 0.000000 23 C 4.756659 8.801106 0.000000 24 C 7.870481 2.531737 9.733018 0.000000 25 C 2.086891 7.662949 5.203676 8.094206 0.000000 26 C 8.917306 3.019865 11.033968 1.399004 9.217146 27 C 8.069958 3.762764 9.677507 1.398586 7.949424 28 C 9.987549 4.398945 12.127895 2.417444 10.082995 29 C 9.236193 4.942112 10.902448 2.418106 8.933955 30 C 10.135785 5.201651 12.072490 2.792056 9.957516 31 C 11.384533 6.604968 13.335800 4.218803 11.062256 32 H 4.765480 4.220113 4.827508 5.677764 5.908058 33 H 3.240265 3.786467 6.088509 4.634475 3.879919 34 H 2.642653 4.406279 5.189100 5.916009 4.126888 35 H 6.313701 4.843505 5.706867 4.832504 6.493530 36 H 5.970782 5.786060 4.301173 6.349954 6.424845 37 H 6.861395 4.687152 5.911929 5.343925 7.509474 38 H 3.741161 5.598233 5.040072 5.585059 3.219303 39 H 4.672143 7.185760 3.362865 7.313461 4.224461 40 H 4.577765 8.502370 2.156468 9.953877 5.810962 41 H 5.637127 9.354951 2.137102 9.736662 5.283976 42 H 1.077120 6.825880 4.886868 8.214201 3.143338 43 H 7.517659 1.076306 9.768587 2.937735 8.449557 44 H 3.127763 8.510685 5.730122 8.703661 1.077063 45 H 9.039390 2.723176 11.282913 2.156163 9.560135 46 H 7.462588 4.023629 8.770590 2.139372 7.233793 47 H 10.837520 5.057793 13.117319 3.396944 10.992933 48 H 9.582556 5.879811 11.047684 3.397926 9.060199 26 27 28 29 30 26 C 0.000000 27 C 2.409212 0.000000 28 C 1.381265 2.782389 0.000000 29 C 2.783147 1.382072 2.421867 0.000000 30 C 2.404832 2.404240 1.398927 1.397856 0.000000 31 C 3.708822 3.708894 2.446986 2.446599 1.426748 32 H 6.796795 6.120837 8.058720 7.495160 8.367893 33 H 5.705530 4.945802 6.803381 6.178055 7.010737 34 H 6.925625 6.405920 8.154734 7.717120 8.507849 35 H 6.170598 4.603427 7.100517 5.783546 6.938289 36 H 7.647605 6.291655 8.692486 7.521094 8.640769 37 H 6.508203 5.506274 7.590127 6.746373 7.697407 38 H 6.899911 5.253268 7.757057 6.330090 7.512308 39 H 8.697131 6.907239 9.575452 7.976607 9.258804 40 H 11.122873 10.197480 12.350671 11.520749 12.537130 41 H 11.114082 9.375415 12.036380 10.444115 11.735347 42 H 9.194144 8.572067 10.344324 9.793969 10.621085 43 H 2.912368 4.304451 4.243971 5.302725 5.280774 44 H 9.830546 8.416354 10.594234 9.291072 10.349996 45 H 1.080616 3.393780 2.125943 3.863684 3.379039 46 H 3.383232 1.079731 3.862029 2.141247 3.387272 47 H 2.140280 3.862570 1.080195 3.399984 2.152105 48 H 3.863445 2.141744 3.400058 1.080311 2.150909 31 32 33 34 35 31 C 0.000000 32 H 9.764816 0.000000 33 H 8.325633 3.319318 0.000000 34 H 9.874790 2.563285 1.772767 0.000000 35 H 8.174936 3.051342 4.241443 4.686209 0.000000 36 H 9.911375 2.502932 4.717737 4.515526 1.770696 37 H 8.997479 2.477769 4.891965 4.821909 1.768483 38 H 8.681159 4.021471 2.543717 3.482058 3.454257 39 H 10.403364 4.272880 4.491066 4.655741 3.444409 40 H 13.888722 4.519216 6.116624 4.700814 6.465315 41 H 12.871737 5.760782 6.553786 6.207560 5.486944 42 H 11.916453 4.682405 3.633063 2.540560 6.704448 43 H 6.613806 5.153447 4.604249 5.167620 5.901152 44 H 11.366063 6.842580 4.766703 5.174875 7.102791 45 H 4.570796 6.829380 5.891896 6.916068 6.644073 46 H 4.584841 5.550505 4.476969 5.928965 3.735418 47 H 2.667790 8.935083 7.680359 8.979453 8.120909 48 H 2.667109 8.019297 6.677243 8.264823 5.991347 36 37 38 39 40 36 H 0.000000 37 H 1.767719 0.000000 38 H 3.933398 4.792399 0.000000 39 H 3.050887 4.600965 2.387057 0.000000 40 H 4.990194 6.191433 5.964029 4.938896 0.000000 41 H 4.431441 6.196690 4.708534 2.492947 4.286276 42 H 6.203693 6.984959 4.553161 5.337957 4.216732 43 H 6.827250 5.658998 6.574915 8.238284 9.340165 44 H 7.102438 8.264420 3.736604 4.581989 6.579450 45 H 7.970940 6.737238 7.408601 9.201802 11.165348 46 H 5.448503 4.877122 4.365979 5.894308 9.438560 47 H 9.681112 8.508764 8.776470 10.628512 13.253126 48 H 7.751496 7.140499 6.433655 7.952014 11.854766 41 42 43 44 45 41 H 0.000000 42 H 6.125481 0.000000 43 H 10.394458 7.475313 0.000000 44 H 5.480875 4.156075 9.301059 0.000000 45 H 11.556462 9.195405 2.254441 10.251935 0.000000 46 H 8.358221 8.027415 4.771233 7.671857 4.281655 47 H 13.084531 11.148479 4.693574 11.512960 2.449206 48 H 10.381481 10.228310 6.319739 9.305249 4.943960 46 47 48 46 H 0.000000 47 H 4.942220 0.000000 48 H 2.474226 4.291400 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2894913 0.0623309 0.0603719 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.3700082243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.3301839294 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000303 0.000787 0.000555 Rot= 1.000000 -0.000047 -0.000029 0.000032 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2601 2154. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55911402 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000043762 0.000008006 0.000100675 2 9 0.000048301 -0.000134822 0.000041598 3 9 0.000169566 0.000023928 0.000051537 4 8 -0.000000223 0.000007617 0.000051723 5 7 0.000080826 -0.000150970 -0.000040225 6 7 -0.000129913 -0.000091877 0.000153022 7 7 -0.000081004 -0.000003456 -0.000019776 8 7 0.000217837 -0.000171810 0.000040420 9 7 -0.000102436 0.000012771 -0.000044127 10 6 0.000070368 0.000198676 -0.000133552 11 6 0.000025920 -0.000027120 0.000026171 12 6 0.000041233 0.000083319 0.000039935 13 6 -0.000098558 0.000019035 0.000119936 14 6 -0.000030627 -0.000042475 -0.000124245 15 6 0.000070975 0.000106304 -0.000158931 16 6 -0.000049225 0.000031951 -0.000092786 17 6 -0.000053470 -0.000049741 -0.000087432 18 6 -0.000028290 0.000017931 0.000033992 19 6 0.000137156 0.000016005 0.000064256 20 6 0.000060954 -0.000018483 0.000040481 21 6 -0.000179186 0.000079090 0.000101203 22 6 0.000062102 -0.000007467 -0.000034216 23 6 -0.000269903 -0.000026855 -0.000152989 24 6 0.000082978 -0.000044906 0.000056572 25 6 -0.000029317 0.000115917 -0.000055040 26 6 0.000040503 0.000052211 -0.000033741 27 6 0.000023629 0.000025448 -0.000197373 28 6 -0.000085852 -0.000044838 0.000082781 29 6 -0.000058351 -0.000036575 0.000122444 30 6 -0.000037163 0.000063915 -0.000199367 31 6 0.000140725 -0.000031360 0.000140209 32 1 -0.000089269 -0.000052615 0.000064343 33 1 0.000012162 0.000018416 0.000021504 34 1 0.000018888 -0.000006956 -0.000055922 35 1 -0.000006104 0.000002518 0.000038386 36 1 0.000024333 -0.000005957 0.000013537 37 1 -0.000001867 0.000011499 -0.000009016 38 1 -0.000007198 0.000006868 -0.000014584 39 1 0.000032001 0.000027719 0.000046636 40 1 -0.000019151 -0.000000703 -0.000004505 41 1 -0.000026803 0.000008450 -0.000007816 42 1 -0.000012155 -0.000006606 0.000000099 43 1 0.000024658 -0.000015582 -0.000004620 44 1 0.000008398 0.000000986 -0.000006359 45 1 0.000004770 0.000011424 0.000023838 46 1 0.000015022 0.000002169 0.000027550 47 1 0.000021025 0.000004698 0.000004535 48 1 0.000005494 0.000014304 -0.000030760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269903 RMS 0.000076436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189874 RMS 0.000045194 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.34D-06 DEPred=-6.28D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 8.4853D-01 7.3146D-02 Trust test= 1.01D+00 RLast= 2.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00225 0.00345 0.00381 0.00429 0.00891 Eigenvalues --- 0.01026 0.01171 0.01319 0.01509 0.01643 Eigenvalues --- 0.01723 0.01744 0.01790 0.01840 0.02020 Eigenvalues --- 0.02114 0.02121 0.02182 0.02189 0.02210 Eigenvalues --- 0.02220 0.02224 0.02228 0.02239 0.02256 Eigenvalues --- 0.02261 0.02281 0.02286 0.02313 0.02319 Eigenvalues --- 0.02327 0.02334 0.02404 0.02520 0.02563 Eigenvalues --- 0.02606 0.02638 0.03729 0.03963 0.04830 Eigenvalues --- 0.05319 0.05468 0.05598 0.05725 0.05746 Eigenvalues --- 0.06060 0.06673 0.07773 0.09206 0.12654 Eigenvalues --- 0.14646 0.15863 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16037 0.16156 0.16794 Eigenvalues --- 0.17223 0.18542 0.19189 0.21828 0.22165 Eigenvalues --- 0.22379 0.22407 0.23264 0.23647 0.23908 Eigenvalues --- 0.24032 0.24358 0.24588 0.24890 0.24942 Eigenvalues --- 0.24992 0.25000 0.25000 0.25186 0.26529 Eigenvalues --- 0.26729 0.27382 0.29005 0.29465 0.29927 Eigenvalues --- 0.30160 0.31196 0.32633 0.33271 0.34663 Eigenvalues --- 0.34938 0.34973 0.35061 0.35216 0.35502 Eigenvalues --- 0.35811 0.35926 0.35937 0.36008 0.36036 Eigenvalues --- 0.36068 0.36144 0.36243 0.36350 0.36431 Eigenvalues --- 0.36501 0.39514 0.41369 0.42149 0.42884 Eigenvalues --- 0.43421 0.43902 0.45339 0.45978 0.46599 Eigenvalues --- 0.47299 0.47478 0.47839 0.47992 0.48144 Eigenvalues --- 0.48403 0.48816 0.49310 0.50197 0.52181 Eigenvalues --- 0.53114 0.53444 0.55774 0.56730 0.60220 Eigenvalues --- 0.62004 0.65586 1.28273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.55140660D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12390 0.74497 -0.47407 -0.34055 -0.13777 RFO-DIIS coefs: 0.08353 Iteration 1 RMS(Cart)= 0.01547064 RMS(Int)= 0.00005066 Iteration 2 RMS(Cart)= 0.00009276 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29339 0.00010 -0.00103 0.00081 -0.00022 3.29317 R2 3.23200 0.00009 -0.00009 0.00048 0.00040 3.23239 R3 2.55471 0.00007 -0.00035 0.00035 -0.00000 2.55471 R4 2.53315 -0.00018 0.00045 -0.00061 -0.00016 2.53299 R5 2.65812 -0.00003 -0.00038 0.00046 0.00008 2.65820 R6 1.83605 0.00001 0.00023 -0.00006 0.00017 1.83623 R7 2.55168 0.00006 -0.00050 0.00075 0.00025 2.55193 R8 2.73113 -0.00010 0.00103 -0.00075 0.00027 2.73141 R9 2.52984 0.00008 0.00000 -0.00005 -0.00005 2.52979 R10 2.44814 -0.00017 0.00022 -0.00044 -0.00022 2.44791 R11 2.59966 -0.00001 -0.00063 0.00030 -0.00034 2.59932 R12 2.49501 -0.00003 0.00025 -0.00025 0.00001 2.49502 R13 2.49680 -0.00012 -0.00028 0.00013 -0.00015 2.49665 R14 2.55516 -0.00001 -0.00063 0.00028 -0.00035 2.55480 R15 2.19131 -0.00007 -0.00015 -0.00004 -0.00019 2.19112 R16 2.93496 0.00007 -0.00156 0.00156 -0.00000 2.93495 R17 2.91694 -0.00002 0.00017 -0.00002 0.00015 2.91709 R18 2.88420 0.00008 -0.00044 0.00027 -0.00017 2.88403 R19 2.88362 0.00008 -0.00060 0.00065 0.00006 2.88368 R20 2.83481 0.00003 -0.00038 0.00047 0.00009 2.83490 R21 2.06046 0.00012 -0.00012 0.00037 0.00025 2.06071 R22 2.05689 0.00002 0.00003 0.00006 0.00008 2.05698 R23 2.05139 -0.00005 0.00038 -0.00029 0.00009 2.05148 R24 2.62688 -0.00005 0.00059 -0.00042 0.00018 2.62705 R25 2.63079 0.00004 -0.00088 0.00037 -0.00051 2.63028 R26 2.05428 -0.00003 -0.00003 -0.00020 -0.00023 2.05405 R27 2.05746 -0.00003 0.00020 -0.00010 0.00010 2.05756 R28 2.05692 -0.00001 0.00012 -0.00008 0.00004 2.05696 R29 2.60860 -0.00004 0.00021 -0.00019 0.00002 2.60863 R30 2.62332 -0.00001 0.00033 -0.00014 0.00018 2.62351 R31 2.04019 -0.00000 0.00012 -0.00003 0.00008 2.04027 R32 2.58625 -0.00003 0.00032 -0.00023 0.00009 2.58634 R33 2.77091 0.00006 -0.00025 0.00035 0.00010 2.77101 R34 2.61378 0.00009 -0.00039 0.00042 0.00004 2.61382 R35 2.03876 0.00001 -0.00013 0.00008 -0.00005 2.03870 R36 2.61173 -0.00000 -0.00045 0.00019 -0.00025 2.61148 R37 2.04008 0.00002 -0.00019 0.00014 -0.00005 2.04002 R38 2.03546 0.00000 -0.00002 0.00012 0.00010 2.03556 R39 2.03392 0.00001 -0.00023 0.00015 -0.00008 2.03385 R40 2.64373 -0.00001 -0.00017 0.00000 -0.00017 2.64357 R41 2.64294 0.00011 -0.00108 0.00077 -0.00031 2.64263 R42 2.03535 0.00001 -0.00014 0.00020 0.00007 2.03542 R43 2.61021 -0.00007 0.00024 -0.00031 -0.00007 2.61014 R44 2.04207 0.00002 0.00010 0.00007 0.00018 2.04225 R45 2.61174 -0.00007 0.00054 -0.00041 0.00014 2.61187 R46 2.04040 -0.00003 0.00031 -0.00022 0.00009 2.04049 R47 2.64359 0.00007 -0.00069 0.00047 -0.00021 2.64338 R48 2.04127 0.00002 -0.00006 0.00011 0.00005 2.04133 R49 2.64156 -0.00002 -0.00029 0.00003 -0.00025 2.64131 R50 2.04149 0.00003 -0.00016 0.00020 0.00004 2.04153 R51 2.69616 -0.00001 0.00052 -0.00021 0.00032 2.69648 A1 1.56044 -0.00001 -0.00020 0.00028 0.00008 1.56052 A2 1.86448 0.00002 -0.00043 0.00122 0.00079 1.86528 A3 2.09302 0.00001 0.00053 -0.00003 0.00050 2.09352 A4 1.91275 -0.00001 -0.00032 0.00006 -0.00026 1.91249 A5 2.26801 0.00000 -0.00031 0.00014 -0.00017 2.26784 A6 1.95283 0.00010 -0.00039 0.00079 0.00039 1.95323 A7 1.79024 0.00003 -0.00106 0.00159 0.00053 1.79078 A8 1.79120 0.00015 -0.00196 0.00277 0.00082 1.79202 A9 1.87239 0.00012 -0.00338 0.00316 -0.00022 1.87217 A10 1.89682 -0.00006 -0.00075 0.00104 0.00029 1.89712 A11 1.92851 -0.00000 0.00034 -0.00027 0.00008 1.92859 A12 1.92090 -0.00007 0.00285 -0.00227 0.00058 1.92147 A13 1.91247 -0.00011 0.00185 -0.00173 0.00012 1.91259 A14 1.93180 0.00012 -0.00097 0.00016 -0.00082 1.93098 A15 1.93938 0.00004 -0.00162 0.00102 -0.00059 1.93879 A16 1.94830 -0.00004 -0.00008 0.00011 0.00004 1.94834 A17 1.85377 -0.00003 0.00172 -0.00089 0.00082 1.85459 A18 1.92356 0.00001 -0.00049 0.00081 0.00032 1.92387 A19 1.91277 -0.00001 0.00031 -0.00056 -0.00025 1.91251 A20 1.88378 0.00001 0.00031 -0.00063 -0.00032 1.88346 A21 1.92854 -0.00002 0.00025 0.00028 0.00052 1.92906 A22 1.90162 0.00000 0.00042 -0.00004 0.00038 1.90200 A23 1.88111 0.00001 -0.00109 0.00046 -0.00063 1.88048 A24 1.89016 0.00001 0.00016 0.00010 0.00026 1.89041 A25 1.95486 -0.00001 -0.00010 -0.00057 -0.00067 1.95420 A26 1.90696 -0.00000 0.00039 -0.00022 0.00016 1.90713 A27 2.13815 0.00004 -0.00013 0.00022 0.00009 2.13824 A28 2.11123 -0.00004 -0.00007 -0.00024 -0.00031 2.11093 A29 2.03380 0.00000 0.00020 0.00002 0.00022 2.03402 A30 1.91707 -0.00003 -0.00005 -0.00044 -0.00049 1.91658 A31 1.93015 0.00001 -0.00048 0.00042 -0.00006 1.93010 A32 1.92175 0.00000 0.00029 -0.00009 0.00020 1.92195 A33 1.90132 0.00002 -0.00006 0.00026 0.00020 1.90152 A34 1.89819 0.00001 -0.00002 0.00002 0.00001 1.89820 A35 1.89483 -0.00000 0.00031 -0.00017 0.00015 1.89498 A36 1.98715 -0.00004 0.00058 -0.00075 -0.00018 1.98697 A37 2.11688 0.00008 -0.00050 0.00064 0.00013 2.11701 A38 2.17915 -0.00003 -0.00009 0.00012 0.00004 2.17919 A39 2.07505 -0.00000 0.00051 -0.00023 0.00027 2.07532 A40 2.04824 0.00001 -0.00017 0.00026 0.00009 2.04832 A41 2.15986 -0.00001 -0.00034 -0.00001 -0.00035 2.15951 A42 2.12918 0.00001 -0.00005 0.00005 -0.00000 2.12918 A43 2.06030 -0.00006 0.00055 -0.00074 -0.00019 2.06011 A44 2.09368 0.00005 -0.00051 0.00069 0.00019 2.09387 A45 2.00047 -0.00002 0.00002 -0.00012 -0.00010 2.00037 A46 2.07508 -0.00002 -0.00047 0.00011 -0.00036 2.07472 A47 2.20763 0.00004 0.00045 0.00001 0.00046 2.20809 A48 2.04368 0.00004 -0.00001 0.00023 0.00022 2.04391 A49 2.11345 -0.00000 0.00000 0.00002 0.00002 2.11347 A50 2.12605 -0.00004 0.00001 -0.00025 -0.00024 2.12581 A51 2.06677 -0.00000 0.00001 0.00002 0.00003 2.06680 A52 2.12218 0.00002 -0.00014 0.00025 0.00011 2.12228 A53 2.09424 -0.00002 0.00013 -0.00026 -0.00014 2.09411 A54 1.92628 -0.00009 0.00143 -0.00173 -0.00030 1.92597 A55 2.14105 0.00005 0.00060 0.00016 0.00076 2.14181 A56 2.21584 0.00004 -0.00203 0.00157 -0.00046 2.21537 A57 1.92387 -0.00003 -0.00000 -0.00020 -0.00020 1.92367 A58 2.10800 0.00003 -0.00024 0.00041 0.00018 2.10817 A59 2.25131 -0.00000 0.00024 -0.00021 0.00002 2.25133 A60 2.06718 0.00001 -0.00021 0.00017 -0.00005 2.06713 A61 2.08294 0.00003 0.00001 0.00015 0.00016 2.08310 A62 2.13307 -0.00005 0.00020 -0.00032 -0.00011 2.13295 A63 2.12409 0.00000 0.00081 -0.00032 0.00049 2.12459 A64 2.08394 -0.00001 -0.00034 0.00005 -0.00029 2.08365 A65 2.07515 0.00001 -0.00047 0.00027 -0.00020 2.07495 A66 2.00408 -0.00009 0.00193 -0.00271 -0.00078 2.00330 A67 2.12308 0.00003 -0.00077 0.00114 0.00037 2.12345 A68 2.15601 0.00006 -0.00116 0.00157 0.00042 2.15643 A69 2.10836 -0.00001 0.00034 -0.00022 0.00011 2.10847 A70 2.09910 0.00001 -0.00021 0.00015 -0.00006 2.09904 A71 2.07569 -0.00000 -0.00013 0.00008 -0.00005 2.07564 A72 2.10883 -0.00003 0.00003 -0.00015 -0.00012 2.10871 A73 2.07347 -0.00000 -0.00037 0.00006 -0.00031 2.07316 A74 2.10088 0.00003 0.00034 0.00009 0.00042 2.10130 A75 2.09023 0.00001 0.00033 -0.00002 0.00031 2.09054 A76 2.09984 0.00000 0.00031 -0.00010 0.00021 2.10005 A77 2.09311 -0.00001 -0.00064 0.00011 -0.00052 2.09258 A78 2.08971 0.00002 0.00062 -0.00012 0.00049 2.09020 A79 2.10091 -0.00000 -0.00004 0.00003 -0.00001 2.10090 A80 2.09257 -0.00001 -0.00058 0.00009 -0.00049 2.09208 A81 2.09408 -0.00001 -0.00085 0.00024 -0.00061 2.09348 A82 2.09417 -0.00005 0.00055 -0.00026 0.00029 2.09446 A83 2.09493 0.00005 0.00029 0.00002 0.00032 2.09525 A84 3.13964 0.00019 -0.00448 0.00510 0.00062 3.14026 A85 3.14212 -0.00002 0.00020 -0.00011 0.00008 3.14220 D1 0.00506 0.00001 -0.00049 0.00100 0.00051 0.00557 D2 -3.13151 0.00000 0.00140 0.00003 0.00143 -3.13008 D3 -0.00474 -0.00000 0.00003 -0.00015 -0.00012 -0.00486 D4 3.13346 0.00001 0.00007 0.00009 0.00016 3.13362 D5 -2.88787 -0.00001 0.00177 -0.00256 -0.00079 -2.88866 D6 -0.81145 -0.00006 0.00286 -0.00293 -0.00007 -0.81152 D7 1.31139 0.00005 0.00138 -0.00223 -0.00085 1.31054 D8 3.02337 0.00003 -0.00122 0.00169 0.00048 3.02385 D9 0.01453 0.00002 -0.00050 0.00048 -0.00002 0.01451 D10 -1.01470 0.00001 0.00674 -0.00286 0.00388 -1.01082 D11 1.05993 0.00001 0.00734 -0.00261 0.00474 1.06467 D12 3.12730 0.00002 0.00742 -0.00263 0.00478 3.13208 D13 1.96351 0.00002 0.00588 -0.00139 0.00449 1.96801 D14 -2.24504 0.00003 0.00648 -0.00113 0.00535 -2.23969 D15 -0.17767 0.00003 0.00656 -0.00115 0.00540 -0.17227 D16 -0.02097 -0.00003 0.00067 -0.00070 -0.00004 -0.02101 D17 3.12699 -0.00000 0.00110 -0.00059 0.00051 3.12750 D18 -3.01236 -0.00004 0.00139 -0.00205 -0.00066 -3.01302 D19 0.13560 -0.00002 0.00183 -0.00194 -0.00011 0.13549 D20 -0.00383 -0.00001 0.00080 -0.00155 -0.00075 -0.00458 D21 3.13253 -0.00000 -0.00116 -0.00054 -0.00170 3.13082 D22 0.00004 0.00000 -0.00079 0.00145 0.00066 0.00070 D23 -3.13627 -0.00000 -0.00194 0.00140 -0.00054 -3.13681 D24 -0.00382 -0.00001 0.00016 -0.00008 0.00008 -0.00374 D25 3.13223 -0.00001 0.00013 -0.00029 -0.00016 3.13207 D26 0.01720 0.00002 -0.00054 0.00063 0.00009 0.01729 D27 -3.13110 -0.00000 -0.00099 0.00050 -0.00049 -3.13159 D28 -0.00820 -0.00000 0.00024 -0.00034 -0.00010 -0.00830 D29 3.13906 -0.00001 0.00026 -0.00013 0.00013 3.13919 D30 -0.92201 -0.00002 -0.00246 0.00071 -0.00175 -0.92376 D31 1.23304 -0.00000 -0.00433 0.00259 -0.00175 1.23129 D32 -3.00109 -0.00002 -0.00298 0.00136 -0.00162 -3.00271 D33 -2.98285 0.00002 -0.00117 -0.00112 -0.00229 -2.98514 D34 -0.82781 0.00004 -0.00304 0.00076 -0.00229 -0.83010 D35 1.22124 0.00002 -0.00169 -0.00047 -0.00216 1.21909 D36 1.17217 -0.00002 -0.00299 0.00128 -0.00171 1.17046 D37 -2.95597 0.00000 -0.00487 0.00316 -0.00171 -2.95768 D38 -0.90691 -0.00001 -0.00352 0.00193 -0.00158 -0.90850 D39 1.28691 0.00000 0.00426 -0.00228 0.00199 1.28889 D40 -0.79467 -0.00000 0.00351 -0.00245 0.00106 -0.79361 D41 -2.89877 -0.00000 0.00298 -0.00188 0.00110 -2.89767 D42 -2.95057 0.00007 0.00137 0.00085 0.00222 -2.94835 D43 1.25104 0.00007 0.00062 0.00068 0.00130 1.25233 D44 -0.85306 0.00007 0.00009 0.00125 0.00134 -0.85172 D45 -0.83392 -0.00003 0.00494 -0.00273 0.00221 -0.83171 D46 -2.91551 -0.00004 0.00418 -0.00290 0.00129 -2.91422 D47 1.26358 -0.00004 0.00366 -0.00233 0.00133 1.26491 D48 -3.03394 -0.00007 -0.00011 -0.00466 -0.00477 -3.03871 D49 0.10700 -0.00003 -0.00269 -0.00241 -0.00510 0.10190 D50 1.18972 -0.00015 0.00269 -0.00731 -0.00462 1.18509 D51 -1.95253 -0.00011 0.00011 -0.00507 -0.00495 -1.95748 D52 -0.93189 -0.00006 -0.00146 -0.00343 -0.00489 -0.93678 D53 2.20904 -0.00003 -0.00404 -0.00118 -0.00522 2.20383 D54 1.12728 0.00001 -0.00358 0.00249 -0.00109 1.12618 D55 -0.97186 -0.00000 -0.00317 0.00218 -0.00099 -0.97285 D56 -3.06595 -0.00000 -0.00344 0.00218 -0.00126 -3.06721 D57 -1.04186 0.00002 -0.00198 0.00103 -0.00095 -1.04280 D58 -3.14100 0.00001 -0.00157 0.00073 -0.00084 3.14135 D59 1.04810 0.00001 -0.00184 0.00073 -0.00112 1.04699 D60 -3.11253 -0.00001 -0.00224 0.00165 -0.00059 -3.11312 D61 1.07152 -0.00001 -0.00184 0.00135 -0.00049 1.07103 D62 -1.02257 -0.00002 -0.00211 0.00135 -0.00076 -1.02333 D63 1.86370 -0.00007 -0.00912 -0.00304 -0.01216 1.85154 D64 -1.27229 -0.00007 -0.00702 -0.00412 -0.01114 -1.28343 D65 -2.25550 -0.00003 -0.01162 -0.00105 -0.01267 -2.26817 D66 0.89169 -0.00004 -0.00952 -0.00213 -0.01165 0.88004 D67 -0.16717 -0.00002 -0.01134 -0.00164 -0.01299 -0.18016 D68 2.98002 -0.00003 -0.00924 -0.00272 -0.01196 2.96806 D69 0.00636 -0.00006 -0.00158 0.00005 -0.00153 0.00483 D70 3.13868 0.00001 -0.00188 0.00139 -0.00049 3.13819 D71 -3.13461 -0.00009 0.00089 -0.00210 -0.00121 -3.13582 D72 -0.00229 -0.00003 0.00059 -0.00076 -0.00017 -0.00246 D73 -3.14046 -0.00001 0.00242 -0.00174 0.00068 -3.13978 D74 0.00791 -0.00003 0.00399 -0.00320 0.00080 0.00870 D75 0.00051 0.00003 -0.00001 0.00038 0.00037 0.00088 D76 -3.13430 0.00000 0.00156 -0.00108 0.00048 -3.13382 D77 3.13491 0.00007 -0.00119 0.00200 0.00080 3.13572 D78 -0.00366 0.00006 -0.00082 0.00157 0.00075 -0.00292 D79 0.00246 0.00001 -0.00090 0.00067 -0.00022 0.00224 D80 -3.13611 -0.00001 -0.00052 0.00025 -0.00028 -3.13639 D81 0.00093 -0.00001 -0.00021 0.00005 -0.00016 0.00077 D82 -3.14025 -0.00002 0.00016 -0.00066 -0.00050 -3.14075 D83 3.13562 0.00001 -0.00181 0.00153 -0.00028 3.13534 D84 -0.00556 0.00001 -0.00144 0.00082 -0.00062 -0.00618 D85 0.00375 0.00000 0.00041 -0.00068 -0.00026 0.00348 D86 -3.13409 -0.00001 0.00037 -0.00095 -0.00058 -3.13467 D87 3.13958 0.00001 0.00165 -0.00061 0.00104 3.14063 D88 0.00174 -0.00001 0.00161 -0.00089 0.00073 0.00247 D89 -3.02558 -0.00005 -0.00462 -0.00234 -0.00696 -3.03254 D90 0.11552 -0.00004 -0.00562 -0.00117 -0.00679 0.10873 D91 0.12200 -0.00006 -0.00591 -0.00241 -0.00832 0.11368 D92 -3.02009 -0.00005 -0.00692 -0.00124 -0.00815 -3.02824 D93 -3.14139 -0.00000 -0.00003 0.00023 0.00021 -3.14118 D94 -0.00086 0.00001 0.00064 -0.00020 0.00045 -0.00041 D95 -0.00283 0.00002 -0.00040 0.00067 0.00026 -0.00257 D96 3.13769 0.00003 0.00027 0.00024 0.00051 3.13820 D97 3.13976 0.00000 0.00056 -0.00058 -0.00002 3.13973 D98 -0.00076 -0.00001 -0.00012 -0.00015 -0.00027 -0.00103 D99 -0.00224 0.00001 0.00019 0.00012 0.00031 -0.00193 D100 3.14043 -0.00000 -0.00049 0.00055 0.00007 3.14050 D101 -3.13761 0.00000 -0.00121 0.00091 -0.00030 -3.13791 D102 0.01247 -0.00001 -0.00113 0.00047 -0.00066 0.01181 D103 0.00447 -0.00001 -0.00021 -0.00026 -0.00047 0.00401 D104 -3.12863 -0.00001 -0.00013 -0.00070 -0.00083 -3.12946 D105 3.13878 -0.00000 0.00109 -0.00087 0.00022 3.13900 D106 -0.00087 -0.00000 0.00060 -0.00056 0.00005 -0.00082 D107 -0.00329 0.00000 0.00011 0.00027 0.00038 -0.00291 D108 3.14025 0.00001 -0.00038 0.00059 0.00021 3.14046 D109 -0.00278 0.00000 0.00013 0.00012 0.00025 -0.00252 D110 -3.13988 -0.00000 0.00018 -0.00022 -0.00004 -3.13992 D111 3.13044 0.00001 0.00005 0.00055 0.00061 3.13105 D112 -0.00666 0.00001 0.00010 0.00021 0.00031 -0.00635 D113 0.00043 -0.00000 0.00006 -0.00015 -0.00008 0.00035 D114 -3.13999 -0.00000 -0.00028 0.00013 -0.00015 -3.14014 D115 3.14005 -0.00000 0.00056 -0.00046 0.00009 3.14014 D116 -0.00038 -0.00000 0.00021 -0.00018 0.00003 -0.00035 D117 -0.00016 0.00000 0.00005 0.00001 0.00006 -0.00010 D118 -3.13970 -0.00000 0.00035 -0.00039 -0.00003 -3.13973 D119 3.13697 0.00001 0.00000 0.00035 0.00035 3.13732 D120 -0.00258 0.00000 0.00031 -0.00005 0.00026 -0.00232 D121 0.00132 -0.00000 -0.00014 0.00000 -0.00014 0.00118 D122 3.14086 0.00000 -0.00045 0.00040 -0.00005 3.14081 D123 -3.14143 -0.00000 0.00020 -0.00028 -0.00007 -3.14151 D124 -0.00189 0.00000 -0.00011 0.00012 0.00002 -0.00188 Item Value Threshold Converged? Maximum Force 0.000190 0.000002 NO RMS Force 0.000045 0.000001 NO Maximum Displacement 0.086977 0.000006 NO RMS Displacement 0.015469 0.000004 NO Predicted change in Energy=-6.059902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746434 -1.570771 2.604649 2 9 0 -3.556634 -0.941564 1.734763 3 9 0 -6.924106 -0.951095 -1.506146 4 8 0 -0.780134 0.308409 -1.215829 5 7 0 -2.181821 1.987688 0.803210 6 7 0 1.563914 -1.045446 0.239091 7 7 0 -1.975513 2.724492 -0.309531 8 7 0 -3.797595 3.456326 0.791253 9 7 0 8.655616 0.786759 -1.743832 10 6 0 -1.501438 -0.187476 -0.114691 11 6 0 -0.864186 -1.548024 0.278968 12 6 0 -1.374290 0.815053 1.052204 13 6 0 -2.966718 -0.397357 -0.486269 14 6 0 -0.778070 -2.482503 -0.924336 15 6 0 0.492548 -1.366258 0.892744 16 6 0 -3.928750 -0.766377 0.446954 17 6 0 -3.405034 -0.223523 -1.795851 18 6 0 2.657036 -0.936713 1.066894 19 6 0 -5.260660 -0.959071 0.139608 20 6 0 -4.732843 -0.406577 -2.157509 21 6 0 -3.276883 2.427138 1.435556 22 6 0 2.398718 -1.185077 2.387780 23 6 0 -5.636937 -0.771477 -1.178116 24 6 0 3.952720 -0.572851 0.484654 25 6 0 -2.969551 3.592499 -0.268725 26 6 0 5.126627 -0.570660 1.245508 27 6 0 4.022619 -0.218253 -0.866256 28 6 0 6.336435 -0.220416 0.678510 29 6 0 5.227764 0.132790 -1.444801 30 6 0 6.393349 0.134179 -0.673417 31 6 0 7.640999 0.494631 -1.264633 32 1 0 -1.518380 -1.984396 1.034453 33 1 0 -0.330968 1.114535 1.133660 34 1 0 -1.698049 0.384413 1.994676 35 1 0 -0.104067 -2.064725 -1.667742 36 1 0 -1.760142 -2.618742 -1.374327 37 1 0 -0.399770 -3.455587 -0.616394 38 1 0 -1.020514 1.244992 -1.311788 39 1 0 -2.676439 0.056023 -2.541961 40 1 0 -5.972662 -1.240973 0.899524 41 1 0 -5.065711 -0.270766 -3.175422 42 1 0 -3.643592 1.979539 2.344118 43 1 0 3.073250 -1.160087 3.226069 44 1 0 -3.092416 4.347489 -1.027036 45 1 0 5.100129 -0.851746 2.288686 46 1 0 3.115684 -0.221533 -1.452246 47 1 0 7.238405 -0.222888 1.272923 48 1 0 5.273224 0.406796 -2.488818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434974 0.000000 3 F 8.724667 4.673698 0.000000 4 O 4.523028 4.239973 6.278457 0.000000 5 N 4.947978 3.367256 6.038115 2.976781 0.000000 6 N 2.557363 5.335526 8.666097 3.073155 4.852697 7 N 5.860950 4.485426 6.279362 2.843900 1.350421 8 N 7.014864 4.504411 5.871837 4.800295 2.183522 9 N 9.328580 12.815099 15.678149 9.462610 11.197308 10 C 3.789623 2.865825 5.650185 1.406658 2.456989 11 C 2.829029 3.120322 6.345517 2.384916 3.809495 12 C 3.549607 2.883438 6.361202 2.398684 1.445399 13 C 4.971738 2.361598 4.124038 2.410708 2.822633 14 C 3.950835 4.143153 6.360619 2.806094 4.993750 15 C 1.742671 4.157551 7.806010 2.978306 4.290596 16 C 5.211530 1.351892 3.580625 3.719381 3.280785 17 C 6.197917 3.606078 3.605157 2.740342 3.625027 18 C 2.533204 6.249461 9.920637 4.309907 5.660052 19 C 6.521946 2.334209 2.340005 4.849621 4.313120 20 C 7.352276 4.101153 2.349980 4.125757 4.583238 21 C 5.791125 3.393514 5.776530 4.213385 1.338708 22 C 1.710507 5.995994 10.106061 5.032058 5.792982 23 C 7.462949 3.583497 1.340400 4.975551 4.845252 24 C 3.971208 7.621621 11.063982 5.105700 6.655106 25 C 6.980271 4.991629 6.149305 4.059040 2.084463 26 C 4.693994 8.704938 12.366749 6.459161 7.755913 27 C 4.960834 8.045716 10.989872 4.844173 6.793259 28 C 6.064782 9.975396 13.459144 7.383342 8.800680 29 C 6.275547 9.403697 12.200267 6.014825 7.962171 30 C 6.748350 10.293625 13.387527 7.196071 8.896599 31 C 8.171429 11.681011 14.638673 8.423334 10.148547 32 H 2.786751 2.394245 6.061702 3.296321 4.033742 33 H 3.245840 3.872181 7.396274 2.524220 2.072981 34 H 3.189092 2.297848 6.430475 3.340013 2.055266 35 H 4.384138 4.975815 6.912251 2.508596 5.181188 36 H 4.818030 3.963174 5.428163 3.090914 5.112600 37 H 3.904027 4.670549 7.044934 3.830360 5.900866 38 H 5.137033 4.527074 6.301822 0.971689 2.524569 39 H 6.391410 4.478871 4.486632 2.327724 3.894374 40 H 6.939918 2.573803 2.603176 5.817013 4.980361 41 H 8.299413 5.180463 2.589007 4.747801 5.408045 42 H 5.651982 2.985250 5.845932 4.864698 2.123967 43 H 2.443133 6.799052 11.062761 6.060983 6.587451 44 H 7.934211 5.984740 6.556400 4.657945 3.122122 45 H 4.423968 8.674932 12.609237 6.942989 7.955868 46 H 4.887964 7.429353 10.066407 3.938798 6.166953 47 H 6.762837 10.828788 14.450959 8.412677 9.687515 48 H 7.095492 9.880440 12.311960 6.186544 8.301468 6 7 8 9 10 6 N 0.000000 7 N 5.200093 0.000000 8 N 7.022580 2.251064 0.000000 9 N 7.588227 10.901052 12.985982 0.000000 10 C 3.202759 2.956732 4.401177 10.332908 0.000000 11 C 2.479888 4.453737 5.823302 10.008474 1.553110 12 C 3.571506 2.421105 3.593999 10.412379 1.543656 13 C 4.633875 3.280192 4.144067 11.749989 1.526161 14 C 2.983887 5.378165 6.879715 10.017688 2.538886 15 C 1.295380 4.926563 6.455458 8.844360 2.525952 16 C 5.503676 4.071066 4.238746 12.867714 2.557815 17 C 5.432034 3.597704 4.515363 12.103002 2.539937 18 C 1.375499 6.062960 7.812620 6.844961 4.387529 19 C 6.825846 4.956062 4.696907 14.151255 3.846008 20 C 6.767643 4.563056 4.948930 13.447900 3.829241 21 C 6.076487 2.197115 1.321173 12.457283 3.520181 22 C 2.309385 6.457099 7.904798 7.752879 4.740126 23 C 7.344099 5.136366 5.013573 14.388370 4.309788 24 C 2.447455 6.829872 8.740461 5.378840 5.500506 25 C 6.505438 1.320308 1.351944 12.049591 4.057991 26 C 3.732454 7.982266 9.801260 4.820011 6.777036 27 C 2.819799 6.704273 8.798046 4.821292 5.575034 28 C 4.863200 8.873398 10.780988 3.501535 7.877976 29 C 4.200896 7.739055 9.874358 3.502465 6.866872 30 C 5.054466 8.768124 10.818377 2.586407 7.921067 31 C 6.447013 9.917752 11.993321 1.159490 9.239686 32 H 3.318851 4.918221 5.903849 10.904512 2.133013 33 H 3.009377 2.716485 4.197467 9.441721 2.150258 34 H 3.970766 3.295805 3.910623 11.015295 2.194343 35 H 2.730770 5.318237 7.083136 9.212427 2.808679 36 H 4.015934 5.452552 6.763683 10.964579 2.750394 37 H 3.224389 6.385179 7.829510 10.063232 3.485101 38 H 3.785578 2.026194 4.126131 9.696605 1.927769 39 H 5.189228 3.549052 4.891766 11.383605 2.707686 40 H 7.567984 5.758813 5.177573 15.002851 4.704288 41 H 7.497397 5.170515 5.588725 13.836280 4.698835 42 H 6.379639 3.221692 2.148490 13.015551 3.915420 43 H 3.348623 7.285633 8.628332 7.723531 5.747558 44 H 7.236590 2.096760 2.144207 12.296701 4.891777 45 H 4.091843 8.342957 9.998565 5.620266 7.056782 46 H 2.438738 5.992091 8.145758 5.638486 4.807082 47 H 5.826255 9.802423 11.643106 3.482626 8.849383 48 H 4.827988 7.916135 10.116237 3.484243 7.203172 11 12 13 14 15 11 C 0.000000 12 C 2.538155 0.000000 13 C 2.516002 2.524414 0.000000 14 C 1.525978 3.890510 3.054492 0.000000 15 C 1.500162 2.875522 3.847983 2.482388 0.000000 16 C 3.167136 3.064721 1.390176 3.840874 4.484023 17 C 3.537667 3.648833 1.391885 3.572600 4.870886 18 C 3.659718 4.395508 5.859167 4.260801 2.213560 19 C 4.437936 4.368549 2.443239 4.852467 5.816564 20 C 4.712306 4.803594 2.431527 4.633618 6.126152 21 C 4.791734 2.523021 3.430362 5.993141 5.375230 22 C 3.901969 4.474358 6.137473 4.769215 2.429289 23 C 5.050274 5.065724 2.783646 5.157577 6.497138 24 C 4.918927 5.534024 6.989429 5.292673 3.573349 25 C 5.581891 3.464668 3.995783 6.491385 6.158280 26 C 6.146484 6.649773 8.278365 6.574862 4.715093 27 C 5.192368 5.820209 7.001950 5.308183 4.107724 28 C 7.332879 7.788910 9.377456 7.635597 5.959016 29 C 6.550448 7.091378 8.267369 6.571201 5.489402 30 C 7.510570 7.986086 9.377016 7.638013 6.286782 31 C 8.882191 9.313745 10.673573 8.936434 7.695293 32 H 1.090482 2.803211 2.632295 2.152446 2.108556 33 H 2.846759 1.088506 3.443423 4.168205 2.624986 34 H 2.715381 1.085599 2.894093 4.193590 3.012942 35 H 2.152774 4.159891 3.517210 1.086954 2.720274 36 H 2.163922 4.222308 2.679371 1.088815 3.432629 37 H 2.157812 4.687459 3.994863 1.088499 2.727457 38 H 3.218055 2.428675 2.677032 3.755412 3.737371 39 H 3.716836 3.897402 2.125014 3.558741 4.884932 40 H 5.155182 5.039403 3.415817 5.643726 6.466427 41 H 5.587219 5.716504 3.413698 5.323818 6.974548 42 H 4.943040 2.859161 3.757510 6.229272 5.514390 43 H 4.933488 5.329867 7.130529 5.814406 3.485246 44 H 6.436437 4.444468 4.777215 7.212180 7.013160 45 H 6.332205 6.798913 8.542885 6.894643 4.841816 46 H 4.538286 5.244678 6.161140 4.533431 3.700029 47 H 8.270182 8.677819 10.357110 8.613807 6.852621 48 H 7.010689 7.542874 8.517835 6.885769 6.118296 16 17 18 19 20 16 C 0.000000 17 C 2.366252 0.000000 18 C 6.617094 6.741858 0.000000 19 C 1.380426 2.780356 7.971843 0.000000 20 C 2.749409 1.388301 8.080107 2.420865 0.000000 21 C 3.405995 4.181438 6.831018 4.132948 4.802070 22 C 6.631665 7.218788 1.368632 7.985702 8.492637 23 C 2.357706 2.379756 8.594031 1.383174 1.381936 24 C 7.883936 7.710984 1.466354 9.227924 9.080070 25 C 4.520184 4.133254 7.345484 5.112016 4.761230 26 C 9.092626 9.064194 2.502953 10.453210 10.431519 27 C 8.077700 7.485600 2.473473 9.366955 8.852169 28 C 10.282301 10.050806 3.768540 11.633084 11.428323 29 C 9.393030 8.647277 3.749812 10.663468 10.000628 30 C 10.421707 9.868948 4.258583 11.733377 11.237753 31 C 11.763451 11.082093 5.685477 13.059018 12.438704 32 H 2.763803 3.830243 4.304974 3.982047 4.796968 33 H 4.117454 4.452226 3.624948 5.439654 5.702812 34 H 2.948862 4.201367 4.644666 4.235378 5.203487 35 H 4.559150 3.781907 4.046522 5.574893 4.941142 36 H 3.383960 2.936056 5.319798 4.159343 3.787347 37 H 4.562484 4.568256 4.303749 5.516555 5.517881 38 H 3.949255 2.841969 4.893091 4.994325 4.150218 39 H 3.343388 1.079665 6.515775 3.859977 2.142568 40 H 2.146540 3.859140 8.636682 1.078836 3.402766 41 H 3.828827 2.159466 8.836377 3.391340 1.079533 42 H 3.349717 4.695715 7.059301 4.013752 5.210054 43 H 7.543640 8.250152 2.210241 8.889360 9.512401 44 H 5.387367 4.645746 8.084771 5.849950 5.154620 45 H 9.215201 9.455999 2.732892 10.581872 10.800656 46 H 7.316275 6.529765 2.658554 8.558102 7.882323 47 H 11.210841 11.077011 4.641221 12.571913 12.454412 48 H 9.729924 8.728669 4.614384 10.942437 10.044536 21 22 23 24 25 21 C 0.000000 22 C 6.794651 0.000000 23 C 4.757339 8.801047 0.000000 24 C 7.884878 2.532120 9.734771 0.000000 25 C 2.087366 7.661630 5.194827 8.113912 0.000000 26 C 8.924230 3.020559 11.034880 1.398914 9.228917 27 C 8.098096 3.763051 9.680409 1.398422 7.985570 28 C 9.999927 4.399749 12.128988 2.417414 10.101335 29 C 9.267660 4.942566 10.905528 2.417946 8.974895 30 C 10.159667 5.202734 12.074880 2.792435 9.989378 31 C 11.411650 6.606289 13.338444 4.219352 11.098307 32 H 4.766009 4.220671 4.830025 5.676942 5.908125 33 H 3.239210 3.783150 6.087253 4.649566 3.881895 34 H 2.641601 4.404695 5.188210 5.926864 4.126926 35 H 6.314590 4.846130 5.703058 4.828666 6.494031 36 H 5.971336 5.788347 4.298886 6.346516 6.423749 37 H 6.862560 4.691675 5.911674 5.335413 7.510004 38 H 3.746541 5.593138 5.039382 5.591495 3.224518 39 H 4.669407 7.183308 3.362941 7.314481 4.214284 40 H 4.583622 8.502825 2.156322 9.956490 5.809125 41 H 5.633801 9.354298 2.136876 9.737531 5.269497 42 H 1.077174 6.821013 4.893633 8.226558 3.143712 43 H 7.509881 1.076265 9.768072 2.938311 8.444887 44 H 3.128280 8.510159 5.718498 8.725187 1.077098 45 H 9.036219 2.723702 11.283162 2.156123 9.560932 46 H 7.497985 4.023464 8.774164 2.139073 7.278575 47 H 10.845292 5.058782 13.118039 3.396994 11.006191 48 H 9.622205 5.880310 11.051600 3.397789 9.111579 26 27 28 29 30 26 C 0.000000 27 C 2.408853 0.000000 28 C 1.381229 2.782095 0.000000 29 C 2.782595 1.382144 2.421230 0.000000 30 C 2.404923 2.404529 1.398815 1.397721 0.000000 31 C 3.709140 3.709391 2.447241 2.446853 1.426917 32 H 6.797008 6.118385 8.058315 7.492640 8.366639 33 H 5.712945 4.972897 6.814948 6.205787 7.031577 34 H 6.931783 6.424499 8.164009 7.736938 8.523618 35 H 6.170852 4.591446 7.098341 5.771239 6.931110 36 H 7.647598 6.281783 8.690263 7.510441 8.634192 37 H 6.506192 5.486372 7.584166 6.725462 7.683498 38 H 6.900992 5.269988 7.761019 6.347887 7.523749 39 H 8.696292 6.910904 9.574955 7.980357 9.260596 40 H 11.124892 10.201449 12.353309 11.525304 12.541268 41 H 11.113879 9.377246 12.035957 10.445743 11.736016 42 H 9.199304 8.596952 10.354467 9.821780 10.641948 43 H 2.913143 4.305285 4.245163 5.303819 5.282440 44 H 9.844049 8.455505 10.614983 9.336146 10.385411 45 H 1.080710 3.393524 2.125958 3.863228 3.379130 46 H 3.382848 1.079780 3.861782 2.141608 3.387654 47 H 2.140398 3.862304 1.080223 3.399295 2.151710 48 H 3.862913 2.141823 3.399379 1.080332 2.150507 31 32 33 34 35 31 C 0.000000 32 H 9.763483 0.000000 33 H 8.347955 3.320115 0.000000 34 H 9.892071 2.562336 1.772946 0.000000 35 H 8.166937 3.050998 4.243469 4.685334 0.000000 36 H 9.903867 2.502612 4.719099 4.513643 1.770765 37 H 8.982116 2.478101 4.894224 4.821702 1.768408 38 H 8.694083 4.022644 2.544151 3.483153 3.452652 39 H 10.405454 4.277283 4.486856 4.652544 3.446582 40 H 13.893439 4.517909 6.118165 4.702505 6.458314 41 H 12.872352 5.765686 6.550193 6.204862 5.487194 42 H 11.940269 4.684499 3.631379 2.540014 6.706663 43 H 6.615801 5.154196 4.597911 5.164021 5.904498 44 H 11.406453 6.842521 4.769296 5.175034 7.103324 45 H 4.571086 6.830861 5.890431 6.915907 6.648932 46 H 4.585473 5.546703 4.511253 5.951510 3.716261 47 H 2.667603 8.935383 7.687881 8.986098 8.121069 48 H 2.666965 8.016055 6.710455 8.288599 5.974767 36 37 38 39 40 36 H 0.000000 37 H 1.767875 0.000000 38 H 3.934387 4.792112 0.000000 39 H 3.058977 4.606781 2.380979 0.000000 40 H 4.981362 6.185438 5.966045 4.938735 0.000000 41 H 4.436634 6.201831 4.704708 2.493328 4.285912 42 H 6.206320 6.987675 4.559139 5.339389 4.228844 43 H 6.830300 5.665308 6.567759 8.234563 9.340658 44 H 7.100981 8.264802 3.741570 4.569980 6.575588 45 H 7.975165 6.743024 7.404188 9.199686 11.166377 46 H 5.433816 4.849347 4.390736 5.900272 9.442887 47 H 9.681007 8.506560 8.777537 10.627101 13.255497 48 H 7.737196 7.113848 6.457485 7.957576 11.860268 41 42 43 44 45 41 H 0.000000 42 H 6.127938 0.000000 43 H 10.392915 7.466663 0.000000 44 H 5.462393 4.156400 9.297189 0.000000 45 H 11.555879 9.190860 2.254329 10.253968 0.000000 46 H 8.361040 8.058841 4.771721 7.719927 4.281328 47 H 13.083629 11.154192 4.694852 11.528401 2.449379 48 H 10.383838 10.263547 6.320992 9.362147 4.943525 46 47 48 46 H 0.000000 47 H 4.942001 0.000000 48 H 2.474723 4.290586 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898748 0.0621891 0.0603501 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3116.0760552034 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3116.0362278928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000299 -0.000958 -0.000461 Rot= 1.000000 0.000222 -0.000019 0.000085 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40494828. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3643 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 434. Iteration 1 A^-1*A deviation from orthogonality is 4.38D-15 for 3322 2782. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55911759 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000086720 -0.000009156 0.000216481 2 9 0.000039789 0.000001384 0.000025815 3 9 0.000103362 0.000016169 0.000025249 4 8 0.000091115 0.000104630 0.000084838 5 7 0.000086499 -0.000059708 -0.000258396 6 7 -0.000218537 0.000037013 -0.000034502 7 7 0.000188221 -0.000188943 -0.000089465 8 7 -0.000161375 0.000005256 0.000187633 9 7 0.000102427 0.000063871 -0.000114772 10 6 -0.000027646 0.000342190 -0.000091889 11 6 0.000031675 -0.000199758 0.000091076 12 6 -0.000004613 0.000072529 0.000005162 13 6 -0.000072340 -0.000070262 0.000285290 14 6 -0.000031968 -0.000038627 -0.000059715 15 6 0.000011569 0.000083714 -0.000192803 16 6 -0.000056197 -0.000024564 -0.000148708 17 6 -0.000187739 -0.000015604 -0.000273300 18 6 0.000066544 -0.000078589 0.000120814 19 6 0.000152171 0.000016854 0.000115754 20 6 0.000143791 0.000029652 -0.000016858 21 6 -0.000204712 0.000166656 0.000059324 22 6 -0.000027472 0.000028891 -0.000109421 23 6 -0.000214117 -0.000033712 -0.000066445 24 6 0.000019749 -0.000032114 0.000123586 25 6 0.000151413 -0.000140320 0.000120809 26 6 0.000064405 -0.000004769 0.000127377 27 6 0.000081182 0.000058496 -0.000311181 28 6 0.000080197 -0.000036509 0.000185079 29 6 -0.000133246 0.000011600 -0.000100732 30 6 -0.000020212 0.000060725 -0.000181019 31 6 -0.000206476 -0.000115018 0.000244772 32 1 -0.000048252 0.000060738 -0.000040582 33 1 -0.000017820 0.000027420 0.000042470 34 1 0.000040567 0.000002134 -0.000048581 35 1 0.000027386 -0.000017489 -0.000048373 36 1 0.000073002 0.000005768 0.000034707 37 1 -0.000014689 0.000035963 -0.000004285 38 1 -0.000064247 -0.000126648 0.000093256 39 1 -0.000032740 0.000017987 0.000041643 40 1 -0.000025421 -0.000008196 0.000021610 41 1 -0.000012817 0.000001027 -0.000038056 42 1 0.000032730 -0.000030011 -0.000046592 43 1 0.000028704 -0.000037301 0.000026494 44 1 0.000013824 -0.000034727 0.000013245 45 1 0.000020390 0.000034191 -0.000031110 46 1 0.000100286 0.000026518 0.000004119 47 1 -0.000019860 -0.000012885 0.000043721 48 1 -0.000035225 0.000003533 -0.000033542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342190 RMS 0.000104860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295373 RMS 0.000074158 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.57D-06 DEPred=-6.06D-06 R= 5.89D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-02 DXNew= 8.4853D-01 1.1591D-01 Trust test= 5.89D-01 RLast= 3.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.00361 0.00426 0.00487 0.00842 Eigenvalues --- 0.01014 0.01177 0.01322 0.01517 0.01688 Eigenvalues --- 0.01727 0.01744 0.01786 0.01840 0.02027 Eigenvalues --- 0.02114 0.02121 0.02182 0.02188 0.02212 Eigenvalues --- 0.02224 0.02227 0.02235 0.02239 0.02257 Eigenvalues --- 0.02261 0.02284 0.02286 0.02313 0.02319 Eigenvalues --- 0.02331 0.02346 0.02441 0.02524 0.02575 Eigenvalues --- 0.02611 0.02715 0.03760 0.03935 0.04826 Eigenvalues --- 0.05327 0.05502 0.05669 0.05748 0.05754 Eigenvalues --- 0.06039 0.06692 0.07728 0.09215 0.12736 Eigenvalues --- 0.15155 0.15851 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16014 0.16041 0.16311 0.16759 Eigenvalues --- 0.17191 0.18206 0.18577 0.22005 0.22316 Eigenvalues --- 0.22397 0.22529 0.23296 0.23649 0.23976 Eigenvalues --- 0.24081 0.24360 0.24656 0.24922 0.24984 Eigenvalues --- 0.24994 0.25000 0.25002 0.25373 0.26295 Eigenvalues --- 0.27461 0.27827 0.28969 0.29421 0.29876 Eigenvalues --- 0.30633 0.32341 0.33136 0.33397 0.34756 Eigenvalues --- 0.34939 0.34974 0.35062 0.35320 0.35459 Eigenvalues --- 0.35812 0.35926 0.35937 0.36003 0.36037 Eigenvalues --- 0.36090 0.36147 0.36226 0.36349 0.36474 Eigenvalues --- 0.36544 0.40252 0.41540 0.42153 0.42885 Eigenvalues --- 0.43453 0.43985 0.45796 0.46200 0.46577 Eigenvalues --- 0.47312 0.47700 0.47958 0.48029 0.48376 Eigenvalues --- 0.48521 0.48816 0.49411 0.50614 0.52608 Eigenvalues --- 0.53269 0.54363 0.55662 0.57483 0.61089 Eigenvalues --- 0.65568 0.66424 1.28637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-4.84738991D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26524 0.15444 -0.26877 0.01726 -0.11952 RFO-DIIS coefs: 0.01577 -0.06443 Iteration 1 RMS(Cart)= 0.01056255 RMS(Int)= 0.00002215 Iteration 2 RMS(Cart)= 0.00004198 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29317 0.00020 -0.00044 0.00058 0.00015 3.29332 R2 3.23239 -0.00003 -0.00001 -0.00003 -0.00005 3.23235 R3 2.55471 0.00004 -0.00022 0.00010 -0.00012 2.55459 R4 2.53299 -0.00011 0.00025 -0.00022 0.00003 2.53301 R5 2.65820 -0.00013 0.00033 -0.00035 -0.00002 2.65818 R6 1.83623 -0.00012 0.00009 -0.00013 -0.00004 1.83619 R7 2.55193 -0.00020 0.00022 -0.00032 -0.00010 2.55183 R8 2.73141 -0.00027 0.00037 -0.00052 -0.00015 2.73126 R9 2.52979 0.00017 -0.00028 0.00032 0.00004 2.52983 R10 2.44791 -0.00006 0.00014 -0.00013 0.00002 2.44793 R11 2.59932 0.00014 -0.00007 0.00019 0.00011 2.59943 R12 2.49502 -0.00001 -0.00005 0.00002 -0.00003 2.49499 R13 2.49665 -0.00015 0.00026 -0.00027 -0.00001 2.49665 R14 2.55480 0.00017 -0.00007 0.00018 0.00011 2.55491 R15 2.19112 0.00015 -0.00004 0.00008 0.00004 2.19116 R16 2.93495 0.00009 -0.00007 0.00023 0.00016 2.93511 R17 2.91709 -0.00013 0.00023 -0.00045 -0.00022 2.91687 R18 2.88403 0.00017 -0.00016 0.00047 0.00032 2.88434 R19 2.88368 0.00007 -0.00001 0.00016 0.00014 2.88382 R20 2.83490 0.00001 0.00012 -0.00005 0.00007 2.83497 R21 2.06071 -0.00002 -0.00001 -0.00004 -0.00005 2.06066 R22 2.05698 -0.00001 0.00001 -0.00001 -0.00000 2.05698 R23 2.05148 -0.00006 0.00004 -0.00012 -0.00008 2.05141 R24 2.62705 -0.00010 0.00021 -0.00019 0.00001 2.62707 R25 2.63028 0.00026 -0.00031 0.00047 0.00016 2.63044 R26 2.05405 0.00004 -0.00012 0.00011 -0.00001 2.05404 R27 2.05756 -0.00008 0.00007 -0.00019 -0.00012 2.05745 R28 2.05696 -0.00004 0.00002 -0.00008 -0.00006 2.05690 R29 2.60863 -0.00008 0.00006 -0.00014 -0.00008 2.60854 R30 2.62351 -0.00007 0.00016 -0.00013 0.00003 2.62354 R31 2.04027 -0.00005 0.00004 -0.00010 -0.00006 2.04021 R32 2.58634 -0.00006 0.00007 -0.00009 -0.00002 2.58632 R33 2.77101 0.00007 0.00004 0.00012 0.00016 2.77116 R34 2.61382 0.00011 -0.00003 0.00017 0.00014 2.61396 R35 2.03870 0.00003 -0.00002 0.00007 0.00005 2.03875 R36 2.61148 0.00009 -0.00017 0.00017 -0.00000 2.61148 R37 2.04002 0.00004 -0.00004 0.00009 0.00005 2.04007 R38 2.03556 -0.00004 0.00005 -0.00009 -0.00004 2.03552 R39 2.03385 0.00004 -0.00003 0.00008 0.00005 2.03389 R40 2.64357 0.00008 0.00002 0.00011 0.00013 2.64370 R41 2.64263 0.00030 -0.00014 0.00047 0.00034 2.64297 R42 2.03542 -0.00003 0.00007 -0.00009 -0.00002 2.03540 R43 2.61014 -0.00008 -0.00003 -0.00011 -0.00013 2.61001 R44 2.04225 -0.00004 0.00004 -0.00008 -0.00004 2.04221 R45 2.61187 -0.00015 0.00009 -0.00024 -0.00015 2.61172 R46 2.04049 -0.00009 0.00002 -0.00017 -0.00015 2.04034 R47 2.64338 0.00019 -0.00007 0.00031 0.00024 2.64362 R48 2.04133 0.00001 0.00000 0.00002 0.00002 2.04135 R49 2.64131 0.00009 -0.00007 0.00013 0.00006 2.64137 R50 2.04153 0.00003 -0.00001 0.00006 0.00006 2.04159 R51 2.69648 -0.00016 0.00009 -0.00028 -0.00019 2.69629 A1 1.56052 -0.00002 0.00020 -0.00015 0.00004 1.56056 A2 1.86528 -0.00022 0.00039 -0.00097 -0.00058 1.86469 A3 2.09352 -0.00025 0.00035 -0.00050 -0.00015 2.09337 A4 1.91249 0.00017 -0.00006 0.00036 0.00030 1.91279 A5 2.26784 0.00008 -0.00022 0.00020 -0.00003 2.26782 A6 1.95323 -0.00001 0.00004 -0.00001 0.00003 1.95326 A7 1.79078 -0.00019 0.00046 -0.00073 -0.00027 1.79051 A8 1.79202 -0.00016 0.00059 -0.00066 -0.00007 1.79195 A9 1.87217 0.00004 -0.00018 0.00004 -0.00014 1.87203 A10 1.89712 -0.00009 0.00018 -0.00044 -0.00025 1.89686 A11 1.92859 0.00007 -0.00025 0.00102 0.00076 1.92936 A12 1.92147 -0.00000 0.00060 -0.00043 0.00017 1.92164 A13 1.91259 -0.00007 0.00024 -0.00020 0.00004 1.91263 A14 1.93098 0.00004 -0.00057 0.00001 -0.00056 1.93042 A15 1.93879 0.00008 -0.00030 0.00024 -0.00006 1.93873 A16 1.94834 -0.00004 0.00030 -0.00039 -0.00009 1.94825 A17 1.85459 -0.00005 0.00056 -0.00054 0.00002 1.85461 A18 1.92387 -0.00004 0.00028 -0.00026 0.00002 1.92389 A19 1.91251 0.00000 -0.00056 0.00039 -0.00017 1.91235 A20 1.88346 0.00006 -0.00029 0.00058 0.00029 1.88375 A21 1.92906 -0.00025 0.00029 -0.00088 -0.00059 1.92847 A22 1.90200 0.00000 -0.00005 -0.00006 -0.00011 1.90189 A23 1.88048 0.00014 -0.00038 0.00044 0.00006 1.88054 A24 1.89041 0.00011 0.00038 0.00035 0.00073 1.89115 A25 1.95420 0.00005 -0.00025 0.00012 -0.00012 1.95407 A26 1.90713 -0.00005 -0.00000 0.00003 0.00003 1.90715 A27 2.13824 -0.00011 -0.00012 -0.00026 -0.00038 2.13786 A28 2.11093 0.00015 -0.00005 0.00044 0.00039 2.11132 A29 2.03402 -0.00004 0.00017 -0.00017 -0.00001 2.03401 A30 1.91658 0.00006 0.00011 0.00026 0.00037 1.91695 A31 1.93010 -0.00001 -0.00009 -0.00001 -0.00010 1.92999 A32 1.92195 -0.00003 0.00003 -0.00017 -0.00014 1.92180 A33 1.90152 -0.00002 -0.00002 0.00003 0.00002 1.90153 A34 1.89820 -0.00002 -0.00004 -0.00006 -0.00010 1.89810 A35 1.89498 0.00000 0.00001 -0.00007 -0.00005 1.89492 A36 1.98697 -0.00002 -0.00008 0.00000 -0.00008 1.98689 A37 2.11701 0.00010 -0.00007 0.00030 0.00023 2.11724 A38 2.17919 -0.00009 0.00015 -0.00030 -0.00014 2.17904 A39 2.07532 -0.00007 0.00016 -0.00019 -0.00003 2.07529 A40 2.04832 0.00001 0.00007 -0.00000 0.00007 2.04839 A41 2.15951 0.00006 -0.00022 0.00019 -0.00003 2.15948 A42 2.12918 0.00000 -0.00000 0.00004 0.00004 2.12923 A43 2.06011 -0.00001 0.00023 -0.00011 0.00012 2.06023 A44 2.09387 0.00000 -0.00023 0.00007 -0.00016 2.09371 A45 2.00037 -0.00000 0.00002 -0.00002 -0.00000 2.00037 A46 2.07472 0.00011 0.00005 0.00027 0.00031 2.07503 A47 2.20809 -0.00011 -0.00006 -0.00025 -0.00031 2.20778 A48 2.04391 0.00001 0.00002 0.00003 0.00005 2.04395 A49 2.11347 -0.00000 -0.00004 0.00002 -0.00002 2.11345 A50 2.12581 -0.00001 0.00003 -0.00005 -0.00003 2.12578 A51 2.06680 -0.00002 -0.00010 0.00001 -0.00008 2.06671 A52 2.12228 0.00001 -0.00005 0.00004 -0.00001 2.12227 A53 2.09411 0.00001 0.00015 -0.00005 0.00009 2.09420 A54 1.92597 -0.00002 -0.00031 0.00015 -0.00016 1.92581 A55 2.14181 -0.00003 0.00053 -0.00032 0.00020 2.14202 A56 2.21537 0.00005 -0.00022 0.00017 -0.00005 2.21533 A57 1.92367 0.00005 -0.00017 0.00018 0.00001 1.92369 A58 2.10817 -0.00003 0.00001 -0.00009 -0.00008 2.10809 A59 2.25133 -0.00002 0.00016 -0.00009 0.00007 2.25140 A60 2.06713 0.00001 -0.00011 0.00006 -0.00004 2.06709 A61 2.08310 0.00001 -0.00003 0.00005 0.00001 2.08311 A62 2.13295 -0.00002 0.00014 -0.00011 0.00003 2.13299 A63 2.12459 -0.00014 0.00006 -0.00038 -0.00032 2.12426 A64 2.08365 0.00010 0.00008 0.00022 0.00030 2.08394 A65 2.07495 0.00004 -0.00014 0.00017 0.00003 2.07498 A66 2.00330 0.00020 -0.00067 0.00087 0.00020 2.00350 A67 2.12345 -0.00012 0.00029 -0.00051 -0.00022 2.12322 A68 2.15643 -0.00008 0.00038 -0.00035 0.00002 2.15645 A69 2.10847 -0.00003 0.00008 -0.00012 -0.00004 2.10843 A70 2.09904 0.00004 0.00002 0.00014 0.00016 2.09921 A71 2.07564 -0.00001 -0.00010 -0.00002 -0.00012 2.07553 A72 2.10871 0.00000 0.00006 0.00001 0.00007 2.10878 A73 2.07316 0.00005 0.00004 0.00020 0.00024 2.07340 A74 2.10130 -0.00006 -0.00010 -0.00021 -0.00030 2.10100 A75 2.09054 -0.00006 0.00007 -0.00016 -0.00009 2.09046 A76 2.10005 -0.00002 -0.00002 -0.00013 -0.00015 2.09990 A77 2.09258 0.00008 -0.00005 0.00029 0.00024 2.09282 A78 2.09020 -0.00009 0.00008 -0.00027 -0.00019 2.09001 A79 2.10090 0.00001 -0.00004 -0.00001 -0.00005 2.10085 A80 2.09208 0.00008 -0.00003 0.00028 0.00025 2.09232 A81 2.09348 0.00013 -0.00014 0.00037 0.00023 2.09371 A82 2.09446 -0.00010 0.00013 -0.00022 -0.00009 2.09437 A83 2.09525 -0.00003 0.00001 -0.00015 -0.00015 2.09510 A84 3.14026 0.00014 0.00050 -0.00072 -0.00022 3.14004 A85 3.14220 -0.00002 0.00017 -0.00069 -0.00052 3.14168 D1 0.00557 -0.00001 0.00011 -0.00022 -0.00011 0.00546 D2 -3.13008 -0.00002 0.00033 -0.00093 -0.00059 -3.13067 D3 -0.00486 -0.00000 0.00014 -0.00022 -0.00008 -0.00494 D4 3.13362 0.00002 0.00017 0.00066 0.00083 3.13445 D5 -2.88866 -0.00001 -0.00200 0.00112 -0.00088 -2.88954 D6 -0.81152 -0.00004 -0.00129 0.00039 -0.00090 -0.81242 D7 1.31054 0.00000 -0.00204 0.00076 -0.00128 1.30927 D8 3.02385 0.00005 -0.00004 0.00125 0.00121 3.02507 D9 0.01451 0.00003 -0.00046 0.00084 0.00038 0.01489 D10 -1.01082 -0.00001 0.00231 -0.00076 0.00155 -1.00927 D11 1.06467 -0.00003 0.00293 -0.00090 0.00203 1.06670 D12 3.13208 -0.00000 0.00268 -0.00065 0.00203 3.13411 D13 1.96801 0.00001 0.00286 -0.00025 0.00260 1.97061 D14 -2.23969 -0.00000 0.00347 -0.00039 0.00308 -2.23661 D15 -0.17227 0.00002 0.00322 -0.00014 0.00308 -0.16919 D16 -0.02101 -0.00002 0.00052 -0.00077 -0.00025 -0.02126 D17 3.12750 -0.00002 0.00078 -0.00047 0.00031 3.12781 D18 -3.01302 -0.00002 -0.00001 -0.00117 -0.00118 -3.01421 D19 0.13549 -0.00001 0.00024 -0.00087 -0.00063 0.13486 D20 -0.00458 0.00002 -0.00033 0.00059 0.00026 -0.00432 D21 3.13082 0.00004 -0.00056 0.00133 0.00077 3.13159 D22 0.00070 -0.00002 0.00045 -0.00078 -0.00033 0.00037 D23 -3.13681 -0.00001 -0.00052 -0.00034 -0.00086 -3.13767 D24 -0.00374 -0.00002 0.00027 -0.00068 -0.00040 -0.00415 D25 3.13207 0.00000 0.00010 0.00006 0.00016 3.13223 D26 0.01729 0.00001 -0.00032 0.00031 -0.00000 0.01728 D27 -3.13159 0.00000 -0.00058 -0.00001 -0.00059 -3.13218 D28 -0.00830 0.00001 0.00002 0.00024 0.00026 -0.00804 D29 3.13919 -0.00002 0.00020 -0.00051 -0.00031 3.13888 D30 -0.92376 -0.00004 -0.00429 -0.00036 -0.00465 -0.92841 D31 1.23129 -0.00008 -0.00394 -0.00080 -0.00474 1.22655 D32 -3.00271 -0.00006 -0.00379 -0.00064 -0.00443 -3.00714 D33 -2.98514 0.00004 -0.00473 0.00038 -0.00436 -2.98950 D34 -0.83010 0.00001 -0.00438 -0.00007 -0.00445 -0.83455 D35 1.21909 0.00003 -0.00424 0.00010 -0.00414 1.21495 D36 1.17046 0.00003 -0.00457 0.00077 -0.00379 1.16667 D37 -2.95768 0.00000 -0.00421 0.00033 -0.00388 -2.96156 D38 -0.90850 0.00002 -0.00407 0.00049 -0.00357 -0.91207 D39 1.28889 -0.00005 -0.00240 0.00006 -0.00234 1.28655 D40 -0.79361 0.00003 -0.00274 0.00043 -0.00231 -0.79592 D41 -2.89767 -0.00001 -0.00284 0.00009 -0.00275 -2.90042 D42 -2.94835 -0.00005 -0.00217 -0.00039 -0.00256 -2.95091 D43 1.25233 0.00003 -0.00252 -0.00002 -0.00253 1.24980 D44 -0.85172 -0.00001 -0.00262 -0.00036 -0.00297 -0.85470 D45 -0.83171 -0.00011 -0.00185 -0.00092 -0.00277 -0.83448 D46 -2.91422 -0.00003 -0.00219 -0.00055 -0.00274 -2.91696 D47 1.26491 -0.00007 -0.00229 -0.00089 -0.00318 1.26173 D48 -3.03871 0.00002 -0.00252 -0.00051 -0.00304 -3.04175 D49 0.10190 0.00003 -0.00326 0.00008 -0.00318 0.09872 D50 1.18509 -0.00004 -0.00230 -0.00105 -0.00335 1.18174 D51 -1.95748 -0.00002 -0.00303 -0.00046 -0.00349 -1.96098 D52 -0.93678 -0.00002 -0.00283 -0.00039 -0.00322 -0.94000 D53 2.20383 -0.00001 -0.00357 0.00020 -0.00337 2.20046 D54 1.12618 0.00000 -0.00047 0.00029 -0.00019 1.12600 D55 -0.97285 -0.00001 -0.00046 0.00008 -0.00038 -0.97324 D56 -3.06721 0.00000 -0.00044 0.00028 -0.00016 -3.06737 D57 -1.04280 0.00003 -0.00084 0.00080 -0.00004 -1.04284 D58 3.14135 0.00002 -0.00083 0.00060 -0.00023 3.14111 D59 1.04699 0.00003 -0.00080 0.00079 -0.00001 1.04698 D60 -3.11312 -0.00002 -0.00031 0.00001 -0.00030 -3.11341 D61 1.07103 -0.00003 -0.00030 -0.00019 -0.00050 1.07054 D62 -1.02333 -0.00001 -0.00027 -0.00000 -0.00027 -1.02360 D63 1.85154 -0.00003 -0.00674 0.00069 -0.00605 1.84549 D64 -1.28343 -0.00005 -0.00648 -0.00010 -0.00659 -1.29001 D65 -2.26817 0.00001 -0.00672 0.00054 -0.00618 -2.27435 D66 0.88004 -0.00001 -0.00646 -0.00025 -0.00672 0.87333 D67 -0.18016 0.00002 -0.00741 0.00121 -0.00620 -0.18636 D68 2.96806 0.00001 -0.00715 0.00042 -0.00673 2.96132 D69 0.00483 0.00001 -0.00086 0.00039 -0.00047 0.00436 D70 3.13819 0.00000 -0.00061 0.00027 -0.00034 3.13785 D71 -3.13582 -0.00000 -0.00016 -0.00018 -0.00033 -3.13615 D72 -0.00246 -0.00001 0.00010 -0.00030 -0.00020 -0.00266 D73 -3.13978 -0.00001 0.00076 -0.00051 0.00025 -3.13953 D74 0.00870 -0.00002 0.00089 -0.00073 0.00016 0.00886 D75 0.00088 -0.00000 0.00007 0.00005 0.00012 0.00100 D76 -3.13382 -0.00001 0.00020 -0.00018 0.00002 -3.13380 D77 3.13572 0.00000 0.00003 0.00023 0.00025 3.13597 D78 -0.00292 0.00000 0.00003 0.00010 0.00013 -0.00278 D79 0.00224 0.00001 -0.00023 0.00035 0.00012 0.00237 D80 -3.13639 0.00001 -0.00022 0.00023 0.00000 -3.13639 D81 0.00077 0.00000 -0.00009 0.00013 0.00004 0.00081 D82 -3.14075 0.00000 -0.00019 0.00009 -0.00011 -3.14086 D83 3.13534 0.00001 -0.00023 0.00036 0.00013 3.13548 D84 -0.00618 0.00001 -0.00033 0.00031 -0.00001 -0.00619 D85 0.00348 0.00001 -0.00036 0.00060 0.00024 0.00373 D86 -3.13467 -0.00001 -0.00039 -0.00037 -0.00076 -3.13543 D87 3.14063 0.00001 0.00070 0.00013 0.00083 3.14145 D88 0.00247 -0.00002 0.00067 -0.00084 -0.00018 0.00229 D89 -3.03254 -0.00005 -0.00384 -0.00230 -0.00614 -3.03867 D90 0.10873 -0.00005 -0.00390 -0.00219 -0.00609 0.10264 D91 0.11368 -0.00004 -0.00493 -0.00181 -0.00674 0.10694 D92 -3.02824 -0.00004 -0.00500 -0.00170 -0.00670 -3.03494 D93 -3.14118 -0.00000 0.00019 -0.00014 0.00005 -3.14113 D94 -0.00041 -0.00001 0.00020 -0.00015 0.00005 -0.00037 D95 -0.00257 0.00000 0.00018 -0.00001 0.00017 -0.00240 D96 3.13820 -0.00000 0.00019 -0.00002 0.00017 3.13836 D97 3.13973 -0.00000 -0.00003 -0.00009 -0.00013 3.13960 D98 -0.00103 -0.00000 -0.00004 -0.00008 -0.00012 -0.00115 D99 -0.00193 -0.00000 0.00006 -0.00005 0.00002 -0.00191 D100 3.14050 0.00000 0.00005 -0.00003 0.00002 3.14052 D101 -3.13791 -0.00000 -0.00035 0.00005 -0.00030 -3.13821 D102 0.01181 -0.00001 -0.00061 -0.00020 -0.00081 0.01100 D103 0.00401 -0.00000 -0.00028 -0.00006 -0.00034 0.00366 D104 -3.12946 -0.00001 -0.00055 -0.00031 -0.00086 -3.13032 D105 3.13900 0.00000 0.00031 -0.00001 0.00030 3.13930 D106 -0.00082 0.00000 0.00018 0.00002 0.00020 -0.00062 D107 -0.00291 0.00000 0.00025 0.00009 0.00034 -0.00257 D108 3.14046 0.00000 0.00011 0.00012 0.00024 3.14070 D109 -0.00252 0.00000 0.00012 -0.00001 0.00012 -0.00241 D110 -3.13992 -0.00000 -0.00004 -0.00005 -0.00009 -3.14002 D111 3.13105 0.00001 0.00039 0.00024 0.00063 3.13168 D112 -0.00635 0.00001 0.00022 0.00019 0.00042 -0.00593 D113 0.00035 -0.00000 -0.00006 -0.00006 -0.00012 0.00023 D114 -3.14014 -0.00000 -0.00010 -0.00009 -0.00019 -3.14033 D115 3.14014 -0.00000 0.00007 -0.00009 -0.00001 3.14013 D116 -0.00035 -0.00000 0.00004 -0.00012 -0.00008 -0.00043 D117 -0.00010 0.00000 0.00007 0.00004 0.00011 0.00001 D118 -3.13973 0.00000 0.00002 0.00003 0.00005 -3.13969 D119 3.13732 0.00000 0.00023 0.00009 0.00032 3.13764 D120 -0.00232 0.00000 0.00018 0.00008 0.00026 -0.00206 D121 0.00118 -0.00000 -0.00010 -0.00001 -0.00011 0.00107 D122 3.14081 0.00000 -0.00005 0.00000 -0.00005 3.14077 D123 -3.14151 0.00000 -0.00006 0.00002 -0.00004 -3.14155 D124 -0.00188 0.00000 -0.00001 0.00003 0.00002 -0.00185 Item Value Threshold Converged? Maximum Force 0.000295 0.000002 NO RMS Force 0.000074 0.000001 NO Maximum Displacement 0.054565 0.000006 NO RMS Displacement 0.010558 0.000004 NO Predicted change in Energy=-2.198036D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748315 -1.557385 2.606893 2 9 0 -3.558559 -0.957159 1.730003 3 9 0 -6.920384 -0.957740 -1.516779 4 8 0 -0.779316 0.318193 -1.207138 5 7 0 -2.190561 1.987705 0.809901 6 7 0 1.565658 -1.042706 0.238938 7 7 0 -1.980664 2.726361 -0.300877 8 7 0 -3.806810 3.455635 0.795230 9 7 0 8.661599 0.767421 -1.750970 10 6 0 -1.502931 -0.183509 -0.110171 11 6 0 -0.862730 -1.543462 0.281092 12 6 0 -1.382667 0.815687 1.060152 13 6 0 -2.966763 -0.396485 -0.486354 14 6 0 -0.775610 -2.475987 -0.923752 15 6 0 0.494123 -1.359812 0.894140 16 6 0 -3.929108 -0.774891 0.442792 17 6 0 -3.403401 -0.216027 -1.795692 18 6 0 2.659184 -0.931823 1.066023 19 6 0 -5.259739 -0.970298 0.131835 20 6 0 -4.729904 -0.401535 -2.160930 21 6 0 -3.287980 2.425418 1.439401 22 6 0 2.400911 -1.174283 2.388004 23 6 0 -5.634393 -0.775717 -1.185414 24 6 0 3.955565 -0.572693 0.482193 25 6 0 -2.975024 3.594046 -0.261594 26 6 0 5.128078 -0.562023 1.245249 27 6 0 4.027732 -0.231419 -0.872209 28 6 0 6.338668 -0.216858 0.676979 29 6 0 5.233640 0.114431 -1.452096 30 6 0 6.397748 0.124096 -0.678489 31 6 0 7.646201 0.479182 -1.271012 32 1 0 -1.515669 -1.982335 1.036177 33 1 0 -0.340304 1.116644 1.148166 34 1 0 -1.710911 0.381958 1.999605 35 1 0 -0.103135 -2.056001 -1.667292 36 1 0 -1.757772 -2.613679 -1.372955 37 1 0 -0.395064 -3.448672 -0.617437 38 1 0 -1.023170 1.254079 -1.300904 39 1 0 -2.674616 0.070844 -2.538781 40 1 0 -5.972086 -1.259593 0.888677 41 1 0 -5.061421 -0.260443 -3.178594 42 1 0 -3.657446 1.976324 2.346080 43 1 0 3.075788 -1.147220 3.225982 44 1 0 -3.095586 4.350210 -1.019088 45 1 0 5.099854 -0.831971 2.291299 46 1 0 3.122065 -0.240948 -1.459945 47 1 0 7.239440 -0.212666 1.273216 48 1 0 5.280750 0.377922 -2.498774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436030 0.000000 3 F 8.727725 4.673698 0.000000 4 O 4.516446 4.239989 6.279856 0.000000 5 N 4.943059 3.374942 6.038238 2.974446 0.000000 6 N 2.557372 5.337432 8.666179 3.072798 4.859893 7 N 5.852600 4.492498 6.281070 2.839687 1.350369 8 N 7.011537 4.517541 5.875168 4.797785 2.183414 9 N 9.328224 12.822777 15.678942 9.467230 11.216796 10 C 3.786565 2.865376 5.650379 1.406649 2.456326 11 C 2.829312 3.116181 6.345911 2.384858 3.809451 12 C 3.544709 2.885514 6.360183 2.398362 1.445318 13 C 4.971687 2.361528 4.124063 2.411477 2.822610 14 C 3.953685 4.134495 6.357279 2.808516 4.993214 15 C 1.742748 4.157526 7.806990 2.975352 4.291910 16 C 5.212860 1.351828 3.580654 3.719985 3.284700 17 C 6.198285 3.606088 3.605149 2.741825 3.621675 18 C 2.533186 6.253146 9.921676 4.307329 5.666504 19 C 6.524361 2.334165 2.340049 4.850489 4.316180 20 C 7.353843 4.101235 2.349999 4.127332 4.580674 21 C 5.789424 3.405802 5.777466 4.211645 1.338728 22 C 1.710483 5.999616 10.108450 5.026567 5.793979 23 C 7.465357 3.583526 1.340413 4.976835 4.845386 24 C 3.971199 7.626723 11.064828 5.105548 6.666175 25 C 6.973429 5.002044 6.153057 4.055416 2.084182 26 C 4.693308 8.709120 12.367328 6.456492 7.762288 27 C 4.961544 8.052950 10.991098 4.849944 6.813308 28 C 6.064126 9.980581 13.459715 7.382539 8.810534 29 C 6.276026 9.411526 12.201395 6.021393 7.984018 30 C 6.748126 10.300387 13.388268 7.199124 8.913326 31 C 8.171083 11.688277 14.639349 8.427298 10.166992 32 H 2.788073 2.388677 6.064513 3.296530 4.033348 33 H 3.234718 3.872513 7.396111 2.525414 2.072829 34 H 3.190241 2.297765 6.426380 3.339931 2.055209 35 H 4.386598 4.968804 6.906787 2.511127 5.181254 36 H 4.820313 3.951612 5.423595 3.095278 5.111253 37 H 3.909039 4.661096 7.042255 3.832058 5.900449 38 H 5.129655 4.528153 6.302053 0.971668 2.521212 39 H 6.391052 4.478912 4.486537 2.329509 3.888745 40 H 6.942963 2.573793 2.603191 5.817792 4.985086 41 H 8.301020 5.180572 2.589130 4.749513 5.404081 42 H 5.653835 2.999108 5.846124 4.863989 2.124083 43 H 2.443079 6.803575 11.065854 6.054901 6.587840 44 H 7.926096 5.994999 6.561335 4.653776 3.121811 45 H 4.422864 8.677491 12.609655 6.937333 7.955832 46 H 4.889465 7.437705 10.068157 3.949344 6.192179 47 H 6.761780 10.833268 14.451291 8.410375 9.694390 48 H 7.096211 9.889306 12.313244 6.196475 8.328218 6 7 8 9 10 6 N 0.000000 7 N 5.203236 0.000000 8 N 7.029078 2.251244 0.000000 9 N 7.588720 10.917783 13.006570 0.000000 10 C 3.205671 2.954986 4.401247 10.339930 0.000000 11 C 2.479839 4.451950 5.824338 10.009111 1.553196 12 C 3.580591 2.420883 3.593881 10.430341 1.543539 13 C 4.635352 3.280085 4.145715 11.754690 1.526328 14 C 2.981221 5.376295 6.879477 10.013236 2.538969 15 C 1.295389 4.924372 6.457270 8.844738 2.525975 16 C 5.505064 4.075321 4.246942 12.873120 2.557702 17 C 5.432739 3.593925 4.511841 12.105098 2.540438 18 C 1.375560 6.064562 7.818708 6.844842 4.389374 19 C 6.826621 4.960328 4.705313 14.155150 3.845934 20 C 6.767907 4.560904 4.946589 13.448676 3.829688 21 C 6.084964 2.197318 1.321169 12.478776 3.520522 22 C 2.309425 6.453163 7.906255 7.752260 4.739461 23 C 7.344440 5.137771 5.016706 14.390154 4.309970 24 C 2.447804 6.836357 8.750993 5.378631 5.504320 25 C 6.509054 1.320292 1.352000 12.067271 4.057082 26 C 3.732901 7.983620 9.806952 4.819805 6.778695 27 C 2.820398 6.721288 8.817866 4.821061 5.583119 28 C 4.863695 8.878628 10.790362 3.501393 7.881077 29 C 4.201507 7.758459 9.896659 3.502374 6.875385 30 C 5.054918 8.781353 10.835312 2.586330 7.927063 31 C 6.447411 9.933153 12.012498 1.159514 9.246260 32 H 3.318594 4.916884 5.905835 10.904409 2.133084 33 H 3.020294 2.716928 4.196678 9.463678 2.150700 34 H 3.983154 3.295635 3.910345 11.036501 2.194120 35 H 2.728617 5.316314 7.082326 9.208653 2.808964 36 H 4.013893 5.451152 6.762851 10.960749 2.750508 37 H 3.219702 6.383210 7.829757 10.054028 3.485108 38 H 3.787923 2.021006 4.121806 9.707427 1.927349 39 H 5.189955 3.541406 4.884086 11.384886 2.708447 40 H 7.568803 5.764921 5.189462 15.007374 4.704148 41 H 7.497308 5.166557 5.583418 13.835313 4.699361 42 H 6.390258 3.221883 2.148443 13.038640 3.916629 43 H 3.348708 7.280870 8.629310 7.722512 5.746592 44 H 7.238326 2.096608 2.144261 12.312735 4.890531 45 H 4.092327 8.337556 9.997522 5.619966 7.055801 46 H 2.439554 6.015497 8.170670 5.638080 4.818274 47 H 5.826706 9.804385 11.649229 3.482643 8.851195 48 H 4.828578 7.941918 10.144286 3.484402 7.213803 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516245 2.523966 0.000000 14 C 1.526054 3.890952 3.052343 0.000000 15 C 1.500201 2.877967 3.848571 2.482498 0.000000 16 C 3.165363 3.065197 1.390183 3.834804 4.484509 17 C 3.539792 3.647416 1.391971 3.573931 4.871768 18 C 3.659795 4.403451 5.860695 4.259279 2.213641 19 C 4.436720 4.368432 2.443185 4.846522 5.817195 20 C 4.714076 4.802187 2.431645 4.633617 6.127170 21 C 4.793279 2.522951 3.431449 5.993351 5.378622 22 C 3.902143 4.476453 6.138308 4.769952 2.429381 23 C 5.050628 5.064811 2.783658 5.154334 6.498032 24 C 4.919228 5.546022 6.991978 5.289917 3.573631 25 C 5.581244 3.464375 3.996864 6.490083 6.157224 26 C 6.146755 6.657488 8.279632 6.574294 4.715218 27 C 5.193089 5.839766 7.007074 5.302153 4.108485 28 C 7.333262 7.799486 9.379587 7.634065 5.959212 29 C 6.551204 7.111869 8.272866 6.565097 5.490104 30 C 7.511064 8.002251 9.380937 7.633979 6.287124 31 C 8.882681 9.331025 10.677898 8.931994 7.695584 32 H 1.090455 2.801284 2.634140 2.152371 2.108785 33 H 2.846210 1.088505 3.443763 4.170051 2.625572 34 H 2.716604 1.085558 2.891907 4.193882 3.019601 35 H 2.153110 4.162060 3.514111 1.086951 2.720722 36 H 2.163871 4.221524 2.676504 1.088754 3.432628 37 H 2.157752 4.687689 3.993328 1.088467 2.727427 38 H 3.217871 2.428171 2.676828 3.757249 3.735347 39 H 3.720296 3.895670 2.125136 3.563831 4.885962 40 H 5.153180 5.039738 3.415791 5.636300 6.466988 41 H 5.589684 5.714740 3.413833 5.325516 6.975660 42 H 4.946060 2.859250 3.758982 6.230558 5.520277 43 H 4.933691 5.331195 7.131442 5.815425 3.485352 44 H 6.435176 4.444118 4.778233 7.210294 7.010763 45 H 6.332421 6.800998 8.542560 6.896406 4.841842 46 H 4.539421 5.268773 6.168136 4.524905 3.701304 47 H 8.270458 8.685829 10.358400 8.613379 6.852659 48 H 7.011542 7.566949 8.524730 6.877862 6.119100 16 17 18 19 20 16 C 0.000000 17 C 2.366327 0.000000 18 C 6.619565 6.742159 0.000000 19 C 1.380382 2.780337 7.973928 0.000000 20 C 2.749552 1.388317 8.080412 2.420948 0.000000 21 C 3.412660 4.178083 6.839535 4.138652 4.799290 22 C 6.634192 7.218836 1.368622 7.988583 8.493437 23 C 2.357764 2.379710 8.595159 1.383247 1.381936 24 C 7.887364 7.711702 1.466436 9.230529 9.080351 25 C 4.527035 4.129603 7.347813 5.119369 4.759385 26 C 9.095156 9.063838 2.502860 10.455291 10.431089 27 C 8.083062 7.488310 2.473910 9.370760 8.853583 28 C 10.285595 10.050970 3.768439 11.635630 11.428085 29 C 9.398800 8.650187 3.750119 10.667543 10.002044 30 C 10.426380 9.870478 4.258538 11.736750 11.238263 31 C 11.768501 11.083876 5.685333 13.062628 12.439277 32 H 2.763099 3.834430 4.305097 3.982475 4.801222 33 H 4.117642 4.452513 3.633165 5.439586 5.702945 34 H 2.946585 4.198379 4.657824 4.232179 5.199830 35 H 4.553214 3.780707 4.045392 5.568318 4.938413 36 H 3.375319 2.938628 5.318529 4.150767 3.787883 37 H 4.556606 4.570380 4.300814 5.510791 5.518900 38 H 3.949895 2.841043 4.892877 4.994908 4.149769 39 H 3.343470 1.079631 6.515318 3.859925 2.142457 40 H 2.146511 3.859146 8.639312 1.078861 3.402850 41 H 3.828998 2.159496 8.836021 3.391484 1.079560 42 H 3.356410 4.693103 7.070762 4.019054 5.207448 43 H 7.546744 8.250104 2.210289 8.893034 9.513343 44 H 5.394304 4.642024 8.084859 5.857985 5.153046 45 H 9.216420 9.454535 2.732790 10.583175 10.799619 46 H 7.322878 6.534144 2.659338 8.562730 7.884832 47 H 11.213481 11.076473 4.640997 12.574029 12.453683 48 H 9.736697 8.732788 4.614739 10.947132 10.046636 21 22 23 24 25 21 C 0.000000 22 C 6.798616 0.000000 23 C 4.758421 8.803084 0.000000 24 C 7.897712 2.531991 9.735986 0.000000 25 C 2.087347 7.658852 5.198126 8.120837 0.000000 26 C 8.932666 3.019634 11.035605 1.398984 9.230587 27 C 8.119234 3.763579 9.682511 1.398600 8.002851 28 C 10.011756 4.398886 12.129923 2.417383 10.106867 29 C 9.290825 4.942824 10.907687 2.418075 8.994842 30 C 10.178156 5.202295 12.076384 2.792302 10.003159 31 C 11.431994 6.605711 13.340026 4.219119 11.114483 32 H 4.767804 4.221372 4.832730 5.677005 5.908464 33 H 3.238287 3.781508 6.087200 4.663890 3.881584 34 H 2.641345 4.413595 5.184426 5.943303 4.126562 35 H 6.314894 4.846968 5.697907 4.826338 6.492054 36 H 5.970208 5.788896 4.294354 6.344243 6.422825 37 H 6.863270 4.692866 5.909134 5.329954 7.508842 38 H 3.743083 5.588320 5.039523 5.595027 3.219526 39 H 4.663278 7.182237 3.362819 7.314350 4.205803 40 H 4.592061 8.506606 2.156391 9.959685 5.819220 41 H 5.628926 9.354598 2.136954 9.736780 5.264886 42 H 1.077153 6.828746 4.894231 8.241936 3.143675 43 H 7.513532 1.076289 9.770654 2.938107 8.441275 44 H 3.128260 8.505280 5.722616 8.729694 1.077087 45 H 9.038367 2.722283 11.283385 2.156267 9.555655 46 H 7.523588 4.024660 8.777067 2.139317 7.301898 47 H 10.854201 5.057551 13.118592 3.396935 11.008268 48 H 9.650109 5.880766 11.054237 3.397932 9.138174 26 27 28 29 30 26 C 0.000000 27 C 2.409085 0.000000 28 C 1.381158 2.782197 0.000000 29 C 2.782877 1.382062 2.421529 0.000000 30 C 2.404910 2.404349 1.398941 1.397751 0.000000 31 C 3.708993 3.709086 2.447200 2.446689 1.426817 32 H 6.797085 6.118573 8.058321 7.492737 8.366558 33 H 5.721061 4.997892 6.827071 6.231745 7.051465 34 H 6.944920 6.446361 8.179464 7.759678 8.543361 35 H 6.170936 4.585338 7.097527 5.765263 6.927628 36 H 7.647170 6.276779 8.689034 7.505244 8.630770 37 H 6.504416 5.475102 7.580453 6.713767 7.675330 38 H 6.900650 5.282243 7.763526 6.361551 7.532216 39 H 8.694908 6.913052 9.574088 7.982688 9.261280 40 H 11.127775 10.205597 12.356649 11.529764 12.545254 41 H 11.112480 9.377257 12.034507 10.445554 11.735030 42 H 9.210888 8.619366 10.369100 9.846025 10.662349 43 H 2.911641 4.305817 4.243746 5.304009 5.281720 44 H 9.843064 8.470806 10.617905 9.354429 10.397088 45 H 1.080689 3.393803 2.125806 3.863494 3.379088 46 H 3.383084 1.079702 3.861808 2.141287 3.387334 47 H 2.140253 3.862417 1.080234 3.399639 2.151977 48 H 3.863226 2.141743 3.399759 1.080361 2.150708 31 32 33 34 35 31 C 0.000000 32 H 9.763301 0.000000 33 H 8.369172 3.316277 0.000000 34 H 9.912716 2.560506 1.772928 0.000000 35 H 8.163113 3.051134 4.248379 4.687720 0.000000 36 H 9.900045 2.502224 4.720231 4.511120 1.770723 37 H 8.973134 2.477971 4.895147 4.822250 1.768318 38 H 8.703985 4.022297 2.546201 3.482376 3.455044 39 H 10.406404 4.282408 4.487347 4.649996 3.448982 40 H 13.897674 4.517053 6.118072 4.699624 6.450723 41 H 12.871269 5.770750 6.550280 6.200995 5.485677 42 H 11.962326 4.687647 3.630080 2.539891 6.708198 43 H 6.614894 5.155011 4.594789 5.172511 5.905554 44 H 11.420785 6.842615 4.769122 5.174636 7.100315 45 H 4.570894 6.831092 5.890600 6.924249 6.651300 46 H 4.584986 5.547218 4.542388 5.976131 3.706660 47 H 2.667809 8.935314 7.696441 8.999444 8.121446 48 H 2.667022 8.016109 6.741078 8.313769 5.966705 36 37 38 39 40 36 H 0.000000 37 H 1.767765 0.000000 38 H 3.937560 4.793486 0.000000 39 H 3.066988 4.612474 2.379003 0.000000 40 H 4.970813 6.177672 5.966958 4.938708 0.000000 41 H 4.439836 6.204774 4.703931 2.493180 4.286059 42 H 6.205491 6.989718 4.556484 5.334667 4.237067 43 H 6.831107 5.667042 6.562042 8.233062 9.345568 44 H 7.100051 8.262972 3.736357 4.560664 6.586631 45 H 7.976734 6.745517 7.399118 9.197126 11.168620 46 H 5.426806 4.834201 4.409463 5.904456 9.447605 47 H 9.680749 8.504819 8.777708 10.625450 13.258520 48 H 7.730326 7.099092 6.476261 7.961391 11.865185 41 42 43 44 45 41 H 0.000000 42 H 6.123421 0.000000 43 H 10.393225 7.474436 0.000000 44 H 5.457664 4.156366 9.291298 0.000000 45 H 11.554128 9.196729 2.251635 10.245921 0.000000 46 H 8.362031 8.084794 4.772985 7.741593 4.281681 47 H 13.081745 11.166237 4.692834 11.527673 2.449053 48 H 10.384131 10.291689 6.321451 9.387841 4.943820 46 47 48 46 H 0.000000 47 H 4.942039 0.000000 48 H 2.474286 4.291056 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2898980 0.0620977 0.0603261 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6703338538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.6305114376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000391 -0.000831 -0.000735 Rot= 1.000000 0.000176 -0.000018 0.000023 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3404 3112. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2254 2037. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55911985 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000072328 -0.000037139 0.000218466 2 9 -0.000033603 0.000036908 0.000090411 3 9 0.000116217 0.000014674 0.000026408 4 8 -0.000039299 -0.000077717 0.000069213 5 7 0.000068876 -0.000160274 -0.000129105 6 7 -0.000173954 0.000001449 -0.000009255 7 7 0.000074884 -0.000046459 0.000071812 8 7 -0.000097287 0.000024248 0.000100522 9 7 0.000062080 0.000032373 -0.000110723 10 6 0.000041145 0.000229837 -0.000090376 11 6 0.000015000 -0.000169167 0.000042646 12 6 -0.000007454 0.000043508 0.000000312 13 6 -0.000010482 -0.000055632 0.000224696 14 6 -0.000005309 -0.000008479 -0.000011998 15 6 0.000024788 0.000075419 -0.000221129 16 6 -0.000023222 0.000004183 -0.000174853 17 6 -0.000151811 -0.000001315 -0.000192992 18 6 0.000081667 -0.000036263 0.000075534 19 6 0.000092167 0.000003397 0.000070197 20 6 0.000155725 0.000040172 0.000003825 21 6 -0.000110952 0.000219319 -0.000015828 22 6 -0.000041969 0.000020553 -0.000096272 23 6 -0.000217059 -0.000039656 -0.000021727 24 6 -0.000012824 -0.000005735 0.000058305 25 6 0.000026486 -0.000078539 0.000034210 26 6 0.000002170 0.000001139 0.000067365 27 6 0.000033524 0.000002623 -0.000134437 28 6 0.000084814 -0.000007240 0.000071602 29 6 -0.000074284 0.000007899 -0.000045886 30 6 -0.000017731 0.000027351 -0.000134954 31 6 -0.000095448 -0.000047425 0.000231680 32 1 -0.000003156 0.000052680 -0.000051613 33 1 -0.000015949 0.000011460 0.000014443 34 1 0.000058206 -0.000001765 -0.000036255 35 1 0.000028013 0.000004683 -0.000037618 36 1 0.000046826 0.000002754 0.000024208 37 1 0.000002013 0.000016329 -0.000006451 38 1 -0.000008237 -0.000033399 0.000035275 39 1 0.000004113 0.000018326 0.000024411 40 1 -0.000016242 -0.000005587 0.000007231 41 1 -0.000009224 -0.000003946 -0.000017578 42 1 0.000036789 -0.000062798 -0.000036467 43 1 0.000007921 -0.000031405 0.000011300 44 1 0.000000010 -0.000016756 0.000018426 45 1 0.000012162 0.000025194 -0.000027353 46 1 0.000043137 0.000015015 0.000007521 47 1 -0.000011427 -0.000003733 0.000009714 48 1 -0.000014137 -0.000001063 -0.000006865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231680 RMS 0.000077377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191399 RMS 0.000041910 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.26D-06 DEPred=-2.20D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 8.4853D-01 8.2777D-02 Trust test= 1.03D+00 RLast= 2.76D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00363 0.00425 0.00718 0.00842 Eigenvalues --- 0.01010 0.01208 0.01323 0.01549 0.01713 Eigenvalues --- 0.01731 0.01770 0.01799 0.01841 0.02028 Eigenvalues --- 0.02113 0.02121 0.02182 0.02188 0.02207 Eigenvalues --- 0.02224 0.02227 0.02235 0.02238 0.02256 Eigenvalues --- 0.02260 0.02285 0.02287 0.02314 0.02319 Eigenvalues --- 0.02330 0.02356 0.02443 0.02524 0.02581 Eigenvalues --- 0.02614 0.03050 0.03838 0.03989 0.04848 Eigenvalues --- 0.05346 0.05531 0.05672 0.05746 0.05830 Eigenvalues --- 0.06036 0.06670 0.07774 0.09218 0.12691 Eigenvalues --- 0.15277 0.15962 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16010 0.16030 0.16104 0.16292 0.16842 Eigenvalues --- 0.17543 0.18553 0.19135 0.22015 0.22349 Eigenvalues --- 0.22394 0.22592 0.23269 0.23644 0.24070 Eigenvalues --- 0.24248 0.24364 0.24700 0.24920 0.24986 Eigenvalues --- 0.24999 0.25011 0.25038 0.25469 0.25960 Eigenvalues --- 0.27361 0.28219 0.28998 0.29678 0.29974 Eigenvalues --- 0.31627 0.32413 0.33014 0.33524 0.34887 Eigenvalues --- 0.34972 0.34974 0.35030 0.35324 0.35543 Eigenvalues --- 0.35850 0.35930 0.35942 0.36001 0.36046 Eigenvalues --- 0.36088 0.36152 0.36205 0.36344 0.36478 Eigenvalues --- 0.36513 0.40105 0.41432 0.42133 0.42886 Eigenvalues --- 0.43469 0.43988 0.45867 0.46457 0.46536 Eigenvalues --- 0.47314 0.47702 0.47960 0.48041 0.48387 Eigenvalues --- 0.48774 0.48858 0.49216 0.49841 0.52643 Eigenvalues --- 0.53364 0.54025 0.55533 0.57153 0.61207 Eigenvalues --- 0.64114 0.65626 1.28741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.14949132D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54245 1.08243 -0.17349 -0.38968 0.01273 RFO-DIIS coefs: -0.03467 0.01938 -0.05913 Iteration 1 RMS(Cart)= 0.00826253 RMS(Int)= 0.00001624 Iteration 2 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29332 0.00019 -0.00032 0.00052 0.00020 3.29351 R2 3.23235 -0.00003 0.00027 -0.00023 0.00004 3.23239 R3 2.55459 0.00007 -0.00002 0.00000 -0.00002 2.55456 R4 2.53301 -0.00012 -0.00002 -0.00006 -0.00008 2.53293 R5 2.65818 -0.00014 0.00032 -0.00041 -0.00009 2.65810 R6 1.83619 -0.00003 0.00015 -0.00015 0.00000 1.83619 R7 2.55183 -0.00013 0.00041 -0.00048 -0.00006 2.55176 R8 2.73126 -0.00009 0.00032 -0.00039 -0.00007 2.73118 R9 2.52983 0.00012 -0.00023 0.00029 0.00006 2.52989 R10 2.44793 -0.00008 -0.00009 0.00001 -0.00008 2.44785 R11 2.59943 0.00010 -0.00022 0.00025 0.00003 2.59946 R12 2.49499 0.00003 -0.00005 0.00005 0.00000 2.49499 R13 2.49665 -0.00007 0.00012 -0.00019 -0.00007 2.49658 R14 2.55491 0.00006 -0.00022 0.00022 0.00000 2.55491 R15 2.19116 0.00011 -0.00014 0.00014 0.00000 2.19117 R16 2.93511 0.00009 0.00013 0.00005 0.00018 2.93529 R17 2.91687 -0.00004 0.00032 -0.00041 -0.00009 2.91677 R18 2.88434 0.00008 -0.00031 0.00050 0.00019 2.88453 R19 2.88382 0.00001 0.00004 0.00005 0.00009 2.88391 R20 2.83497 -0.00002 0.00015 -0.00011 0.00004 2.83501 R21 2.06066 -0.00005 0.00017 -0.00018 -0.00001 2.06065 R22 2.05698 -0.00001 0.00005 -0.00004 0.00001 2.05699 R23 2.05141 -0.00005 0.00007 -0.00013 -0.00006 2.05135 R24 2.62707 -0.00003 0.00014 -0.00010 0.00004 2.62711 R25 2.63044 0.00016 -0.00046 0.00051 0.00005 2.63049 R26 2.05404 0.00004 -0.00021 0.00018 -0.00003 2.05401 R27 2.05745 -0.00005 0.00014 -0.00021 -0.00007 2.05738 R28 2.05690 -0.00001 0.00005 -0.00008 -0.00003 2.05687 R29 2.60854 -0.00004 0.00006 -0.00012 -0.00006 2.60848 R30 2.62354 -0.00009 0.00015 -0.00015 0.00001 2.62354 R31 2.04021 -0.00001 0.00009 -0.00011 -0.00002 2.04019 R32 2.58632 -0.00004 0.00006 -0.00008 -0.00001 2.58631 R33 2.77116 0.00001 0.00004 0.00007 0.00011 2.77127 R34 2.61396 0.00004 -0.00001 0.00011 0.00010 2.61406 R35 2.03875 0.00002 -0.00005 0.00007 0.00002 2.03877 R36 2.61148 0.00007 -0.00019 0.00018 -0.00002 2.61146 R37 2.04007 0.00002 -0.00005 0.00008 0.00003 2.04010 R38 2.03552 -0.00002 0.00012 -0.00014 -0.00001 2.03551 R39 2.03389 0.00001 -0.00006 0.00007 0.00001 2.03391 R40 2.64370 0.00004 -0.00013 0.00018 0.00005 2.64375 R41 2.64297 0.00011 -0.00029 0.00045 0.00016 2.64313 R42 2.03540 -0.00002 0.00011 -0.00012 -0.00001 2.03539 R43 2.61001 -0.00001 -0.00003 -0.00006 -0.00009 2.60993 R44 2.04221 -0.00003 0.00014 -0.00014 -0.00000 2.04220 R45 2.61172 -0.00006 0.00014 -0.00021 -0.00008 2.61164 R46 2.04034 -0.00004 0.00010 -0.00018 -0.00008 2.04026 R47 2.64362 0.00007 -0.00019 0.00030 0.00010 2.64372 R48 2.04135 -0.00000 0.00003 -0.00001 0.00002 2.04137 R49 2.64137 0.00005 -0.00019 0.00019 -0.00000 2.64137 R50 2.04159 0.00000 0.00002 0.00002 0.00004 2.04163 R51 2.69629 -0.00009 0.00027 -0.00035 -0.00007 2.69622 A1 1.56056 -0.00004 0.00018 -0.00019 -0.00001 1.56055 A2 1.86469 -0.00006 0.00110 -0.00132 -0.00022 1.86447 A3 2.09337 -0.00002 0.00052 -0.00048 0.00004 2.09340 A4 1.91279 -0.00000 -0.00030 0.00038 0.00008 1.91287 A5 2.26782 0.00003 -0.00017 0.00018 0.00000 2.26782 A6 1.95326 -0.00001 0.00031 -0.00021 0.00010 1.95336 A7 1.79051 -0.00004 0.00092 -0.00099 -0.00007 1.79044 A8 1.79195 -0.00012 0.00122 -0.00119 0.00002 1.79197 A9 1.87203 -0.00004 0.00030 -0.00057 -0.00027 1.87176 A10 1.89686 0.00004 0.00056 -0.00056 0.00000 1.89687 A11 1.92936 -0.00000 -0.00056 0.00091 0.00035 1.92970 A12 1.92164 -0.00002 0.00026 -0.00003 0.00023 1.92186 A13 1.91263 0.00004 -0.00002 0.00013 0.00011 1.91274 A14 1.93042 -0.00001 -0.00051 0.00010 -0.00041 1.93001 A15 1.93873 0.00005 -0.00031 0.00015 -0.00016 1.93857 A16 1.94825 -0.00002 0.00027 -0.00038 -0.00011 1.94814 A17 1.85461 -0.00003 0.00064 -0.00047 0.00018 1.85479 A18 1.92389 -0.00004 0.00043 -0.00045 -0.00002 1.92387 A19 1.91235 0.00002 -0.00048 0.00044 -0.00004 1.91230 A20 1.88375 0.00003 -0.00058 0.00075 0.00017 1.88391 A21 1.92847 -0.00001 0.00077 -0.00092 -0.00015 1.92832 A22 1.90189 -0.00000 0.00019 -0.00016 0.00003 1.90191 A23 1.88054 0.00002 -0.00048 0.00039 -0.00008 1.88046 A24 1.89115 0.00003 0.00001 0.00049 0.00051 1.89165 A25 1.95407 -0.00002 -0.00051 0.00023 -0.00028 1.95379 A26 1.90715 -0.00002 0.00003 -0.00005 -0.00002 1.90713 A27 2.13786 0.00009 0.00018 -0.00020 -0.00002 2.13783 A28 2.11132 -0.00005 -0.00040 0.00042 0.00002 2.11134 A29 2.03401 -0.00004 0.00022 -0.00021 0.00000 2.03402 A30 1.91695 0.00002 -0.00041 0.00053 0.00012 1.91707 A31 1.92999 -0.00000 0.00002 -0.00010 -0.00007 1.92992 A32 1.92180 -0.00001 0.00017 -0.00022 -0.00005 1.92176 A33 1.90153 -0.00000 0.00011 -0.00005 0.00007 1.90160 A34 1.89810 -0.00001 0.00003 -0.00010 -0.00006 1.89804 A35 1.89492 0.00000 0.00008 -0.00008 0.00000 1.89493 A36 1.98689 -0.00000 -0.00021 0.00013 -0.00008 1.98681 A37 2.11724 0.00004 -0.00000 0.00019 0.00019 2.11743 A38 2.17904 -0.00004 0.00021 -0.00032 -0.00011 2.17893 A39 2.07529 0.00004 0.00021 -0.00009 0.00011 2.07540 A40 2.04839 -0.00007 0.00009 -0.00013 -0.00004 2.04835 A41 2.15948 0.00003 -0.00029 0.00022 -0.00007 2.15941 A42 2.12923 0.00001 -0.00002 0.00006 0.00005 2.12927 A43 2.06023 -0.00003 -0.00011 0.00007 -0.00004 2.06019 A44 2.09371 0.00001 0.00013 -0.00014 -0.00001 2.09370 A45 2.00037 -0.00001 -0.00005 0.00001 -0.00004 2.00033 A46 2.07503 0.00006 -0.00027 0.00042 0.00015 2.07518 A47 2.20778 -0.00006 0.00033 -0.00044 -0.00011 2.20767 A48 2.04395 0.00002 0.00013 -0.00003 0.00009 2.04405 A49 2.11345 -0.00000 -0.00001 0.00001 -0.00000 2.11345 A50 2.12578 -0.00002 -0.00012 0.00003 -0.00009 2.12569 A51 2.06671 0.00000 -0.00000 -0.00003 -0.00003 2.06669 A52 2.12227 0.00000 0.00006 -0.00004 0.00002 2.12230 A53 2.09420 -0.00001 -0.00006 0.00006 0.00000 2.09420 A54 1.92581 0.00007 -0.00052 0.00045 -0.00007 1.92574 A55 2.14202 -0.00010 0.00061 -0.00049 0.00012 2.14214 A56 2.21533 0.00003 -0.00008 0.00004 -0.00005 2.21528 A57 1.92369 0.00005 -0.00024 0.00026 0.00002 1.92371 A58 2.10809 -0.00004 0.00019 -0.00024 -0.00005 2.10805 A59 2.25140 -0.00002 0.00004 -0.00002 0.00003 2.25143 A60 2.06709 0.00002 -0.00004 0.00003 -0.00001 2.06708 A61 2.08311 0.00001 0.00007 -0.00002 0.00005 2.08317 A62 2.13299 -0.00003 -0.00003 -0.00001 -0.00004 2.13294 A63 2.12426 -0.00006 0.00038 -0.00049 -0.00011 2.12415 A64 2.08394 0.00004 -0.00023 0.00036 0.00013 2.08407 A65 2.07498 0.00001 -0.00016 0.00014 -0.00002 2.07496 A66 2.00350 0.00009 -0.00131 0.00134 0.00003 2.00353 A67 2.12322 -0.00005 0.00064 -0.00073 -0.00008 2.12314 A68 2.15645 -0.00004 0.00066 -0.00061 0.00005 2.15650 A69 2.10843 -0.00001 0.00009 -0.00009 0.00000 2.10843 A70 2.09921 0.00002 -0.00008 0.00017 0.00009 2.09930 A71 2.07553 -0.00001 -0.00001 -0.00008 -0.00009 2.07544 A72 2.10878 0.00000 -0.00007 0.00008 0.00001 2.10879 A73 2.07340 0.00002 -0.00023 0.00031 0.00008 2.07348 A74 2.10100 -0.00002 0.00031 -0.00039 -0.00008 2.10092 A75 2.09046 -0.00003 0.00024 -0.00024 -0.00001 2.09045 A76 2.09990 -0.00000 0.00015 -0.00018 -0.00003 2.09987 A77 2.09282 0.00003 -0.00038 0.00043 0.00004 2.09287 A78 2.09001 -0.00003 0.00036 -0.00038 -0.00002 2.08999 A79 2.10085 0.00000 0.00000 -0.00004 -0.00003 2.10082 A80 2.09232 0.00003 -0.00036 0.00041 0.00005 2.09238 A81 2.09371 0.00006 -0.00046 0.00049 0.00003 2.09375 A82 2.09437 -0.00008 0.00024 -0.00030 -0.00007 2.09430 A83 2.09510 0.00002 0.00022 -0.00019 0.00003 2.09513 A84 3.14004 0.00016 0.00054 0.00225 0.00279 3.14284 A85 3.14168 0.00002 0.00048 -0.00042 0.00005 3.14173 D1 0.00546 0.00001 0.00051 -0.00038 0.00013 0.00559 D2 -3.13067 -0.00000 0.00120 -0.00123 -0.00003 -3.13070 D3 -0.00494 -0.00001 0.00006 -0.00020 -0.00014 -0.00507 D4 3.13445 0.00001 -0.00022 0.00081 0.00059 3.13505 D5 -2.88954 0.00002 -0.00158 0.00096 -0.00062 -2.89016 D6 -0.81242 -0.00001 -0.00080 0.00030 -0.00050 -0.81291 D7 1.30927 -0.00000 -0.00141 0.00063 -0.00078 1.30848 D8 3.02507 0.00001 -0.00022 0.00101 0.00079 3.02586 D9 0.01489 -0.00001 -0.00048 0.00040 -0.00007 0.01482 D10 -1.00927 -0.00004 0.00200 -0.00091 0.00109 -1.00818 D11 1.06670 -0.00001 0.00259 -0.00095 0.00163 1.06833 D12 3.13411 -0.00002 0.00246 -0.00088 0.00158 3.13569 D13 1.97061 -0.00002 0.00233 -0.00017 0.00216 1.97277 D14 -2.23661 0.00001 0.00292 -0.00021 0.00270 -2.23390 D15 -0.16919 0.00000 0.00279 -0.00014 0.00265 -0.16654 D16 -0.02126 0.00001 0.00041 -0.00029 0.00011 -0.02114 D17 3.12781 -0.00001 0.00048 -0.00028 0.00020 3.12801 D18 -3.01421 -0.00001 0.00004 -0.00091 -0.00087 -3.01507 D19 0.13486 -0.00003 0.00012 -0.00090 -0.00079 0.13408 D20 -0.00432 -0.00000 -0.00093 0.00085 -0.00008 -0.00439 D21 3.13159 0.00001 -0.00165 0.00173 0.00008 3.13167 D22 0.00037 -0.00000 0.00099 -0.00102 -0.00003 0.00033 D23 -3.13767 0.00000 0.00007 -0.00058 -0.00051 -3.13819 D24 -0.00415 0.00001 0.00043 -0.00042 0.00001 -0.00414 D25 3.13223 0.00001 -0.00011 0.00026 0.00014 3.13237 D26 0.01728 -0.00000 -0.00012 0.00001 -0.00010 0.01718 D27 -3.13218 0.00002 -0.00019 0.00000 -0.00019 -3.13236 D28 -0.00804 -0.00001 -0.00021 0.00026 0.00006 -0.00798 D29 3.13888 -0.00000 0.00035 -0.00043 -0.00008 3.13880 D30 -0.92841 0.00004 -0.00120 -0.00033 -0.00153 -0.92994 D31 1.22655 0.00000 -0.00068 -0.00108 -0.00175 1.22480 D32 -3.00714 0.00001 -0.00084 -0.00066 -0.00150 -3.00864 D33 -2.98950 0.00003 -0.00219 0.00069 -0.00151 -2.99101 D34 -0.83455 -0.00001 -0.00167 -0.00006 -0.00173 -0.83627 D35 1.21495 0.00000 -0.00183 0.00036 -0.00147 1.21348 D36 1.16667 0.00004 -0.00171 0.00050 -0.00121 1.16545 D37 -2.96156 -0.00000 -0.00119 -0.00025 -0.00143 -2.96300 D38 -0.91207 0.00001 -0.00135 0.00017 -0.00118 -0.91325 D39 1.28655 0.00003 -0.00046 0.00100 0.00054 1.28709 D40 -0.79592 0.00002 -0.00115 0.00143 0.00028 -0.79564 D41 -2.90042 0.00003 -0.00088 0.00102 0.00014 -2.90028 D42 -2.95091 -0.00001 0.00038 -0.00004 0.00034 -2.95057 D43 1.24980 -0.00002 -0.00031 0.00040 0.00009 1.24989 D44 -0.85470 -0.00000 -0.00004 -0.00001 -0.00005 -0.85475 D45 -0.83448 0.00002 0.00018 0.00018 0.00036 -0.83412 D46 -2.91696 0.00001 -0.00050 0.00061 0.00011 -2.91685 D47 1.26173 0.00002 -0.00024 0.00020 -0.00003 1.26170 D48 -3.04175 0.00002 -0.00127 0.00100 -0.00027 -3.04202 D49 0.09872 0.00001 -0.00169 0.00110 -0.00059 0.09812 D50 1.18174 0.00004 -0.00129 0.00107 -0.00021 1.18153 D51 -1.96098 0.00004 -0.00171 0.00117 -0.00053 -1.96151 D52 -0.94000 0.00006 -0.00126 0.00096 -0.00030 -0.94031 D53 2.20046 0.00005 -0.00168 0.00105 -0.00063 2.19983 D54 1.12600 -0.00001 -0.00033 -0.00014 -0.00047 1.12553 D55 -0.97324 -0.00002 -0.00022 -0.00036 -0.00058 -0.97381 D56 -3.06737 -0.00001 -0.00045 -0.00006 -0.00051 -3.06788 D57 -1.04284 0.00002 -0.00077 0.00056 -0.00020 -1.04304 D58 3.14111 0.00001 -0.00066 0.00034 -0.00031 3.14080 D59 1.04698 0.00001 -0.00088 0.00064 -0.00024 1.04674 D60 -3.11341 -0.00000 -0.00002 -0.00035 -0.00037 -3.11379 D61 1.07054 -0.00001 0.00009 -0.00057 -0.00048 1.07006 D62 -1.02360 -0.00001 -0.00014 -0.00027 -0.00041 -1.02401 D63 1.84549 -0.00001 -0.00723 0.00167 -0.00556 1.83993 D64 -1.29001 -0.00002 -0.00646 0.00072 -0.00574 -1.29575 D65 -2.27435 0.00001 -0.00713 0.00127 -0.00586 -2.28022 D66 0.87333 -0.00000 -0.00636 0.00032 -0.00603 0.86729 D67 -0.18636 0.00002 -0.00782 0.00199 -0.00582 -0.19218 D68 2.96132 0.00001 -0.00704 0.00105 -0.00600 2.95532 D69 0.00436 0.00004 -0.00083 0.00069 -0.00014 0.00421 D70 3.13785 0.00000 -0.00030 0.00004 -0.00026 3.13758 D71 -3.13615 0.00005 -0.00043 0.00060 0.00016 -3.13599 D72 -0.00266 0.00001 0.00010 -0.00006 0.00004 -0.00262 D73 -3.13953 -0.00001 0.00045 -0.00025 0.00021 -3.13932 D74 0.00886 -0.00001 0.00050 -0.00029 0.00021 0.00907 D75 0.00100 -0.00002 0.00006 -0.00016 -0.00010 0.00090 D76 -3.13380 -0.00001 0.00011 -0.00020 -0.00009 -3.13389 D77 3.13597 -0.00003 0.00029 -0.00039 -0.00011 3.13586 D78 -0.00278 -0.00003 0.00032 -0.00043 -0.00011 -0.00289 D79 0.00237 0.00000 -0.00024 0.00025 0.00001 0.00238 D80 -3.13639 0.00001 -0.00020 0.00022 0.00001 -3.13637 D81 0.00081 0.00001 -0.00008 0.00017 0.00010 0.00091 D82 -3.14086 0.00001 -0.00034 0.00029 -0.00005 -3.14091 D83 3.13548 0.00001 -0.00012 0.00021 0.00009 3.13557 D84 -0.00619 0.00001 -0.00039 0.00033 -0.00005 -0.00625 D85 0.00373 0.00001 -0.00060 0.00072 0.00013 0.00385 D86 -3.13543 -0.00001 -0.00028 -0.00040 -0.00068 -3.13611 D87 3.14145 0.00000 0.00041 0.00024 0.00065 -3.14109 D88 0.00229 -0.00002 0.00072 -0.00088 -0.00016 0.00214 D89 -3.03867 -0.00005 -0.00292 -0.00281 -0.00572 -3.04440 D90 0.10264 -0.00004 -0.00273 -0.00293 -0.00566 0.09698 D91 0.10694 -0.00004 -0.00396 -0.00231 -0.00627 0.10067 D92 -3.03494 -0.00004 -0.00377 -0.00243 -0.00620 -3.04114 D93 -3.14113 -0.00000 0.00024 -0.00019 0.00004 -3.14108 D94 -0.00037 -0.00001 0.00022 -0.00023 -0.00001 -0.00038 D95 -0.00240 -0.00001 0.00020 -0.00016 0.00004 -0.00236 D96 3.13836 -0.00002 0.00019 -0.00020 -0.00002 3.13835 D97 3.13960 -0.00000 -0.00009 -0.00001 -0.00010 3.13951 D98 -0.00115 0.00001 -0.00007 0.00003 -0.00004 -0.00119 D99 -0.00191 -0.00000 0.00018 -0.00013 0.00005 -0.00187 D100 3.14052 0.00001 0.00019 -0.00009 0.00010 3.14062 D101 -3.13821 -0.00000 -0.00007 -0.00015 -0.00023 -3.13843 D102 0.01100 -0.00001 -0.00022 -0.00045 -0.00067 0.01033 D103 0.00366 -0.00000 -0.00026 -0.00004 -0.00030 0.00337 D104 -3.13032 -0.00001 -0.00040 -0.00033 -0.00074 -3.13105 D105 3.13930 0.00000 0.00002 0.00019 0.00021 3.13951 D106 -0.00062 0.00000 -0.00005 0.00018 0.00014 -0.00048 D107 -0.00257 0.00000 0.00020 0.00007 0.00028 -0.00229 D108 3.14070 0.00000 0.00014 0.00007 0.00021 3.14090 D109 -0.00241 0.00000 0.00015 -0.00003 0.00013 -0.00228 D110 -3.14002 -0.00000 -0.00003 -0.00005 -0.00009 -3.14010 D111 3.13168 0.00001 0.00029 0.00027 0.00056 3.13224 D112 -0.00593 0.00001 0.00011 0.00024 0.00035 -0.00558 D113 0.00023 -0.00000 -0.00004 -0.00005 -0.00009 0.00014 D114 -3.14033 -0.00000 -0.00002 -0.00014 -0.00015 -3.14048 D115 3.14013 -0.00000 0.00003 -0.00004 -0.00002 3.14011 D116 -0.00043 -0.00000 0.00005 -0.00013 -0.00008 -0.00051 D117 0.00001 -0.00000 0.00001 0.00005 0.00006 0.00007 D118 -3.13969 -0.00000 -0.00009 0.00008 -0.00001 -3.13969 D119 3.13764 0.00000 0.00020 0.00008 0.00028 3.13791 D120 -0.00206 0.00000 0.00010 0.00011 0.00020 -0.00185 D121 0.00107 0.00000 -0.00007 -0.00001 -0.00008 0.00099 D122 3.14077 0.00000 0.00003 -0.00004 -0.00001 3.14076 D123 -3.14155 0.00000 -0.00009 0.00007 -0.00002 -3.14157 D124 -0.00185 0.00000 0.00001 0.00004 0.00005 -0.00180 Item Value Threshold Converged? Maximum Force 0.000191 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.048926 0.000006 NO RMS Displacement 0.008262 0.000004 NO Predicted change in Energy=-9.518202D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748701 -1.546981 2.607667 2 9 0 -3.560132 -0.962573 1.727429 3 9 0 -6.918139 -0.960409 -1.523208 4 8 0 -0.779061 0.324750 -1.203093 5 7 0 -2.197408 1.986987 0.815091 6 7 0 1.567479 -1.041401 0.238252 7 7 0 -1.988594 2.727637 -0.294519 8 7 0 -3.815920 3.452359 0.802689 9 7 0 8.665811 0.752042 -1.757252 10 6 0 -1.503533 -0.180556 -0.108406 11 6 0 -0.861211 -1.540229 0.280730 12 6 0 -1.387115 0.816416 1.064136 13 6 0 -2.966616 -0.395319 -0.486888 14 6 0 -0.772535 -2.470473 -0.925819 15 6 0 0.495391 -1.355315 0.894007 16 6 0 -3.929378 -0.777711 0.440226 17 6 0 -3.402116 -0.212163 -1.796258 18 6 0 2.660744 -0.928317 1.065411 19 6 0 -5.259288 -0.974491 0.127198 20 6 0 -4.727879 -0.398971 -2.163525 21 6 0 -3.295497 2.422039 1.445335 22 6 0 2.401665 -1.165741 2.388142 23 6 0 -5.632843 -0.777156 -1.190008 24 6 0 3.957920 -0.572906 0.480924 25 6 0 -2.984321 3.593692 -0.253897 26 6 0 5.128817 -0.553923 1.246346 27 6 0 4.032580 -0.243726 -0.876419 28 6 0 6.340213 -0.212744 0.677497 29 6 0 5.239324 0.098048 -1.456889 30 6 0 6.401788 0.115882 -0.680959 31 6 0 7.651130 0.466796 -1.273999 32 1 0 -1.513470 -1.981546 1.034966 33 1 0 -0.345645 1.119701 1.154756 34 1 0 -1.716025 0.379839 2.001998 35 1 0 -0.101035 -2.047989 -1.668804 36 1 0 -1.754533 -2.609281 -1.374945 37 1 0 -0.390039 -3.442929 -0.621263 38 1 0 -1.025001 1.260229 -1.295457 39 1 0 -2.672976 0.077906 -2.537743 40 1 0 -5.972061 -1.266902 0.882458 41 1 0 -5.058496 -0.255720 -3.181194 42 1 0 -3.664240 1.971148 2.351408 43 1 0 3.076270 -1.136688 3.226282 44 1 0 -3.106065 4.350732 -1.010319 45 1 0 5.098679 -0.813804 2.294888 46 1 0 3.128235 -0.259446 -1.465975 47 1 0 7.239683 -0.202007 1.275631 48 1 0 5.288340 0.352031 -2.505848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436484 0.000000 3 F 8.728610 4.673634 0.000000 4 O 4.512131 4.240225 6.280317 0.000000 5 N 4.937794 3.374801 6.036563 2.974526 0.000000 6 N 2.557369 5.340061 8.666891 3.074101 4.866030 7 N 5.847036 4.491732 6.277880 2.839427 1.350334 8 N 7.006219 4.517986 5.874187 4.798709 2.183358 9 N 9.328379 12.827961 15.679501 9.470760 11.231721 10 C 3.783745 2.865560 5.650468 1.406603 2.456125 11 C 2.829576 3.116215 6.346397 2.384664 3.809490 12 C 3.539751 2.885612 6.359534 2.398289 1.445280 13 C 4.970530 2.361617 4.124054 2.411813 2.821739 14 C 3.956327 4.133302 6.356541 2.808949 4.992993 15 C 1.742852 4.158858 7.807644 2.974000 4.292828 16 C 5.212869 1.351817 3.580662 3.720270 3.283870 17 C 6.197223 3.606169 3.605114 2.742359 3.620321 18 C 2.533221 6.256096 9.922549 4.306802 5.671269 19 C 6.525059 2.334097 2.340049 4.850786 4.314934 20 C 7.353579 4.101318 2.349991 4.127876 4.579109 21 C 5.784434 3.406642 5.777260 4.212510 1.338760 22 C 1.710505 6.001736 10.109380 5.023500 5.793587 23 C 7.465860 3.583567 1.340369 4.977304 4.843875 24 C 3.971265 7.630643 11.065955 5.106926 6.674787 25 C 6.967820 5.001676 6.150277 4.055876 2.084100 26 C 4.693056 8.711846 12.367894 6.455606 7.766323 27 C 4.961975 8.058911 10.993190 4.856107 6.830083 28 C 6.063889 9.984058 13.460535 7.383060 8.817523 29 C 6.276339 9.417814 12.203632 6.027999 8.002185 30 C 6.748153 10.305496 13.389856 7.202836 8.926666 31 C 8.171056 11.693762 14.641128 8.431686 10.181796 32 H 2.789203 2.388856 6.066088 3.296553 4.033035 33 H 3.227961 3.872562 7.395676 2.525718 2.072819 34 H 3.186588 2.297430 6.425366 3.339692 2.055091 35 H 4.388766 4.967683 6.904848 2.511274 5.181268 36 H 4.822433 3.949247 5.422507 3.096710 5.110584 37 H 3.913737 4.660258 7.042194 3.832135 5.900311 38 H 5.124532 4.528309 6.301760 0.971669 2.521335 39 H 6.389317 4.478988 4.486511 2.330051 3.887449 40 H 6.944309 2.573712 2.603120 5.818086 4.984008 41 H 8.300711 5.180668 2.589165 4.750094 5.402394 42 H 5.649508 3.001151 5.847609 4.865117 2.124174 43 H 2.443073 6.805785 11.066930 6.051342 6.586567 44 H 7.920357 5.994385 6.557681 4.654099 3.121710 45 H 4.422408 8.678661 12.609650 6.933975 7.954062 46 H 4.890245 7.444896 10.070961 3.959465 6.213871 47 H 6.761371 10.835986 14.451734 8.409626 9.698581 48 H 7.096661 9.896679 12.316095 6.205745 8.350935 6 7 8 9 10 6 N 0.000000 7 N 5.209141 0.000000 8 N 7.035158 2.251268 0.000000 9 N 7.588465 10.934300 13.024539 0.000000 10 C 3.208168 2.954236 4.401738 10.344274 0.000000 11 C 2.479751 4.451582 5.824833 10.008598 1.553291 12 C 3.586529 2.420845 3.593834 10.441537 1.543490 13 C 4.636946 3.278169 4.145956 11.757705 1.526428 14 C 2.978753 5.375657 6.879671 10.007910 2.538945 15 C 1.295349 4.924762 6.458287 8.844540 2.525983 16 C 5.506883 4.073569 4.247087 12.876639 2.557795 17 C 5.433575 3.591057 4.511594 12.106447 2.540562 18 C 1.375576 6.068917 7.823459 6.844842 4.390694 19 C 6.827997 4.957927 4.704955 14.157699 3.845976 20 C 6.768514 4.557691 4.945992 13.449194 3.829834 21 C 6.091059 2.197380 1.321133 12.494733 3.521186 22 C 2.309406 6.452088 7.905623 7.752529 4.738557 23 C 7.345364 5.134786 5.016059 14.391376 4.310103 24 C 2.447976 6.845139 8.760073 5.378583 5.507152 25 C 6.514997 1.320293 1.352001 12.085554 4.056951 26 C 3.733232 7.987518 9.810986 4.820526 6.779589 27 C 2.820550 6.739595 8.836255 4.820192 5.589489 28 C 4.864011 8.885926 10.797948 3.502459 7.883085 29 C 4.201701 7.778730 9.917385 3.501248 6.882016 30 C 5.055176 8.795971 10.850569 2.586292 7.931570 31 C 6.447665 9.949626 12.029940 1.159515 9.251245 32 H 3.318263 4.916267 5.906145 10.903520 2.133298 33 H 3.028264 2.717562 4.196195 9.477410 2.151035 34 H 3.989000 3.295519 3.910023 11.047761 2.193855 35 H 2.726540 5.315839 7.082547 9.203564 2.808762 36 H 4.012034 5.450211 6.762757 10.955740 2.750604 37 H 3.215272 6.382634 7.830025 10.044733 3.485106 38 H 3.790873 2.020810 4.122727 9.715109 1.927161 39 H 5.190420 3.538575 4.883825 11.385593 2.708520 40 H 7.570370 5.762779 5.189097 15.010379 4.704221 41 H 7.497563 5.163101 5.582577 13.834732 4.699515 42 H 6.396230 3.221956 2.148378 13.053638 3.917801 43 H 3.348709 7.278867 8.627598 7.723074 5.745340 44 H 7.244035 2.096556 2.144287 12.332296 4.890207 45 H 4.092790 8.335243 9.994843 5.621044 7.054505 46 H 2.439633 6.039612 8.194243 5.636727 4.827266 47 H 5.827061 9.808633 11.653516 3.484598 8.852110 48 H 4.828721 7.967888 10.170840 3.482487 7.222251 11 12 13 14 15 11 C 0.000000 12 C 2.538518 0.000000 13 C 2.516502 2.523648 0.000000 14 C 1.526099 3.891178 3.051707 0.000000 15 C 1.500224 2.879095 3.848890 2.482535 0.000000 16 C 3.165521 3.064899 1.390206 3.833690 4.485324 17 C 3.540315 3.646924 1.391997 3.573839 4.871846 18 C 3.659826 4.407863 5.861817 4.258010 2.213698 19 C 4.436971 4.367942 2.443130 4.845385 5.818019 20 C 4.714655 4.801631 2.431702 4.633334 6.127451 21 C 4.793915 2.522947 3.432078 5.993696 5.379889 22 C 3.902280 4.476248 6.138224 4.770766 2.429456 23 C 5.051120 5.064271 2.783692 5.153611 6.498664 24 C 4.919331 5.553355 6.994097 5.287428 3.573781 25 C 5.581269 3.464324 3.995849 6.489806 6.157821 26 C 6.147003 6.660961 8.280416 6.573995 4.715401 27 C 5.193179 5.853439 7.011666 5.296223 4.108740 28 C 7.333495 7.805143 9.381161 7.632768 5.959386 29 C 6.551320 7.126101 8.277787 6.559099 5.490344 30 C 7.511238 8.012685 9.384348 7.630209 6.287326 31 C 8.882865 9.342323 10.681728 8.927873 7.695774 32 H 1.090447 2.800965 2.635107 2.152373 2.108923 33 H 2.846920 1.088510 3.443802 4.171376 2.626983 34 H 2.716639 1.085526 2.891263 4.193634 3.021385 35 H 2.153223 4.162665 3.512805 1.086936 2.720942 36 H 2.163829 4.221316 2.675708 1.088716 3.432599 37 H 2.157745 4.687936 3.993085 1.088451 2.727299 38 H 3.217726 2.428122 2.676658 3.757461 3.734491 39 H 3.720839 3.895173 2.125129 3.564297 4.885651 40 H 5.153404 5.039340 3.415767 5.635026 6.468066 41 H 5.590357 5.714135 3.413904 5.325534 6.975818 42 H 4.947165 2.859330 3.760687 6.231386 5.521947 43 H 4.933851 5.330225 7.131180 5.816548 3.485433 44 H 6.435029 4.444046 4.776864 7.209809 7.011128 45 H 6.332837 6.799845 8.541803 6.898454 4.842103 46 H 4.539501 5.286524 6.174487 4.516240 3.701664 47 H 8.270741 8.689279 10.359169 8.613243 6.852827 48 H 7.011607 7.584335 8.531062 6.870023 6.119346 16 17 18 19 20 16 C 0.000000 17 C 2.366370 0.000000 18 C 6.621423 6.742425 0.000000 19 C 1.380350 2.780273 7.975542 0.000000 20 C 2.749648 1.388320 8.080717 2.420957 0.000000 21 C 3.413276 4.178314 6.844416 4.138886 4.799342 22 C 6.635289 7.218198 1.368616 7.989909 8.493292 23 C 2.357849 2.379685 8.596124 1.383299 1.381926 24 C 7.890062 7.712705 1.466495 9.232730 9.081105 25 C 4.525937 4.127707 7.352271 5.117520 4.756893 26 C 9.096747 9.063721 2.502857 10.456676 10.430996 27 C 8.087736 7.491448 2.474127 9.374437 8.855867 28 C 10.287856 10.051489 3.768423 11.637504 11.428418 29 C 9.403781 8.653663 3.750267 10.671481 10.004574 30 C 10.430175 9.872590 4.258588 11.739792 11.239776 31 C 11.772661 11.086387 5.685344 13.065969 12.441088 32 H 2.763973 3.835821 4.305146 3.983635 4.802844 33 H 4.117507 4.452455 3.638782 5.439246 5.702748 34 H 2.945842 4.197632 4.663108 4.231287 5.198980 35 H 4.551683 3.779369 4.044382 5.566470 4.936769 36 H 3.373343 2.939082 5.317485 4.148768 3.787890 37 H 4.555992 4.570674 4.298304 5.510259 5.519158 38 H 3.949836 2.840672 4.893685 4.994708 4.149433 39 H 3.343490 1.079623 6.514889 3.859852 2.142446 40 H 2.146492 3.859095 8.641379 1.078873 3.402838 41 H 3.829108 2.159524 8.835876 3.391521 1.079573 42 H 3.358443 4.694538 7.075740 4.020955 5.208975 43 H 7.547853 8.249251 2.210304 8.894501 9.513096 44 H 5.392852 4.639543 8.089072 5.855623 5.149742 45 H 9.216664 9.453198 2.732811 10.583581 10.798647 46 H 7.328855 6.538869 2.659672 8.567382 7.888256 47 H 11.215047 11.076303 4.640949 12.575369 12.453479 48 H 9.742791 8.737611 4.614915 10.951942 10.050165 21 22 23 24 25 21 C 0.000000 22 C 6.798435 0.000000 23 C 4.758473 8.803833 0.000000 24 C 7.906443 2.531968 9.737374 0.000000 25 C 2.087340 7.657769 5.195699 8.129896 0.000000 26 C 8.936723 3.019168 11.036257 1.399011 9.234525 27 C 8.136188 3.763955 9.685209 1.398683 8.021858 28 C 10.018910 4.398485 12.130960 2.417370 10.114513 29 C 9.309512 4.943049 10.910601 2.418118 9.016377 30 C 10.191998 5.202204 12.078451 2.792292 10.018812 31 C 11.447550 6.605554 13.342354 4.219068 11.132426 32 H 4.768185 4.221956 4.834283 5.676913 5.908287 33 H 3.237615 3.780503 6.086908 4.673290 3.881694 34 H 2.641058 4.415122 5.183531 5.951054 4.126316 35 H 6.315346 4.847750 5.696065 4.824139 6.491831 36 H 5.970153 5.789526 4.293269 6.342176 6.422305 37 H 6.863699 4.694222 5.909044 5.325091 7.508614 38 H 3.743915 5.585363 5.039272 5.598698 3.220067 39 H 4.663411 7.180737 3.362786 7.314690 4.204004 40 H 4.592288 8.508619 2.156394 9.962298 5.817497 41 H 5.628795 9.354125 2.136959 9.736913 5.262057 42 H 1.077146 6.829101 4.895938 8.250348 3.143653 43 H 7.512372 1.076297 9.771465 2.938051 8.439129 44 H 3.128254 8.503887 5.719452 8.738758 1.077082 45 H 9.036295 2.721478 11.283236 2.156346 9.552864 46 H 7.545225 4.025357 8.780699 2.139404 7.326606 47 H 10.858381 5.056964 13.119150 3.396925 11.012586 48 H 9.673625 5.881127 11.057971 3.397989 9.166055 26 27 28 29 30 26 C 0.000000 27 C 2.409168 0.000000 28 C 1.381113 2.782226 0.000000 29 C 2.782940 1.382022 2.421600 0.000000 30 C 2.404912 2.404302 1.398996 1.397751 0.000000 31 C 3.708918 3.709018 2.447165 2.446678 1.426777 32 H 6.797262 6.118177 8.058336 7.492281 8.366296 33 H 5.725307 5.015323 6.834024 6.249508 7.064373 34 H 6.949445 6.459147 8.185868 7.773042 8.553761 35 H 6.171036 4.579303 7.096684 5.759325 6.924224 36 H 7.646971 6.271767 8.687970 7.500026 8.627497 37 H 6.503237 5.464390 7.577411 6.702724 7.667960 38 H 6.900825 5.293071 7.765859 6.373264 7.539518 39 H 8.694050 6.915774 9.573913 7.985809 9.262852 40 H 11.129701 10.209475 12.359018 11.533897 12.548645 41 H 11.111858 9.378689 12.034197 10.447176 11.735731 42 H 9.214933 8.635136 10.375954 9.863319 10.675307 43 H 2.910791 4.306282 4.243029 5.304287 5.281527 44 H 9.846901 8.490419 10.625732 9.377113 10.413534 45 H 1.080688 3.393928 2.125708 3.863559 3.379064 46 H 3.383154 1.079659 3.861794 2.141163 3.387221 47 H 2.140201 3.862457 1.080244 3.399726 2.152061 48 H 3.863309 2.141704 3.399866 1.080382 2.150756 31 32 33 34 35 31 C 0.000000 32 H 9.762971 0.000000 33 H 8.382932 3.316006 0.000000 34 H 9.923876 2.559750 1.772895 0.000000 35 H 8.159417 3.051189 4.250481 4.687998 0.000000 36 H 9.896411 2.501965 4.721192 4.509996 1.770722 37 H 8.965066 2.478070 4.896305 4.822166 1.768253 38 H 8.712362 4.022261 2.546531 3.482214 3.455056 39 H 10.408432 4.283695 4.487356 4.649319 3.448096 40 H 13.901343 4.518075 6.117726 4.698825 6.448874 41 H 12.872219 5.772495 6.550055 6.200123 5.484156 42 H 11.976821 4.688563 3.629050 2.539663 6.709098 43 H 6.614607 5.155713 4.592604 5.173473 5.906573 44 H 11.439918 6.842316 4.769385 5.174384 7.099819 45 H 4.570766 6.831658 5.888889 6.924649 6.653653 46 H 4.584851 5.546690 4.564880 5.991860 3.697055 47 H 2.667808 8.935456 7.700567 9.003937 8.121792 48 H 2.667096 8.015457 6.762479 8.329620 5.958700 36 37 38 39 40 36 H 0.000000 37 H 1.767724 0.000000 38 H 3.938483 4.793476 0.000000 39 H 3.068649 4.613130 2.378442 0.000000 40 H 4.968439 6.176992 5.966834 4.938648 0.000000 41 H 4.440491 6.205323 4.703530 2.493199 4.286066 42 H 6.205885 6.990664 4.557479 5.335801 4.238964 43 H 6.832019 5.669008 6.558335 8.231225 9.347875 44 H 7.099392 8.262524 3.736755 4.558249 6.584402 45 H 7.978593 6.748501 7.395380 9.195004 11.169671 46 H 5.419543 4.819373 4.425817 5.909023 9.452275 47 H 9.680726 8.503790 8.778020 10.624547 13.260421 48 H 7.723365 7.085010 6.492159 7.966097 11.870054 41 42 43 44 45 41 H 0.000000 42 H 6.124752 0.000000 43 H 10.392607 7.473856 0.000000 44 H 5.453814 4.156343 9.288801 0.000000 45 H 11.552798 9.194993 2.249864 10.242785 0.000000 46 H 8.364482 8.104670 4.773838 7.767101 4.281829 47 H 13.080955 11.170292 4.691767 11.532020 2.448894 48 H 10.386648 10.313251 6.321933 9.417655 4.943906 46 47 48 46 H 0.000000 47 H 4.942035 0.000000 48 H 2.474124 4.291186 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900976 0.0620141 0.0603102 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4562674226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4164453472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000125 -0.000301 -0.000263 Rot= 1.000000 0.000097 -0.000022 0.000052 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40627200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1653 1500. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2222 2031. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912035 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000082630 -0.000043938 0.000204903 2 9 -0.000032109 0.000028906 0.000095433 3 9 0.000088135 0.000008824 0.000015908 4 8 -0.000077330 -0.000067241 0.000044945 5 7 0.000061410 -0.000135296 -0.000072754 6 7 -0.000148991 0.000015284 -0.000032242 7 7 0.000054947 -0.000038438 0.000108057 8 7 -0.000110993 0.000055897 0.000077089 9 7 0.000114913 0.000017798 -0.000014436 10 6 0.000033371 0.000173424 -0.000056597 11 6 0.000008496 -0.000152961 0.000009131 12 6 -0.000018064 0.000022054 0.000006388 13 6 0.000023516 -0.000057320 0.000204236 14 6 0.000004445 0.000004377 0.000030588 15 6 0.000019758 0.000044679 -0.000201298 16 6 -0.000003333 0.000016017 -0.000197022 17 6 -0.000133958 -0.000012599 -0.000167115 18 6 0.000103491 -0.000021459 0.000060390 19 6 0.000042864 -0.000004591 0.000038551 20 6 0.000153831 0.000049015 0.000000563 21 6 -0.000071828 0.000204203 -0.000038861 22 6 -0.000061952 0.000013102 -0.000091746 23 6 -0.000171013 -0.000040619 0.000029578 24 6 -0.000041859 0.000009246 0.000028231 25 6 0.000022037 -0.000066724 0.000001828 26 6 -0.000029138 -0.000007035 0.000065036 27 6 0.000023579 -0.000024375 -0.000032191 28 6 0.000085627 0.000009376 0.000014162 29 6 -0.000035560 0.000022419 -0.000076196 30 6 0.000044001 -0.000003004 0.000030204 31 6 -0.000183204 -0.000009940 0.000012499 32 1 -0.000012249 0.000067503 -0.000042728 33 1 -0.000014847 -0.000002315 -0.000006293 34 1 0.000073950 0.000007461 -0.000013588 35 1 0.000027117 0.000010072 -0.000035388 36 1 0.000031283 0.000002067 0.000015152 37 1 0.000006392 0.000007408 -0.000004117 38 1 -0.000001066 -0.000028547 0.000013069 39 1 0.000011391 0.000020955 0.000015361 40 1 -0.000008939 -0.000003365 0.000004257 41 1 -0.000002981 -0.000006744 -0.000009501 42 1 0.000041102 -0.000071790 -0.000038584 43 1 -0.000003736 -0.000030562 0.000007483 44 1 -0.000006070 -0.000009316 0.000020990 45 1 0.000007843 0.000021247 -0.000031250 46 1 0.000026128 0.000013329 0.000000611 47 1 -0.000014897 -0.000002520 -0.000001164 48 1 -0.000008141 -0.000003963 0.000008432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204903 RMS 0.000067287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172790 RMS 0.000036500 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.06D-07 DEPred=-9.52D-07 R= 5.31D-01 Trust test= 5.31D-01 RLast= 2.03D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00384 0.00447 0.00655 0.00896 Eigenvalues --- 0.00997 0.01134 0.01322 0.01558 0.01724 Eigenvalues --- 0.01733 0.01757 0.01768 0.01842 0.02028 Eigenvalues --- 0.02115 0.02120 0.02182 0.02188 0.02197 Eigenvalues --- 0.02223 0.02226 0.02229 0.02238 0.02256 Eigenvalues --- 0.02260 0.02285 0.02289 0.02314 0.02318 Eigenvalues --- 0.02331 0.02370 0.02443 0.02526 0.02575 Eigenvalues --- 0.02621 0.02982 0.03972 0.04834 0.04894 Eigenvalues --- 0.05468 0.05660 0.05678 0.05749 0.05955 Eigenvalues --- 0.06680 0.07099 0.07889 0.09259 0.12686 Eigenvalues --- 0.15413 0.15956 0.15979 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16003 0.16012 0.16068 0.16265 0.16856 Eigenvalues --- 0.17515 0.18508 0.19000 0.22036 0.22345 Eigenvalues --- 0.22416 0.22839 0.23229 0.23638 0.24003 Eigenvalues --- 0.24254 0.24427 0.24848 0.24924 0.24995 Eigenvalues --- 0.24997 0.25061 0.25198 0.25514 0.25750 Eigenvalues --- 0.27284 0.27907 0.28986 0.29377 0.29999 Eigenvalues --- 0.31102 0.32014 0.32896 0.33741 0.34900 Eigenvalues --- 0.34974 0.34988 0.35029 0.35312 0.35409 Eigenvalues --- 0.35853 0.35934 0.35961 0.35980 0.36035 Eigenvalues --- 0.36084 0.36149 0.36252 0.36344 0.36488 Eigenvalues --- 0.36507 0.40132 0.41351 0.42128 0.42900 Eigenvalues --- 0.43487 0.44014 0.45931 0.46371 0.46489 Eigenvalues --- 0.47305 0.47672 0.48026 0.48039 0.48135 Eigenvalues --- 0.48469 0.48821 0.49257 0.49564 0.52758 Eigenvalues --- 0.53288 0.53720 0.55499 0.57145 0.60953 Eigenvalues --- 0.63682 0.65705 1.28679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.45127402D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36721 -0.46760 0.02466 -0.10412 -0.14133 RFO-DIIS coefs: 0.09133 0.18919 -0.00061 0.04127 Iteration 1 RMS(Cart)= 0.00878316 RMS(Int)= 0.00001125 Iteration 2 RMS(Cart)= 0.00002601 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29351 0.00017 0.00074 0.00004 0.00079 3.29430 R2 3.23239 -0.00006 0.00025 -0.00024 0.00001 3.23239 R3 2.55456 0.00008 0.00037 -0.00005 0.00032 2.55489 R4 2.53293 -0.00009 -0.00052 0.00013 -0.00039 2.53254 R5 2.65810 -0.00012 -0.00027 -0.00009 -0.00036 2.65774 R6 1.83619 -0.00003 -0.00009 -0.00002 -0.00011 1.83608 R7 2.55176 -0.00013 -0.00001 -0.00018 -0.00019 2.55157 R8 2.73118 -0.00004 -0.00060 0.00019 -0.00041 2.73077 R9 2.52989 0.00009 0.00032 -0.00004 0.00027 2.53016 R10 2.44785 -0.00006 -0.00036 0.00012 -0.00024 2.44761 R11 2.59946 0.00009 0.00010 0.00009 0.00019 2.59965 R12 2.49499 0.00004 -0.00001 0.00005 0.00004 2.49503 R13 2.49658 -0.00002 -0.00032 0.00012 -0.00020 2.49638 R14 2.55491 0.00005 0.00009 0.00005 0.00013 2.55504 R15 2.19117 0.00011 -0.00001 0.00006 0.00006 2.19122 R16 2.93529 0.00006 0.00058 -0.00011 0.00047 2.93576 R17 2.91677 -0.00000 -0.00024 0.00024 -0.00000 2.91677 R18 2.88453 0.00002 0.00023 -0.00006 0.00017 2.88470 R19 2.88391 -0.00002 0.00021 -0.00020 0.00001 2.88392 R20 2.83501 -0.00003 0.00001 -0.00007 -0.00005 2.83496 R21 2.06065 -0.00005 0.00015 -0.00014 0.00001 2.06065 R22 2.05699 -0.00001 0.00003 -0.00005 -0.00002 2.05697 R23 2.05135 -0.00004 -0.00011 -0.00006 -0.00017 2.05118 R24 2.62711 -0.00003 -0.00031 0.00012 -0.00019 2.62691 R25 2.63049 0.00013 0.00035 0.00001 0.00036 2.63085 R26 2.05401 0.00004 0.00003 0.00007 0.00009 2.05411 R27 2.05738 -0.00004 -0.00010 -0.00000 -0.00010 2.05728 R28 2.05687 -0.00000 -0.00003 0.00001 -0.00002 2.05685 R29 2.60848 -0.00002 -0.00013 0.00003 -0.00009 2.60839 R30 2.62354 -0.00010 -0.00020 -0.00006 -0.00026 2.62329 R31 2.04019 0.00000 -0.00003 0.00004 0.00000 2.04019 R32 2.58631 -0.00004 -0.00014 0.00001 -0.00013 2.58618 R33 2.77127 -0.00001 0.00009 -0.00008 0.00001 2.77129 R34 2.61406 0.00000 0.00018 -0.00010 0.00008 2.61414 R35 2.03877 0.00001 0.00004 -0.00000 0.00004 2.03881 R36 2.61146 0.00008 0.00020 0.00003 0.00023 2.61169 R37 2.04010 0.00001 0.00007 -0.00002 0.00005 2.04015 R38 2.03551 -0.00002 -0.00000 -0.00005 -0.00005 2.03546 R39 2.03391 0.00000 0.00006 -0.00003 0.00004 2.03394 R40 2.64375 0.00003 -0.00006 0.00007 0.00000 2.64375 R41 2.64313 0.00004 0.00031 -0.00011 0.00021 2.64333 R42 2.03539 -0.00002 -0.00001 -0.00003 -0.00004 2.03535 R43 2.60993 0.00003 -0.00008 0.00009 0.00002 2.60994 R44 2.04220 -0.00003 0.00002 -0.00008 -0.00006 2.04215 R45 2.61164 -0.00002 -0.00019 0.00007 -0.00012 2.61153 R46 2.04026 -0.00002 -0.00007 -0.00000 -0.00008 2.04018 R47 2.64372 0.00002 0.00017 -0.00007 0.00009 2.64381 R48 2.04137 -0.00001 0.00004 -0.00005 -0.00001 2.04136 R49 2.64137 0.00004 0.00004 0.00005 0.00009 2.64145 R50 2.04163 -0.00001 0.00007 -0.00006 0.00001 2.04164 R51 2.69622 -0.00006 -0.00009 -0.00005 -0.00014 2.69608 A1 1.56055 -0.00004 -0.00015 -0.00008 -0.00023 1.56032 A2 1.86447 -0.00002 0.00005 -0.00019 -0.00014 1.86433 A3 2.09340 -0.00002 -0.00032 0.00006 -0.00027 2.09314 A4 1.91287 -0.00003 0.00004 -0.00009 -0.00005 1.91282 A5 2.26782 0.00005 0.00030 0.00012 0.00042 2.26824 A6 1.95336 -0.00002 0.00029 -0.00021 0.00008 1.95344 A7 1.79044 -0.00000 0.00003 -0.00009 -0.00006 1.79038 A8 1.79197 -0.00012 0.00028 -0.00048 -0.00020 1.79177 A9 1.87176 -0.00002 0.00095 -0.00070 0.00025 1.87201 A10 1.89687 0.00004 0.00019 -0.00003 0.00016 1.89703 A11 1.92970 -0.00004 0.00021 -0.00070 -0.00050 1.92921 A12 1.92186 -0.00004 -0.00111 0.00059 -0.00052 1.92135 A13 1.91274 0.00002 -0.00065 0.00018 -0.00047 1.91227 A14 1.93001 0.00003 0.00041 0.00063 0.00104 1.93105 A15 1.93857 0.00005 0.00044 -0.00018 0.00026 1.93883 A16 1.94814 -0.00001 -0.00032 0.00010 -0.00022 1.94792 A17 1.85479 -0.00003 -0.00061 0.00007 -0.00055 1.85425 A18 1.92387 -0.00005 -0.00006 -0.00024 -0.00030 1.92357 A19 1.91230 0.00002 0.00044 0.00005 0.00050 1.91280 A20 1.88391 0.00003 0.00011 0.00021 0.00032 1.88424 A21 1.92832 0.00004 -0.00013 0.00033 0.00020 1.92852 A22 1.90191 -0.00001 0.00011 -0.00030 -0.00019 1.90172 A23 1.88046 0.00001 0.00047 0.00009 0.00056 1.88102 A24 1.89165 -0.00000 -0.00032 -0.00007 -0.00039 1.89126 A25 1.95379 -0.00002 -0.00008 0.00020 0.00012 1.95391 A26 1.90713 -0.00001 -0.00004 -0.00027 -0.00030 1.90683 A27 2.13783 0.00013 0.00025 0.00047 0.00072 2.13856 A28 2.11134 -0.00009 -0.00011 -0.00041 -0.00052 2.11082 A29 2.03402 -0.00004 -0.00014 -0.00006 -0.00020 2.03381 A30 1.91707 0.00001 -0.00037 0.00022 -0.00015 1.91692 A31 1.92992 -0.00000 0.00020 -0.00011 0.00009 1.93001 A32 1.92176 -0.00001 -0.00001 -0.00004 -0.00004 1.92171 A33 1.90160 -0.00000 0.00015 -0.00005 0.00010 1.90170 A34 1.89804 -0.00001 0.00005 -0.00004 0.00001 1.89805 A35 1.89493 0.00000 -0.00002 0.00002 0.00000 1.89493 A36 1.98681 0.00001 -0.00017 0.00014 -0.00003 1.98678 A37 2.11743 0.00001 0.00032 -0.00011 0.00021 2.11764 A38 2.17893 -0.00002 -0.00015 -0.00003 -0.00018 2.17875 A39 2.07540 0.00004 -0.00015 0.00024 0.00009 2.07549 A40 2.04835 -0.00008 -0.00001 -0.00027 -0.00028 2.04807 A41 2.15941 0.00003 0.00016 0.00002 0.00019 2.15959 A42 2.12927 0.00001 0.00002 0.00004 0.00006 2.12934 A43 2.06019 -0.00002 -0.00054 0.00010 -0.00044 2.05975 A44 2.09370 0.00001 0.00052 -0.00014 0.00038 2.09408 A45 2.00033 -0.00001 -0.00009 0.00000 -0.00009 2.00025 A46 2.07518 0.00006 -0.00008 0.00022 0.00014 2.07532 A47 2.20767 -0.00005 0.00016 -0.00022 -0.00005 2.20762 A48 2.04405 0.00001 0.00011 -0.00005 0.00007 2.04411 A49 2.11345 0.00000 0.00006 -0.00001 0.00004 2.11349 A50 2.12569 -0.00001 -0.00017 0.00006 -0.00011 2.12557 A51 2.06669 0.00001 0.00013 -0.00003 0.00010 2.06679 A52 2.12230 -0.00000 0.00016 -0.00008 0.00008 2.12237 A53 2.09420 -0.00001 -0.00029 0.00010 -0.00018 2.09402 A54 1.92574 0.00009 -0.00020 0.00035 0.00015 1.92590 A55 2.14214 -0.00012 -0.00041 -0.00031 -0.00072 2.14141 A56 2.21528 0.00003 0.00061 -0.00003 0.00058 2.21585 A57 1.92371 0.00006 0.00011 0.00015 0.00026 1.92397 A58 2.10805 -0.00005 0.00013 -0.00023 -0.00010 2.10795 A59 2.25143 -0.00002 -0.00024 0.00008 -0.00017 2.25126 A60 2.06708 0.00002 0.00016 -0.00002 0.00015 2.06722 A61 2.08317 0.00000 0.00013 -0.00005 0.00008 2.08324 A62 2.13294 -0.00002 -0.00029 0.00007 -0.00022 2.13272 A63 2.12415 -0.00003 -0.00005 -0.00009 -0.00014 2.12401 A64 2.08407 0.00003 -0.00013 0.00017 0.00004 2.08411 A65 2.07496 0.00000 0.00019 -0.00008 0.00010 2.07506 A66 2.00353 0.00007 -0.00016 0.00032 0.00016 2.00369 A67 2.12314 -0.00003 0.00006 -0.00011 -0.00005 2.12309 A68 2.15650 -0.00004 0.00010 -0.00022 -0.00012 2.15639 A69 2.10843 -0.00000 -0.00012 0.00007 -0.00005 2.10838 A70 2.09930 0.00001 0.00000 0.00002 0.00002 2.09932 A71 2.07544 -0.00001 0.00012 -0.00009 0.00003 2.07547 A72 2.10879 0.00002 -0.00014 0.00010 -0.00004 2.10875 A73 2.07348 0.00001 -0.00011 0.00009 -0.00002 2.07346 A74 2.10092 -0.00002 0.00024 -0.00018 0.00006 2.10098 A75 2.09045 -0.00002 -0.00001 -0.00007 -0.00008 2.09037 A76 2.09987 0.00000 0.00005 -0.00002 0.00003 2.09990 A77 2.09287 0.00002 -0.00004 0.00009 0.00005 2.09291 A78 2.08999 -0.00003 -0.00000 -0.00007 -0.00007 2.08992 A79 2.10082 0.00000 0.00005 -0.00002 0.00004 2.10085 A80 2.09238 0.00002 -0.00005 0.00009 0.00004 2.09241 A81 2.09375 0.00003 0.00008 0.00006 0.00014 2.09389 A82 2.09430 -0.00002 -0.00017 -0.00001 -0.00018 2.09412 A83 2.09513 -0.00001 0.00009 -0.00005 0.00004 2.09517 A84 3.14284 -0.00009 0.00153 -0.00232 -0.00079 3.14205 A85 3.14173 0.00002 -0.00001 0.00039 0.00038 3.14211 D1 0.00559 0.00001 0.00030 -0.00018 0.00012 0.00571 D2 -3.13070 0.00000 -0.00000 0.00000 -0.00000 -3.13070 D3 -0.00507 -0.00001 -0.00024 0.00020 -0.00005 -0.00512 D4 3.13505 0.00001 -0.00006 0.00030 0.00023 3.13528 D5 -2.89016 0.00001 0.00127 -0.00107 0.00020 -2.88996 D6 -0.81291 -0.00002 0.00059 -0.00078 -0.00019 -0.81310 D7 1.30848 0.00002 0.00136 -0.00047 0.00090 1.30938 D8 3.02586 0.00001 0.00063 -0.00031 0.00032 3.02618 D9 0.01482 -0.00002 0.00051 -0.00097 -0.00046 0.01436 D10 -1.00818 -0.00003 -0.00263 -0.00052 -0.00315 -1.01133 D11 1.06833 -0.00002 -0.00303 -0.00059 -0.00362 1.06470 D12 3.13569 -0.00004 -0.00275 -0.00103 -0.00378 3.13191 D13 1.97277 -0.00001 -0.00252 0.00027 -0.00224 1.97052 D14 -2.23390 -0.00000 -0.00292 0.00020 -0.00272 -2.23663 D15 -0.16654 -0.00002 -0.00264 -0.00024 -0.00288 -0.16942 D16 -0.02114 0.00001 -0.00063 0.00102 0.00039 -0.02075 D17 3.12801 -0.00001 -0.00097 0.00010 -0.00087 3.12714 D18 -3.01507 -0.00001 -0.00070 0.00028 -0.00042 -3.01549 D19 0.13408 -0.00003 -0.00104 -0.00063 -0.00168 0.13240 D20 -0.00439 -0.00001 -0.00028 0.00012 -0.00016 -0.00455 D21 3.13167 -0.00000 0.00005 -0.00008 -0.00003 3.13164 D22 0.00033 0.00000 0.00008 0.00004 0.00012 0.00046 D23 -3.13819 0.00001 0.00086 -0.00007 0.00079 -3.13740 D24 -0.00414 0.00002 -0.00024 0.00063 0.00039 -0.00375 D25 3.13237 0.00000 -0.00018 0.00028 0.00010 3.13247 D26 0.01718 -0.00000 0.00045 -0.00059 -0.00014 0.01704 D27 -3.13236 0.00002 0.00080 0.00038 0.00118 -3.13118 D28 -0.00798 -0.00001 -0.00013 -0.00004 -0.00017 -0.00815 D29 3.13880 0.00000 -0.00018 0.00031 0.00013 3.13893 D30 -0.92994 0.00006 0.00486 0.00074 0.00561 -0.92433 D31 1.22480 0.00002 0.00487 0.00038 0.00525 1.23005 D32 -3.00864 0.00003 0.00446 0.00073 0.00520 -3.00344 D33 -2.99101 0.00004 0.00469 0.00086 0.00555 -2.98546 D34 -0.83627 0.00001 0.00470 0.00050 0.00519 -0.83108 D35 1.21348 0.00001 0.00429 0.00085 0.00514 1.21862 D36 1.16545 0.00001 0.00530 -0.00041 0.00489 1.17034 D37 -2.96300 -0.00002 0.00531 -0.00078 0.00454 -2.95846 D38 -0.91325 -0.00002 0.00491 -0.00042 0.00448 -0.90877 D39 1.28709 0.00001 0.00118 -0.00001 0.00117 1.28826 D40 -0.79564 0.00001 0.00133 0.00020 0.00153 -0.79411 D41 -2.90028 0.00003 0.00164 0.00045 0.00209 -2.89819 D42 -2.95057 -0.00001 0.00182 -0.00054 0.00128 -2.94929 D43 1.24989 -0.00001 0.00196 -0.00033 0.00163 1.25152 D44 -0.85475 0.00001 0.00227 -0.00007 0.00220 -0.85255 D45 -0.83412 0.00001 0.00054 0.00048 0.00103 -0.83310 D46 -2.91685 0.00001 0.00069 0.00070 0.00138 -2.91547 D47 1.26170 0.00003 0.00100 0.00095 0.00195 1.26364 D48 -3.04202 0.00001 0.00340 -0.00004 0.00337 -3.03865 D49 0.09812 0.00000 0.00447 -0.00006 0.00441 0.10254 D50 1.18153 0.00004 0.00251 0.00114 0.00365 1.18518 D51 -1.96151 0.00004 0.00358 0.00112 0.00469 -1.95682 D52 -0.94031 0.00005 0.00405 -0.00012 0.00393 -0.93638 D53 2.19983 0.00005 0.00512 -0.00014 0.00497 2.20481 D54 1.12553 -0.00000 0.00089 -0.00044 0.00045 1.12598 D55 -0.97381 -0.00001 0.00082 -0.00045 0.00037 -0.97344 D56 -3.06788 -0.00001 0.00072 -0.00038 0.00034 -3.06753 D57 -1.04304 0.00001 0.00104 -0.00028 0.00076 -1.04228 D58 3.14080 0.00001 0.00097 -0.00028 0.00069 3.14148 D59 1.04674 0.00001 0.00087 -0.00021 0.00066 1.04739 D60 -3.11379 -0.00000 0.00067 -0.00043 0.00024 -3.11355 D61 1.07006 -0.00001 0.00060 -0.00043 0.00017 1.07022 D62 -1.02401 -0.00001 0.00050 -0.00036 0.00013 -1.02387 D63 1.83993 0.00000 0.00375 0.00131 0.00506 1.84499 D64 -1.29575 -0.00000 0.00341 0.00151 0.00492 -1.29083 D65 -2.28022 0.00002 0.00404 0.00098 0.00502 -2.27519 D66 0.86729 0.00002 0.00370 0.00119 0.00488 0.87218 D67 -0.19218 0.00003 0.00461 0.00104 0.00565 -0.18654 D68 2.95532 0.00003 0.00427 0.00125 0.00551 2.96084 D69 0.00421 0.00004 0.00101 0.00047 0.00148 0.00569 D70 3.13758 0.00001 0.00088 0.00013 0.00101 3.13859 D71 -3.13599 0.00004 -0.00001 0.00049 0.00048 -3.13551 D72 -0.00262 0.00001 -0.00014 0.00015 0.00001 -0.00261 D73 -3.13932 -0.00001 -0.00115 -0.00002 -0.00118 -3.14050 D74 0.00907 -0.00001 -0.00158 -0.00002 -0.00159 0.00748 D75 0.00090 -0.00001 -0.00015 -0.00004 -0.00019 0.00071 D76 -3.13389 -0.00001 -0.00057 -0.00004 -0.00061 -3.13450 D77 3.13586 -0.00003 0.00022 -0.00043 -0.00021 3.13565 D78 -0.00289 -0.00002 0.00019 -0.00039 -0.00020 -0.00308 D79 0.00238 -0.00000 0.00035 -0.00010 0.00025 0.00263 D80 -3.13637 0.00000 0.00032 -0.00005 0.00027 -3.13611 D81 0.00091 0.00000 0.00021 -0.00011 0.00010 0.00101 D82 -3.14091 0.00001 0.00002 0.00016 0.00018 -3.14073 D83 3.13557 0.00000 0.00064 -0.00011 0.00053 3.13610 D84 -0.00625 0.00001 0.00045 0.00016 0.00060 -0.00564 D85 0.00385 0.00000 0.00015 -0.00018 -0.00003 0.00382 D86 -3.13611 -0.00001 -0.00005 -0.00029 -0.00034 -3.13645 D87 -3.14109 -0.00000 -0.00070 -0.00005 -0.00075 3.14135 D88 0.00214 -0.00002 -0.00090 -0.00016 -0.00106 0.00107 D89 -3.04440 -0.00004 0.00140 -0.00201 -0.00062 -3.04501 D90 0.09698 -0.00004 0.00185 -0.00226 -0.00041 0.09657 D91 0.10067 -0.00003 0.00228 -0.00214 0.00014 0.10080 D92 -3.04114 -0.00003 0.00273 -0.00239 0.00034 -3.04079 D93 -3.14108 -0.00000 -0.00009 -0.00011 -0.00020 -3.14128 D94 -0.00038 -0.00001 -0.00029 -0.00006 -0.00035 -0.00073 D95 -0.00236 -0.00001 -0.00005 -0.00016 -0.00021 -0.00257 D96 3.13835 -0.00001 -0.00025 -0.00011 -0.00036 3.13799 D97 3.13951 0.00000 -0.00018 0.00021 0.00003 3.13953 D98 -0.00119 0.00001 0.00002 0.00016 0.00018 -0.00101 D99 -0.00187 -0.00000 0.00000 -0.00005 -0.00005 -0.00192 D100 3.14062 0.00000 0.00021 -0.00010 0.00011 3.14073 D101 -3.13843 -0.00000 0.00056 -0.00024 0.00033 -3.13811 D102 0.01033 -0.00001 0.00061 -0.00041 0.00020 0.01053 D103 0.00337 0.00000 0.00011 0.00001 0.00012 0.00349 D104 -3.13105 -0.00001 0.00016 -0.00016 -0.00001 -3.13106 D105 3.13951 0.00000 -0.00053 0.00021 -0.00032 3.13919 D106 -0.00048 0.00000 -0.00033 0.00022 -0.00011 -0.00060 D107 -0.00229 -0.00000 -0.00009 -0.00002 -0.00012 -0.00241 D108 3.14090 0.00000 0.00011 -0.00002 0.00009 3.14099 D109 -0.00228 0.00000 -0.00004 0.00001 -0.00003 -0.00231 D110 -3.14010 -0.00000 -0.00004 -0.00003 -0.00007 -3.14017 D111 3.13224 0.00001 -0.00008 0.00017 0.00009 3.13233 D112 -0.00558 0.00000 -0.00008 0.00014 0.00005 -0.00553 D113 0.00014 0.00000 0.00000 0.00003 0.00003 0.00017 D114 -3.14048 -0.00000 0.00010 -0.00005 0.00004 -3.14044 D115 3.14011 -0.00000 -0.00020 0.00002 -0.00018 3.13993 D116 -0.00051 -0.00000 -0.00011 -0.00006 -0.00017 -0.00068 D117 0.00007 -0.00000 -0.00006 -0.00000 -0.00006 0.00001 D118 -3.13969 -0.00000 -0.00015 0.00002 -0.00013 -3.13982 D119 3.13791 0.00000 -0.00005 0.00003 -0.00002 3.13789 D120 -0.00185 0.00000 -0.00014 0.00005 -0.00009 -0.00195 D121 0.00099 0.00000 0.00008 -0.00002 0.00006 0.00105 D122 3.14076 0.00000 0.00016 -0.00003 0.00013 3.14089 D123 -3.14157 0.00000 -0.00002 0.00006 0.00005 -3.14152 D124 -0.00180 0.00000 0.00007 0.00005 0.00012 -0.00169 Item Value Threshold Converged? Maximum Force 0.000173 0.000002 NO RMS Force 0.000037 0.000001 NO Maximum Displacement 0.032779 0.000006 NO RMS Displacement 0.008792 0.000004 NO Predicted change in Energy=-1.503690D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746532 -1.559890 2.604572 2 9 0 -3.559385 -0.947464 1.732478 3 9 0 -6.922697 -0.958075 -1.512471 4 8 0 -0.781707 0.317449 -1.211435 5 7 0 -2.188296 1.986909 0.810182 6 7 0 1.564922 -1.043552 0.237076 7 7 0 -1.980499 2.727175 -0.299753 8 7 0 -3.803892 3.455747 0.801839 9 7 0 8.661779 0.769387 -1.747305 10 6 0 -1.503225 -0.183534 -0.113060 11 6 0 -0.863156 -1.544317 0.276897 12 6 0 -1.379394 0.815216 1.057206 13 6 0 -2.968033 -0.395947 -0.486513 14 6 0 -0.774137 -2.474946 -0.929335 15 6 0 0.493111 -1.361000 0.891327 16 6 0 -3.930139 -0.770127 0.444470 17 6 0 -3.405574 -0.219829 -1.796370 18 6 0 2.658146 -0.933029 1.064803 19 6 0 -5.261061 -0.965527 0.135122 20 6 0 -4.732287 -0.405784 -2.160109 21 6 0 -3.283957 2.424509 1.443189 22 6 0 2.399138 -1.176305 2.386413 23 6 0 -5.636602 -0.775781 -1.182679 24 6 0 3.954944 -0.573196 0.482172 25 6 0 -2.974495 3.595138 -0.256823 26 6 0 5.125516 -0.555784 1.248133 27 6 0 4.029478 -0.237847 -0.873780 28 6 0 6.336547 -0.210021 0.681254 29 6 0 5.235792 0.108537 -1.452261 30 6 0 6.397938 0.124839 -0.675738 31 6 0 7.646872 0.480622 -1.266550 32 1 0 -1.517077 -1.984076 1.030610 33 1 0 -0.336887 1.116604 1.141916 34 1 0 -1.703905 0.380760 1.997478 35 1 0 -0.100694 -2.053587 -1.671272 36 1 0 -1.755584 -2.612298 -1.379987 37 1 0 -0.393662 -3.447925 -0.623965 38 1 0 -1.025471 1.253355 -1.304645 39 1 0 -2.676864 0.064360 -2.540553 40 1 0 -5.973256 -1.251218 0.893522 41 1 0 -5.064434 -0.268199 -3.178092 42 1 0 -3.651415 1.973385 2.349638 43 1 0 3.073831 -1.150485 3.224612 44 1 0 -3.096488 4.352397 -1.012957 45 1 0 5.095403 -0.820366 2.295468 46 1 0 3.125340 -0.252318 -1.463610 47 1 0 7.235802 -0.200450 1.279727 48 1 0 5.284781 0.367306 -2.500058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435824 0.000000 3 F 8.725210 4.673508 0.000000 4 O 4.519052 4.240533 6.279278 0.000000 5 N 4.940934 3.367648 6.040049 2.975319 0.000000 6 N 2.557617 5.338912 8.666481 3.075252 4.857858 7 N 5.852412 4.486180 6.283079 2.841662 1.350233 8 N 7.008055 4.507121 5.879184 4.799562 2.183508 9 N 9.328210 12.822375 15.681682 9.469468 11.213707 10 C 3.786989 2.866599 5.650570 1.406414 2.456118 11 C 2.830090 3.121634 6.345356 2.384940 3.809192 12 C 3.543308 2.883642 6.362076 2.398277 1.445063 13 C 4.970670 2.361734 4.124069 2.411320 2.822660 14 C 3.954525 4.144400 6.359695 2.806619 4.993387 15 C 1.743269 4.159479 7.806074 2.977241 4.290107 16 C 5.211623 1.351988 3.580551 3.719874 3.281617 17 C 6.197099 3.606366 3.604963 2.741440 3.625682 18 C 2.533399 6.253294 9.921467 4.310167 5.663821 19 C 6.522471 2.334004 2.340011 4.850139 4.314448 20 C 7.351979 4.101384 2.349969 4.126758 4.584703 21 C 5.785248 3.395549 5.780850 4.212836 1.338905 22 C 1.710508 5.998665 10.106706 5.029273 5.790939 23 C 7.463411 3.583636 1.340162 4.976543 4.847140 24 C 3.971405 7.626826 11.065704 5.108563 6.663417 25 C 6.971939 4.993460 6.156029 4.057443 2.083989 26 C 4.692937 8.707209 12.366980 6.458118 7.755574 27 C 4.962305 8.055245 10.994398 4.854881 6.815129 28 C 6.063792 9.978896 13.460296 7.384446 8.804321 29 C 6.276544 9.413439 12.205332 6.025939 7.985237 30 C 6.748121 10.300369 13.390748 7.202178 8.910593 31 C 8.170922 11.688190 14.642495 8.430339 10.164263 32 H 2.789483 2.395455 6.061408 3.296142 4.033342 33 H 3.236785 3.872161 7.397496 2.524832 2.072485 34 H 3.184231 2.297217 6.430241 3.339398 2.055242 35 H 4.386841 4.977104 6.911229 2.509391 5.180859 36 H 4.821293 3.963939 5.427067 3.091968 5.112415 37 H 3.910009 4.671930 7.043939 3.830632 5.900416 38 H 5.131893 4.526416 6.301658 0.971612 2.522450 39 H 6.389846 4.478998 4.486582 2.328568 3.893882 40 H 6.941075 2.573497 2.603108 5.817537 4.981800 41 H 8.299096 5.180759 2.589085 4.748944 5.409622 42 H 5.647208 2.986756 5.848985 4.864009 2.123870 43 H 2.443027 6.802002 11.063794 6.057930 6.585035 44 H 7.925306 5.986670 6.564336 4.656008 3.121568 45 H 4.422118 8.674011 12.607700 6.937826 7.946014 46 H 4.890663 7.442026 10.072910 3.956418 6.198306 47 H 6.761207 10.830469 14.451071 8.411573 9.686002 48 H 7.096974 9.892535 12.318867 6.202042 8.332328 6 7 8 9 10 6 N 0.000000 7 N 5.203515 0.000000 8 N 7.027575 2.251463 0.000000 9 N 7.588800 10.917253 13.004139 0.000000 10 C 3.205581 2.955482 4.401645 10.339541 0.000000 11 C 2.479499 4.452710 5.824443 10.008746 1.553539 12 C 3.577237 2.420382 3.593857 10.425571 1.543489 13 C 4.635801 3.280853 4.146573 11.755855 1.526516 14 C 2.980034 5.377151 6.881098 10.011557 2.539379 15 C 1.295221 4.924489 6.455486 8.844663 2.525980 16 C 5.505766 4.072602 4.242837 12.873631 2.558289 17 C 5.433162 3.599380 4.518762 12.107929 2.540430 18 C 1.375676 6.064333 7.815910 6.844690 4.389317 19 C 6.827190 4.958553 4.702713 14.156232 3.846354 20 C 6.768167 4.566037 4.954440 13.451856 3.829706 21 C 6.082251 2.197375 1.321028 12.474746 3.520626 22 C 2.309370 6.452431 7.902175 7.752033 4.739345 23 C 7.345022 5.139781 5.020256 14.392708 4.310412 24 C 2.448165 6.836179 8.748378 5.378418 5.504339 25 C 6.509046 1.320315 1.352071 12.066867 4.057544 26 C 3.733361 7.979299 9.799280 4.820154 6.777287 27 C 2.820851 6.726120 8.821113 4.820350 5.585020 28 C 4.864203 8.874838 10.783363 3.501977 7.879953 29 C 4.201958 7.762757 9.899529 3.501594 6.876999 30 C 5.055334 8.781328 10.833075 2.586247 7.927173 31 C 6.447799 9.933175 12.010396 1.159545 9.246400 32 H 3.318584 4.917369 5.905383 10.904470 2.133102 33 H 3.016933 2.715476 4.196114 9.457491 2.150736 34 H 3.976545 3.295366 3.910888 11.028229 2.193871 35 H 2.726947 5.316994 7.083977 9.206296 2.809309 36 H 4.012683 5.452291 6.765879 10.958657 2.750943 37 H 3.218455 6.383966 7.830918 10.052295 3.485456 38 H 3.789831 2.023372 4.124007 9.709427 1.926856 39 H 5.189936 3.549182 4.893188 11.388201 2.707693 40 H 7.569555 5.761391 5.183634 15.008033 4.704714 41 H 7.497526 5.173757 5.594336 13.839532 4.699340 42 H 6.385530 3.221712 2.148564 13.032624 3.915597 43 H 3.348674 7.280360 8.624980 7.722113 5.746693 44 H 7.239309 2.096530 2.144269 12.313978 4.891112 45 H 4.092810 8.329983 9.985667 5.620530 7.053259 46 H 2.439937 6.025076 8.179014 5.637066 4.822067 47 H 5.827248 9.798262 11.639201 3.483808 8.849335 48 H 4.829055 7.949505 10.151108 3.483162 7.216524 11 12 13 14 15 11 C 0.000000 12 C 2.538263 0.000000 13 C 2.516357 2.524630 0.000000 14 C 1.526103 3.890739 3.054751 0.000000 15 C 1.500196 2.875710 3.848284 2.482258 0.000000 16 C 3.167623 3.065136 1.390103 3.841106 4.484858 17 C 3.537880 3.649605 1.392187 3.572361 4.870906 18 C 3.659786 4.399789 5.860795 4.258481 2.213737 19 C 4.438092 4.369053 2.443118 4.852206 5.817107 20 C 4.712263 4.804565 2.431792 4.632837 6.126049 21 C 4.792921 2.523126 3.431987 5.994391 5.375953 22 C 3.902313 4.473282 6.137522 4.769730 2.429472 23 C 5.050425 5.066772 2.783915 5.157025 6.497489 24 C 4.919279 5.541978 6.992666 5.288971 3.573841 25 C 5.581810 3.463955 3.997694 6.491515 6.156772 26 C 6.146925 6.650559 8.278893 6.574987 4.715385 27 C 5.193149 5.838968 7.010002 5.299285 4.108890 28 C 7.333456 7.792830 9.379417 7.634508 5.959416 29 C 6.551266 7.110380 8.275863 6.562552 5.490444 30 C 7.511130 7.997912 9.382347 7.632945 6.287320 31 C 8.882747 9.326590 10.679562 8.930985 7.695733 32 H 1.090451 2.802803 2.632316 2.152742 2.109141 33 H 2.847054 1.088499 3.444201 4.168993 2.624922 34 H 2.715360 1.085437 2.893355 4.193538 3.013997 35 H 2.153153 4.160493 3.517536 1.086986 2.720146 36 H 2.163857 4.222474 2.679653 1.088665 3.432382 37 H 2.157707 4.687470 3.995103 1.088439 2.727220 38 H 3.217855 2.428079 2.676394 3.755563 3.736742 39 H 3.716907 3.897574 2.125027 3.558717 4.884485 40 H 5.155507 5.039892 3.415750 5.643683 6.467299 41 H 5.587142 5.717609 3.414061 5.322902 6.974288 42 H 4.944175 2.858988 3.758257 6.230413 5.515604 43 H 4.933963 5.328493 7.130630 5.815181 3.485491 44 H 6.436050 4.443607 4.779165 7.211999 7.011022 45 H 6.332706 6.792012 8.540407 6.898442 4.842003 46 H 4.539464 5.271316 6.172888 4.520116 3.701830 47 H 8.270717 8.677712 10.357416 8.614662 6.852854 48 H 7.011627 7.567429 8.529119 6.874304 6.119530 16 17 18 19 20 16 C 0.000000 17 C 2.366297 0.000000 18 C 6.619429 6.742674 0.000000 19 C 1.380301 2.780209 7.973656 0.000000 20 C 2.749549 1.388184 8.080627 2.420950 0.000000 21 C 3.408914 4.183546 6.835556 4.136704 4.805411 22 C 6.632938 7.218393 1.368548 7.986950 8.492454 23 C 2.357894 2.379745 8.595274 1.383342 1.382046 24 C 7.887632 7.713225 1.466501 9.230878 9.081721 25 C 4.523340 4.136424 7.346947 5.116802 4.766519 26 C 9.093772 9.064290 2.502766 10.454073 10.431437 27 C 8.085580 7.492095 2.474254 9.373448 8.857278 28 C 10.284679 10.052245 3.768353 11.635014 11.429381 29 C 9.401273 8.654446 3.750297 10.670394 10.006406 30 C 10.427128 9.873370 4.258475 11.737914 11.241299 31 C 11.769416 11.087285 5.685157 13.064102 12.442980 32 H 2.764073 3.830249 4.305619 3.982054 4.796798 33 H 4.117966 4.453809 3.630037 5.440256 5.704435 34 H 2.948303 4.201151 4.650099 4.234880 5.203391 35 H 4.559417 3.781607 4.043878 5.574614 4.940230 36 H 3.383922 2.935941 5.317702 4.158819 3.786562 37 H 4.562764 4.568014 4.300020 5.516347 5.517066 38 H 3.948542 2.841998 4.895262 4.993655 4.150307 39 H 3.343266 1.079624 6.515804 3.859789 2.142553 40 H 2.146491 3.859051 8.638963 1.078893 3.402855 41 H 3.829035 2.159470 8.836424 3.391506 1.079602 42 H 3.351747 4.696808 7.064602 4.016496 5.212154 43 H 7.545161 8.249792 2.210172 8.890983 9.512375 44 H 5.390671 4.649142 8.085087 5.855235 5.160629 45 H 9.213530 9.453592 2.732665 10.580384 10.798497 46 H 7.327256 6.539466 2.659795 8.567166 7.889928 47 H 11.211620 11.077076 4.640883 12.572471 12.454308 48 H 9.740572 8.738545 4.615010 10.951502 10.052606 21 22 23 24 25 21 C 0.000000 22 C 6.793607 0.000000 23 C 4.761510 8.801815 0.000000 24 C 7.893762 2.531879 9.737070 0.000000 25 C 2.087146 7.656977 5.200861 8.120237 0.000000 26 C 8.924092 3.018918 11.035417 1.399013 9.225249 27 C 8.120519 3.763984 9.685964 1.398792 8.008000 28 C 10.003769 4.398234 12.130566 2.417346 10.102214 29 C 9.291581 4.942959 10.911629 2.418132 8.999682 30 C 10.174351 5.201937 12.078835 2.792172 10.003048 31 C 11.428229 6.605170 13.343023 4.218873 11.114549 32 H 4.767359 4.222254 4.830022 5.677533 5.908399 33 H 3.238302 3.780481 6.088665 4.659453 3.880281 34 H 2.642103 4.405756 5.188168 5.935383 4.126560 35 H 6.315566 4.845987 5.702437 4.824633 6.493650 36 H 5.972912 5.788744 4.298142 6.343163 6.424913 37 H 6.863848 4.692799 5.911085 5.328976 7.510008 38 H 3.744723 5.590627 5.039325 5.597637 3.221890 39 H 4.670018 7.181924 3.362990 7.316025 4.215495 40 H 4.587530 8.504781 2.156383 9.959823 5.814036 41 H 5.637111 9.353784 2.136981 9.738569 5.275133 42 H 1.077120 6.821370 4.896544 8.235849 3.143556 43 H 7.508363 1.076316 9.769148 2.937789 8.439406 44 H 3.128027 8.504362 5.725312 8.730382 1.077062 45 H 9.026033 2.721179 11.281642 2.156336 9.546420 46 H 7.529540 4.025395 8.782059 2.139456 7.312130 47 H 10.843544 5.056715 13.118431 3.396919 11.000802 48 H 9.654251 5.881094 11.059781 3.398044 9.146948 26 27 28 29 30 26 C 0.000000 27 C 2.409336 0.000000 28 C 1.381123 2.782350 0.000000 29 C 2.783094 1.381960 2.421782 0.000000 30 C 2.404908 2.404238 1.399045 1.397797 0.000000 31 C 3.708774 3.708909 2.447015 2.446680 1.426702 32 H 6.797895 6.118847 8.059078 7.492991 8.366995 33 H 5.713668 4.996271 6.819595 6.229022 7.045944 34 H 6.933947 6.441932 8.168865 7.754625 8.535306 35 H 6.170868 4.581618 7.097266 5.762016 6.925954 36 H 7.647601 6.273852 8.689203 7.502500 8.629473 37 H 6.506194 5.470939 7.581777 6.710086 7.674187 38 H 6.901036 5.287896 7.764314 6.366774 7.534989 39 H 8.695737 6.916971 9.575850 7.987268 9.264622 40 H 11.126190 10.208083 12.355582 11.532319 12.546017 41 H 11.113471 9.381365 12.036623 10.450601 11.738919 42 H 9.200245 8.618358 10.359062 9.844518 10.656430 43 H 2.910249 4.306158 4.242460 5.303995 5.280991 44 H 9.838908 8.477565 10.614527 9.361102 10.398562 45 H 1.080658 3.394063 2.125711 3.863683 3.379064 46 H 3.383245 1.079618 3.861875 2.141110 3.387164 47 H 2.140226 3.862577 1.080241 3.399893 2.152132 48 H 3.863469 2.141675 3.400038 1.080388 2.150825 31 32 33 34 35 31 C 0.000000 32 H 9.763690 0.000000 33 H 8.363349 3.319556 0.000000 34 H 9.904590 2.561677 1.772623 0.000000 35 H 8.161544 3.051416 4.244989 4.685730 0.000000 36 H 9.898748 2.502504 4.719895 4.513130 1.770782 37 H 8.971989 2.478413 4.894536 4.821569 1.768293 38 H 8.706785 4.021947 2.545292 3.482200 3.453331 39 H 10.410374 4.277195 4.488128 4.651933 3.446448 40 H 13.898671 4.518120 6.118572 4.702066 6.458247 41 H 12.876025 5.765513 6.552087 6.204903 5.486058 42 H 11.956440 4.685801 3.630256 2.540328 6.707596 43 H 6.613907 5.156060 4.594595 5.165010 5.904480 44 H 11.422554 6.842632 4.767519 5.174545 7.102450 45 H 4.570617 6.832202 5.881523 6.911013 6.652465 46 H 4.584788 5.547266 4.544198 5.975076 3.700674 47 H 2.667651 8.936233 7.687603 8.987288 8.121987 48 H 2.667181 8.016226 6.740073 8.310821 5.962462 36 37 38 39 40 36 H 0.000000 37 H 1.767675 0.000000 38 H 3.934720 4.792134 0.000000 39 H 3.059439 4.606784 2.380814 0.000000 40 H 4.980977 6.185479 5.965350 4.938604 0.000000 41 H 4.435816 6.200833 4.705120 2.493500 4.286061 42 H 6.207477 6.988982 4.557171 5.339297 4.231936 43 H 6.830995 5.666859 6.564822 8.233071 9.343120 44 H 7.102093 8.264479 3.738751 4.571313 6.581106 45 H 7.978473 6.749593 7.397719 9.196629 11.165407 46 H 5.422170 4.827037 4.418320 5.909794 9.451895 47 H 9.681741 8.507576 8.777309 10.626646 13.256412 48 H 7.726536 7.093690 6.483315 7.967510 11.869263 41 42 43 44 45 41 H 0.000000 42 H 6.130018 0.000000 43 H 10.392516 7.466798 0.000000 44 H 5.469052 4.156283 9.290400 0.000000 45 H 11.553659 9.182310 2.249232 10.237688 0.000000 46 H 8.367323 8.088203 4.773761 7.753556 4.281881 47 H 13.083292 11.153554 4.691178 11.521330 2.448945 48 H 10.390854 10.293427 6.321696 9.398835 4.944036 46 47 48 46 H 0.000000 47 H 4.942113 0.000000 48 H 2.474135 4.291340 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899813 0.0620869 0.0603334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.6319221238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.5921022850 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000458 0.000652 0.001018 Rot= 1.000000 -0.000218 0.000005 -0.000007 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3463 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1893. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2860 1260. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912203 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000040577 -0.000006420 0.000013195 2 9 0.000055212 -0.000015832 -0.000030698 3 9 -0.000043116 -0.000007297 -0.000016811 4 8 0.000020344 0.000030305 0.000007912 5 7 -0.000042639 0.000021244 0.000013388 6 7 -0.000009922 0.000062345 -0.000053301 7 7 -0.000022446 -0.000028959 0.000011975 8 7 -0.000055512 0.000056380 0.000008096 9 7 0.000040433 0.000020775 -0.000008309 10 6 -0.000039997 -0.000007067 0.000018212 11 6 0.000000625 -0.000020543 -0.000011461 12 6 0.000010164 -0.000031342 -0.000015918 13 6 0.000027151 -0.000003372 0.000046210 14 6 0.000004457 0.000026549 0.000042791 15 6 -0.000012675 -0.000046606 -0.000004716 16 6 0.000038414 0.000017195 -0.000022630 17 6 -0.000007455 -0.000004943 -0.000009968 18 6 0.000060039 0.000017478 0.000001759 19 6 -0.000061669 -0.000010130 -0.000040328 20 6 0.000007871 0.000019031 -0.000017481 21 6 0.000034179 -0.000044449 -0.000015532 22 6 -0.000039946 -0.000024007 -0.000020038 23 6 0.000057152 -0.000005594 0.000077058 24 6 -0.000058127 0.000004129 -0.000032302 25 6 0.000043819 -0.000000177 -0.000011703 26 6 -0.000024925 0.000006189 0.000018924 27 6 0.000001440 -0.000048579 0.000086575 28 6 0.000052054 0.000013081 -0.000031920 29 6 0.000019445 0.000023679 -0.000052252 30 6 0.000002588 -0.000001014 0.000045939 31 6 -0.000047405 -0.000017804 -0.000001595 32 1 -0.000011986 0.000028919 0.000001238 33 1 -0.000000560 -0.000013387 -0.000010765 34 1 -0.000012797 0.000003312 0.000047975 35 1 -0.000000593 -0.000005462 -0.000007233 36 1 -0.000011244 0.000003031 -0.000011500 37 1 0.000001523 -0.000004385 0.000002541 38 1 0.000010916 0.000007735 -0.000004068 39 1 -0.000014686 -0.000005223 -0.000010379 40 1 0.000008448 -0.000001647 0.000001428 41 1 0.000008995 -0.000000750 0.000003328 42 1 0.000007840 -0.000007185 -0.000001154 43 1 -0.000016019 -0.000018834 0.000001543 44 1 -0.000007159 0.000002473 0.000010338 45 1 0.000009921 0.000013455 -0.000014198 46 1 -0.000006203 0.000005725 -0.000014488 47 1 -0.000012023 -0.000000237 -0.000004635 48 1 -0.000004505 -0.000001785 0.000014961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086575 RMS 0.000026997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117576 RMS 0.000021664 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.68D-06 DEPred=-1.50D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 8.4853D-01 7.4417D-02 Trust test= 1.12D+00 RLast= 2.48D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00401 0.00465 0.00607 0.00816 Eigenvalues --- 0.00969 0.01082 0.01326 0.01552 0.01713 Eigenvalues --- 0.01734 0.01765 0.01780 0.01851 0.02030 Eigenvalues --- 0.02114 0.02121 0.02181 0.02185 0.02202 Eigenvalues --- 0.02223 0.02226 0.02231 0.02238 0.02255 Eigenvalues --- 0.02260 0.02284 0.02292 0.02314 0.02320 Eigenvalues --- 0.02332 0.02373 0.02451 0.02526 0.02570 Eigenvalues --- 0.02622 0.03154 0.03986 0.04726 0.04868 Eigenvalues --- 0.05498 0.05666 0.05691 0.05749 0.05935 Eigenvalues --- 0.06715 0.06926 0.07962 0.09263 0.12874 Eigenvalues --- 0.15467 0.15597 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16005 0.16012 0.16060 0.16486 0.16820 Eigenvalues --- 0.17830 0.18461 0.18995 0.22021 0.22363 Eigenvalues --- 0.22416 0.22819 0.23176 0.23575 0.23938 Eigenvalues --- 0.24160 0.24523 0.24762 0.24930 0.24989 Eigenvalues --- 0.24998 0.25084 0.25321 0.25480 0.26529 Eigenvalues --- 0.27406 0.28190 0.29136 0.29667 0.30473 Eigenvalues --- 0.31553 0.32581 0.33454 0.33870 0.34895 Eigenvalues --- 0.34956 0.34979 0.35088 0.35257 0.35811 Eigenvalues --- 0.35867 0.35933 0.35939 0.36020 0.36061 Eigenvalues --- 0.36143 0.36223 0.36337 0.36463 0.36491 Eigenvalues --- 0.36806 0.40551 0.41349 0.42152 0.42909 Eigenvalues --- 0.43468 0.44303 0.45958 0.46148 0.46901 Eigenvalues --- 0.47160 0.47355 0.47908 0.48047 0.48301 Eigenvalues --- 0.48636 0.49029 0.49503 0.51471 0.52514 Eigenvalues --- 0.53268 0.53712 0.55734 0.57753 0.60839 Eigenvalues --- 0.65083 0.66116 1.28330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.98967554D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.27010 0.38154 -0.07195 -0.73810 -0.07581 RFO-DIIS coefs: 0.19269 -0.04746 0.03022 0.02925 0.02953 Iteration 1 RMS(Cart)= 0.00476845 RMS(Int)= 0.00000754 Iteration 2 RMS(Cart)= 0.00001272 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 0.00000 0.00068 -0.00031 0.00036 3.29466 R2 3.23239 -0.00005 0.00003 -0.00010 -0.00007 3.23232 R3 2.55489 -0.00001 0.00014 -0.00007 0.00007 2.55496 R4 2.53254 0.00005 -0.00030 0.00018 -0.00012 2.53242 R5 2.65774 0.00003 -0.00035 0.00024 -0.00011 2.65763 R6 1.83608 0.00000 -0.00010 0.00009 -0.00001 1.83607 R7 2.55157 -0.00002 -0.00025 0.00014 -0.00011 2.55146 R8 2.73077 0.00003 -0.00045 0.00038 -0.00007 2.73070 R9 2.53016 -0.00002 0.00028 -0.00020 0.00008 2.53024 R10 2.44761 0.00004 -0.00019 0.00011 -0.00009 2.44753 R11 2.59965 0.00003 0.00018 -0.00008 0.00011 2.59976 R12 2.49503 -0.00000 0.00002 -0.00000 0.00001 2.49505 R13 2.49638 0.00006 -0.00024 0.00021 -0.00003 2.49635 R14 2.55504 0.00002 0.00014 -0.00009 0.00005 2.55509 R15 2.19122 0.00004 0.00006 -0.00002 0.00004 2.19126 R16 2.93576 -0.00002 0.00044 -0.00024 0.00020 2.93596 R17 2.91677 -0.00002 -0.00025 0.00015 -0.00009 2.91668 R18 2.88470 -0.00007 0.00043 -0.00045 -0.00002 2.88468 R19 2.88392 -0.00004 0.00014 -0.00018 -0.00004 2.88388 R20 2.83496 -0.00002 0.00001 -0.00005 -0.00004 2.83492 R21 2.06065 -0.00000 -0.00002 0.00000 -0.00002 2.06063 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00001 2.05696 R23 2.05118 0.00004 -0.00017 0.00017 0.00000 2.05118 R24 2.62691 -0.00008 -0.00011 -0.00004 -0.00015 2.62677 R25 2.63085 0.00001 0.00038 -0.00025 0.00013 2.63098 R26 2.05411 -0.00000 0.00005 -0.00004 0.00001 2.05412 R27 2.05728 0.00001 -0.00017 0.00012 -0.00004 2.05724 R28 2.05685 0.00001 -0.00007 0.00006 -0.00001 2.05685 R29 2.60839 0.00003 -0.00015 0.00012 -0.00002 2.60837 R30 2.62329 -0.00001 -0.00014 0.00006 -0.00008 2.62320 R31 2.04019 -0.00000 -0.00006 0.00005 -0.00001 2.04019 R32 2.58618 0.00001 -0.00010 0.00006 -0.00004 2.58614 R33 2.77129 -0.00003 0.00015 -0.00015 -0.00000 2.77128 R34 2.61414 -0.00004 0.00019 -0.00016 0.00002 2.61416 R35 2.03881 -0.00000 0.00007 -0.00005 0.00001 2.03883 R36 2.61169 0.00003 0.00014 -0.00004 0.00010 2.61179 R37 2.04015 -0.00001 0.00008 -0.00007 0.00002 2.04017 R38 2.03546 -0.00001 -0.00007 0.00004 -0.00003 2.03544 R39 2.03394 -0.00001 0.00006 -0.00007 -0.00000 2.03394 R40 2.64375 0.00002 0.00009 -0.00004 0.00005 2.64380 R41 2.64333 -0.00005 0.00043 -0.00039 0.00004 2.64337 R42 2.03535 -0.00000 -0.00006 0.00004 -0.00001 2.03534 R43 2.60994 0.00003 -0.00012 0.00013 0.00001 2.60996 R44 2.04215 -0.00002 -0.00005 0.00001 -0.00004 2.04210 R45 2.61153 0.00003 -0.00022 0.00019 -0.00002 2.61150 R46 2.04018 0.00001 -0.00017 0.00013 -0.00004 2.04014 R47 2.64381 -0.00003 0.00026 -0.00024 0.00002 2.64384 R48 2.04136 -0.00001 0.00002 -0.00004 -0.00001 2.04134 R49 2.64145 0.00001 0.00009 -0.00007 0.00002 2.64148 R50 2.04164 -0.00002 0.00007 -0.00008 -0.00001 2.04163 R51 2.69608 -0.00000 -0.00024 0.00016 -0.00007 2.69600 A1 1.56032 -0.00001 -0.00015 0.00004 -0.00011 1.56021 A2 1.86433 0.00002 -0.00069 0.00072 0.00003 1.86436 A3 2.09314 -0.00003 -0.00031 0.00025 -0.00005 2.09308 A4 1.91282 -0.00000 0.00023 -0.00029 -0.00005 1.91276 A5 2.26824 0.00003 0.00023 -0.00001 0.00022 2.26846 A6 1.95344 -0.00003 0.00011 -0.00008 0.00003 1.95347 A7 1.79038 0.00002 -0.00040 0.00045 0.00004 1.79042 A8 1.79177 -0.00003 -0.00031 0.00024 -0.00008 1.79169 A9 1.87201 0.00001 -0.00009 0.00008 -0.00000 1.87201 A10 1.89703 -0.00003 -0.00020 0.00034 0.00014 1.89717 A11 1.92921 0.00004 0.00049 -0.00021 0.00027 1.92948 A12 1.92135 0.00004 -0.00013 0.00018 0.00005 1.92140 A13 1.91227 -0.00005 -0.00022 -0.00006 -0.00028 1.91199 A14 1.93105 -0.00001 0.00014 -0.00031 -0.00017 1.93088 A15 1.93883 0.00001 0.00002 -0.00000 0.00002 1.93885 A16 1.94792 0.00002 -0.00028 0.00025 -0.00003 1.94789 A17 1.85425 -0.00002 -0.00028 0.00010 -0.00018 1.85407 A18 1.92357 -0.00002 -0.00023 0.00009 -0.00014 1.92343 A19 1.91280 0.00000 0.00026 -0.00015 0.00011 1.91291 A20 1.88424 0.00001 0.00054 -0.00030 0.00024 1.88447 A21 1.92852 -0.00004 -0.00046 0.00037 -0.00009 1.92844 A22 1.90172 0.00002 -0.00011 0.00011 0.00001 1.90173 A23 1.88102 0.00000 0.00033 -0.00026 0.00007 1.88109 A24 1.89126 -0.00001 0.00040 -0.00033 0.00008 1.89134 A25 1.95391 0.00004 -0.00008 0.00009 0.00001 1.95393 A26 1.90683 -0.00001 -0.00011 0.00002 -0.00009 1.90674 A27 2.13856 -0.00012 0.00015 -0.00025 -0.00009 2.13846 A28 2.11082 0.00011 -0.00000 0.00012 0.00012 2.11093 A29 2.03381 0.00001 -0.00015 0.00013 -0.00002 2.03379 A30 1.91692 0.00001 0.00016 -0.00010 0.00006 1.91698 A31 1.93001 -0.00000 -0.00004 0.00002 -0.00002 1.92999 A32 1.92171 -0.00001 -0.00014 0.00007 -0.00007 1.92164 A33 1.90170 -0.00001 0.00010 -0.00004 0.00006 1.90175 A34 1.89805 -0.00000 -0.00006 0.00001 -0.00004 1.89801 A35 1.89493 0.00000 -0.00003 0.00004 0.00001 1.89494 A36 1.98678 0.00002 -0.00007 0.00006 -0.00001 1.98677 A37 2.11764 -0.00001 0.00038 -0.00026 0.00012 2.11777 A38 2.17875 -0.00001 -0.00030 0.00019 -0.00011 2.17863 A39 2.07549 -0.00009 0.00004 -0.00014 -0.00011 2.07538 A40 2.04807 0.00006 -0.00013 0.00017 0.00004 2.04811 A41 2.15959 0.00003 0.00010 -0.00003 0.00007 2.15966 A42 2.12934 -0.00002 0.00009 -0.00011 -0.00002 2.12932 A43 2.05975 0.00003 -0.00024 0.00020 -0.00004 2.05971 A44 2.09408 -0.00001 0.00016 -0.00009 0.00007 2.09415 A45 2.00025 -0.00001 -0.00007 -0.00000 -0.00007 2.00017 A46 2.07532 -0.00000 0.00030 -0.00020 0.00010 2.07542 A47 2.20762 0.00001 -0.00023 0.00020 -0.00003 2.20758 A48 2.04411 -0.00003 0.00011 -0.00011 0.00001 2.04412 A49 2.11349 0.00001 0.00002 -0.00000 0.00002 2.11352 A50 2.12557 0.00002 -0.00014 0.00011 -0.00003 2.12555 A51 2.06679 0.00000 0.00002 0.00003 0.00004 2.06683 A52 2.12237 -0.00001 0.00007 -0.00007 -0.00001 2.12237 A53 2.09402 0.00001 -0.00008 0.00005 -0.00004 2.09399 A54 1.92590 0.00002 0.00003 0.00004 0.00007 1.92597 A55 2.14141 -0.00002 -0.00029 0.00008 -0.00021 2.14120 A56 2.21585 0.00000 0.00026 -0.00012 0.00014 2.21600 A57 1.92397 0.00003 0.00019 -0.00003 0.00016 1.92413 A58 2.10795 -0.00003 -0.00010 -0.00008 -0.00018 2.10777 A59 2.25126 0.00001 -0.00009 0.00011 0.00002 2.25128 A60 2.06722 0.00000 0.00007 -0.00003 0.00004 2.06727 A61 2.08324 -0.00001 0.00009 -0.00006 0.00003 2.08327 A62 2.13272 0.00001 -0.00016 0.00009 -0.00007 2.13265 A63 2.12401 0.00002 -0.00034 0.00033 -0.00001 2.12400 A64 2.08411 -0.00000 0.00023 -0.00017 0.00006 2.08417 A65 2.07506 -0.00002 0.00011 -0.00015 -0.00004 2.07502 A66 2.00369 0.00000 0.00045 -0.00044 0.00002 2.00371 A67 2.12309 0.00001 -0.00031 0.00031 0.00000 2.12309 A68 2.15639 -0.00001 -0.00014 0.00013 -0.00002 2.15637 A69 2.10838 0.00001 -0.00008 0.00010 0.00003 2.10841 A70 2.09932 0.00001 0.00014 -0.00005 0.00009 2.09941 A71 2.07547 -0.00002 -0.00006 -0.00005 -0.00011 2.07536 A72 2.10875 0.00002 -0.00001 0.00005 0.00005 2.10879 A73 2.07346 -0.00000 0.00015 -0.00012 0.00003 2.07349 A74 2.10098 -0.00002 -0.00014 0.00007 -0.00008 2.10090 A75 2.09037 -0.00001 -0.00011 0.00008 -0.00003 2.09034 A76 2.09990 -0.00000 -0.00008 0.00007 -0.00001 2.09989 A77 2.09291 0.00001 0.00019 -0.00016 0.00003 2.09295 A78 2.08992 -0.00001 -0.00017 0.00014 -0.00003 2.08989 A79 2.10085 -0.00000 -0.00002 0.00001 -0.00001 2.10084 A80 2.09241 0.00001 0.00019 -0.00015 0.00004 2.09245 A81 2.09389 0.00000 0.00026 -0.00023 0.00003 2.09392 A82 2.09412 0.00000 -0.00021 0.00014 -0.00007 2.09405 A83 2.09517 -0.00000 -0.00005 0.00009 0.00004 2.09522 A84 3.14205 -0.00002 0.00102 -0.00069 0.00033 3.14238 A85 3.14211 -0.00001 -0.00026 0.00023 -0.00004 3.14208 D1 0.00571 -0.00000 -0.00013 0.00028 0.00015 0.00585 D2 -3.13070 -0.00000 -0.00050 0.00059 0.00009 -3.13061 D3 -0.00512 -0.00000 -0.00007 -0.00010 -0.00017 -0.00529 D4 3.13528 0.00001 0.00088 -0.00017 0.00071 3.13599 D5 -2.88996 -0.00002 0.00004 -0.00026 -0.00021 -2.89018 D6 -0.81310 0.00002 -0.00026 0.00018 -0.00008 -0.81319 D7 1.30938 0.00001 0.00009 -0.00012 -0.00003 1.30935 D8 3.02618 0.00002 0.00123 -0.00034 0.00089 3.02707 D9 0.01436 0.00001 0.00010 -0.00002 0.00008 0.01444 D10 -1.01133 0.00002 -0.00063 0.00047 -0.00016 -1.01148 D11 1.06470 -0.00001 -0.00048 0.00037 -0.00011 1.06460 D12 3.13191 -0.00001 -0.00047 0.00031 -0.00017 3.13175 D13 1.97052 0.00002 0.00075 0.00006 0.00082 1.97134 D14 -2.23663 -0.00001 0.00091 -0.00004 0.00086 -2.23576 D15 -0.16942 -0.00001 0.00091 -0.00011 0.00081 -0.16861 D16 -0.02075 -0.00001 0.00000 -0.00010 -0.00010 -0.02085 D17 3.12714 -0.00000 -0.00034 0.00016 -0.00019 3.12695 D18 -3.01549 -0.00001 -0.00123 0.00024 -0.00099 -3.01648 D19 0.13240 -0.00000 -0.00157 0.00050 -0.00108 0.13132 D20 -0.00455 0.00001 0.00028 -0.00037 -0.00008 -0.00463 D21 3.13164 0.00000 0.00067 -0.00070 -0.00003 3.13162 D22 0.00046 -0.00001 -0.00034 0.00029 -0.00005 0.00040 D23 -3.13740 -0.00001 -0.00032 -0.00007 -0.00038 -3.13778 D24 -0.00375 -0.00001 -0.00017 0.00014 -0.00003 -0.00378 D25 3.13247 -0.00000 0.00022 -0.00021 0.00001 3.13248 D26 0.01704 0.00001 -0.00011 0.00018 0.00008 0.01712 D27 -3.13118 -0.00000 0.00025 -0.00009 0.00016 -3.13102 D28 -0.00815 0.00000 0.00018 -0.00020 -0.00003 -0.00818 D29 3.13893 -0.00000 -0.00022 0.00015 -0.00006 3.13886 D30 -0.92433 -0.00002 -0.00113 0.00007 -0.00106 -0.92540 D31 1.23005 -0.00003 -0.00161 0.00036 -0.00126 1.22879 D32 -3.00344 -0.00002 -0.00128 0.00019 -0.00110 -3.00454 D33 -2.98546 -0.00001 -0.00077 -0.00048 -0.00126 -2.98671 D34 -0.83108 -0.00002 -0.00125 -0.00019 -0.00145 -0.83253 D35 1.21862 -0.00001 -0.00093 -0.00036 -0.00129 1.21733 D36 1.17034 0.00000 -0.00072 -0.00018 -0.00090 1.16945 D37 -2.95846 -0.00000 -0.00120 0.00012 -0.00109 -2.95955 D38 -0.90877 0.00001 -0.00088 -0.00005 -0.00093 -0.90970 D39 1.28826 -0.00001 0.00054 -0.00014 0.00040 1.28866 D40 -0.79411 0.00000 0.00069 -0.00029 0.00039 -0.79372 D41 -2.89819 -0.00001 0.00060 -0.00016 0.00044 -2.89774 D42 -2.94929 0.00001 0.00024 0.00026 0.00051 -2.94879 D43 1.25152 0.00002 0.00039 0.00011 0.00050 1.25202 D44 -0.85255 0.00001 0.00031 0.00024 0.00055 -0.85201 D45 -0.83310 -0.00003 -0.00003 0.00010 0.00008 -0.83302 D46 -2.91547 -0.00002 0.00012 -0.00005 0.00007 -2.91540 D47 1.26364 -0.00003 0.00003 0.00008 0.00012 1.26376 D48 -3.03865 -0.00001 0.00004 -0.00006 -0.00001 -3.03866 D49 0.10254 -0.00000 0.00054 -0.00026 0.00029 0.10282 D50 1.18518 -0.00002 -0.00001 0.00001 -0.00000 1.18518 D51 -1.95682 -0.00001 0.00049 -0.00020 0.00030 -1.95652 D52 -0.93638 -0.00003 0.00021 0.00002 0.00023 -0.93615 D53 2.20481 -0.00002 0.00071 -0.00018 0.00053 2.20534 D54 1.12598 0.00001 0.00017 -0.00016 0.00001 1.12599 D55 -0.97344 0.00001 -0.00003 -0.00005 -0.00008 -0.97352 D56 -3.06753 0.00001 0.00012 -0.00016 -0.00004 -3.06758 D57 -1.04228 -0.00000 0.00067 -0.00053 0.00014 -1.04214 D58 3.14148 -0.00000 0.00048 -0.00043 0.00005 3.14153 D59 1.04739 -0.00000 0.00062 -0.00054 0.00009 1.04748 D60 -3.11355 -0.00001 -0.00000 -0.00012 -0.00013 -3.11367 D61 1.07022 -0.00001 -0.00020 -0.00002 -0.00023 1.07000 D62 -1.02387 -0.00000 -0.00006 -0.00013 -0.00018 -1.02406 D63 1.84499 0.00000 -0.00187 0.00036 -0.00151 1.84348 D64 -1.29083 0.00001 -0.00228 0.00071 -0.00157 -1.29240 D65 -2.27519 0.00001 -0.00220 0.00059 -0.00161 -2.27680 D66 0.87218 0.00001 -0.00261 0.00094 -0.00167 0.87051 D67 -0.18654 0.00001 -0.00169 0.00028 -0.00141 -0.18795 D68 2.96084 0.00001 -0.00211 0.00063 -0.00147 2.95936 D69 0.00569 -0.00001 0.00052 -0.00032 0.00020 0.00589 D70 3.13859 0.00000 0.00030 -0.00005 0.00025 3.13884 D71 -3.13551 -0.00002 0.00003 -0.00012 -0.00009 -3.13559 D72 -0.00261 -0.00001 -0.00018 0.00015 -0.00003 -0.00264 D73 -3.14050 -0.00000 -0.00052 0.00028 -0.00024 -3.14074 D74 0.00748 -0.00000 -0.00082 0.00054 -0.00028 0.00720 D75 0.00071 0.00001 -0.00004 0.00009 0.00004 0.00075 D76 -3.13450 0.00001 -0.00035 0.00035 -0.00000 -3.13450 D77 3.13565 0.00002 0.00008 0.00001 0.00009 3.13574 D78 -0.00308 0.00001 -0.00000 0.00006 0.00006 -0.00303 D79 0.00263 -0.00000 0.00029 -0.00026 0.00003 0.00266 D80 -3.13611 -0.00000 0.00021 -0.00021 0.00000 -3.13611 D81 0.00101 -0.00001 0.00014 -0.00019 -0.00005 0.00096 D82 -3.14073 0.00000 0.00002 0.00004 0.00007 -3.14066 D83 3.13610 -0.00001 0.00046 -0.00046 -0.00001 3.13609 D84 -0.00564 0.00000 0.00034 -0.00023 0.00011 -0.00553 D85 0.00382 0.00000 0.00024 -0.00008 0.00016 0.00399 D86 -3.13645 -0.00001 -0.00080 -0.00000 -0.00080 -3.13726 D87 3.14135 0.00001 0.00021 0.00031 0.00052 -3.14131 D88 0.00107 -0.00000 -0.00083 0.00038 -0.00044 0.00063 D89 -3.04501 -0.00003 -0.00529 -0.00030 -0.00559 -3.05060 D90 0.09657 -0.00003 -0.00510 -0.00063 -0.00573 0.09084 D91 0.10080 -0.00003 -0.00526 -0.00070 -0.00596 0.09484 D92 -3.04079 -0.00004 -0.00507 -0.00103 -0.00610 -3.04690 D93 -3.14128 -0.00000 -0.00009 0.00002 -0.00007 -3.14135 D94 -0.00073 0.00000 -0.00018 0.00014 -0.00004 -0.00077 D95 -0.00257 0.00000 -0.00001 -0.00003 -0.00004 -0.00261 D96 3.13799 0.00001 -0.00010 0.00009 -0.00001 3.13798 D97 3.13953 0.00000 -0.00011 0.00020 0.00008 3.13962 D98 -0.00101 -0.00000 -0.00003 0.00008 0.00005 -0.00096 D99 -0.00192 -0.00000 0.00001 -0.00004 -0.00003 -0.00195 D100 3.14073 -0.00001 0.00009 -0.00015 -0.00006 3.14066 D101 -3.13811 -0.00001 -0.00002 -0.00030 -0.00032 -3.13843 D102 0.01053 -0.00001 -0.00049 -0.00021 -0.00070 0.00983 D103 0.00349 -0.00000 -0.00020 0.00002 -0.00018 0.00331 D104 -3.13106 -0.00000 -0.00068 0.00012 -0.00056 -3.13162 D105 3.13919 0.00001 0.00003 0.00026 0.00028 3.13947 D106 -0.00060 0.00000 0.00006 0.00018 0.00024 -0.00036 D107 -0.00241 0.00000 0.00021 -0.00006 0.00015 -0.00226 D108 3.14099 -0.00000 0.00024 -0.00014 0.00010 3.14109 D109 -0.00231 0.00000 0.00008 0.00001 0.00009 -0.00222 D110 -3.14017 0.00000 -0.00011 0.00004 -0.00007 -3.14024 D111 3.13233 0.00000 0.00055 -0.00008 0.00046 3.13280 D112 -0.00553 0.00000 0.00036 -0.00005 0.00030 -0.00522 D113 0.00017 0.00000 -0.00009 0.00007 -0.00002 0.00015 D114 -3.14044 -0.00000 -0.00013 -0.00002 -0.00015 -3.14059 D115 3.13993 0.00000 -0.00012 0.00014 0.00002 3.13995 D116 -0.00068 -0.00000 -0.00017 0.00006 -0.00011 -0.00078 D117 0.00001 0.00000 0.00005 -0.00001 0.00004 0.00005 D118 -3.13982 0.00000 -0.00004 0.00004 0.00001 -3.13982 D119 3.13789 0.00000 0.00024 -0.00004 0.00020 3.13809 D120 -0.00195 0.00000 0.00015 0.00001 0.00016 -0.00178 D121 0.00105 -0.00000 -0.00004 -0.00003 -0.00007 0.00098 D122 3.14089 -0.00000 0.00004 -0.00008 -0.00004 3.14085 D123 -3.14152 0.00000 0.00000 0.00005 0.00006 -3.14147 D124 -0.00169 0.00000 0.00009 0.00000 0.00009 -0.00160 Item Value Threshold Converged? Maximum Force 0.000118 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.031034 0.000006 NO RMS Displacement 0.004768 0.000004 NO Predicted change in Energy=-7.072838D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746992 -1.557199 2.604722 2 9 0 -3.559940 -0.949117 1.731051 3 9 0 -6.920977 -0.960335 -1.516301 4 8 0 -0.781118 0.321070 -1.209094 5 7 0 -2.191527 1.986660 0.813333 6 7 0 1.565311 -1.042709 0.236664 7 7 0 -1.983426 2.728584 -0.295367 8 7 0 -3.807742 3.454937 0.806245 9 7 0 8.663619 0.762649 -1.749814 10 6 0 -1.503363 -0.181711 -0.112092 11 6 0 -0.862789 -1.542680 0.276805 12 6 0 -1.381565 0.815580 1.059566 13 6 0 -2.967691 -0.394937 -0.486921 14 6 0 -0.773390 -2.472301 -0.930149 15 6 0 0.493478 -1.359360 0.891175 16 6 0 -3.930060 -0.770942 0.442937 17 6 0 -3.404467 -0.218102 -1.797011 18 6 0 2.658671 -0.931869 1.064260 19 6 0 -5.260553 -0.967446 0.132497 20 6 0 -4.730688 -0.405086 -2.161851 21 6 0 -3.287783 2.422933 1.446312 22 6 0 2.399589 -1.174036 2.386040 23 6 0 -5.635387 -0.776935 -1.185408 24 6 0 3.955691 -0.573314 0.481335 25 6 0 -2.977756 3.596142 -0.251749 26 6 0 5.125146 -0.549343 1.248869 27 6 0 4.031706 -0.246090 -0.876540 28 6 0 6.336493 -0.205282 0.681615 29 6 0 5.238312 0.098553 -1.455422 30 6 0 6.399321 0.121308 -0.677339 31 6 0 7.648582 0.475272 -1.268458 32 1 0 -1.516676 -1.983105 1.030141 33 1 0 -0.339473 1.118009 1.145607 34 1 0 -1.706345 0.379523 1.999007 35 1 0 -0.100061 -2.050171 -1.671759 36 1 0 -1.754771 -2.609692 -1.380877 37 1 0 -0.392539 -3.445348 -0.625476 38 1 0 -1.025498 1.256888 -1.301512 39 1 0 -2.675475 0.067519 -2.540361 40 1 0 -5.972995 -1.254568 0.890134 41 1 0 -5.062232 -0.267005 -3.179972 42 1 0 -3.655522 1.970128 2.351793 43 1 0 3.074412 -1.148441 3.224139 44 1 0 -3.099596 4.354431 -1.006865 45 1 0 5.093951 -0.807074 2.297856 46 1 0 3.128490 -0.265500 -1.467602 47 1 0 7.234829 -0.190556 1.281347 48 1 0 5.288409 0.350883 -2.504729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436523 0.000000 3 F 8.725642 4.673541 0.000000 4 O 4.517545 4.240245 6.279668 0.000000 5 N 4.939930 3.366534 6.039841 2.975509 0.000000 6 N 2.557743 5.339490 8.665838 3.075035 4.860396 7 N 5.850952 4.485226 6.283169 2.841930 1.350175 8 N 7.007256 4.506925 5.880568 4.800330 2.183585 9 N 9.328272 12.824273 15.681289 9.470503 11.220611 10 C 3.786443 2.866287 5.650540 1.406357 2.455975 11 C 2.830337 3.121182 6.344761 2.384979 3.809153 12 C 3.542364 2.882771 6.361922 2.398311 1.445025 13 C 4.970713 2.361625 4.124047 2.411493 2.822250 14 C 3.955286 4.143300 6.357864 2.807275 4.993313 15 C 1.743460 4.159795 7.805723 2.976504 4.290823 16 C 5.212134 1.352026 3.580512 3.719883 3.280863 17 C 6.197020 3.606352 3.604934 2.741954 3.625755 18 C 2.533491 6.254281 9.921178 4.309310 5.666145 19 C 6.523060 2.334051 2.339999 4.850307 4.313838 20 C 7.352045 4.101379 2.349979 4.127244 4.584704 21 C 5.784702 3.394977 5.781322 4.213357 1.338945 22 C 1.710471 5.999632 10.106774 5.027647 5.791524 23 C 7.463824 3.583693 1.340100 4.976956 4.846916 24 C 3.971467 7.628088 11.065362 5.108310 6.667231 25 C 6.970660 4.992977 6.157074 4.058056 2.083984 26 C 4.692796 8.707642 12.366250 6.456250 7.755946 27 C 4.962615 8.057721 10.994576 4.857524 6.824183 28 C 6.063707 9.979679 13.459623 7.383239 8.806196 29 C 6.276802 9.415969 12.205460 6.028577 7.994667 30 C 6.748195 10.302089 13.390450 7.202873 8.916519 31 C 8.170949 11.690035 14.642214 8.431320 10.170835 32 H 2.790143 2.394856 6.061097 3.296126 4.032551 33 H 3.235145 3.871326 7.397396 2.524833 2.072453 34 H 3.183811 2.296280 6.430008 3.339367 2.055265 35 H 4.387347 4.976163 6.909182 2.510116 5.181304 36 H 4.821988 3.962353 5.424795 3.093037 5.111924 37 H 3.911243 4.670848 7.041971 3.831124 5.900274 38 H 5.130251 4.526179 6.302292 0.971606 2.522847 39 H 6.389435 4.478927 4.486588 2.329194 3.894172 40 H 6.941875 2.573572 2.603109 5.817643 4.981060 41 H 8.299059 5.180763 2.589100 4.749539 5.409846 42 H 5.646958 2.986042 5.849185 4.864309 2.123773 43 H 2.442876 6.803210 11.064129 6.056247 6.585662 44 H 7.923836 5.986295 6.565761 4.656633 3.121546 45 H 4.421867 8.673597 12.606735 6.934540 7.942729 46 H 4.891201 7.445389 10.073577 3.961809 6.211076 47 H 6.760996 10.830729 14.450129 8.409487 9.685840 48 H 7.097305 9.895712 12.319310 6.206346 8.344743 6 7 8 9 10 6 N 0.000000 7 N 5.205693 0.000000 8 N 7.030145 2.251503 0.000000 9 N 7.588899 10.924280 13.012175 0.000000 10 C 3.206198 2.955312 4.402126 10.341251 0.000000 11 C 2.479365 4.452741 5.824880 10.008704 1.553645 12 C 3.579732 2.420262 3.593983 10.430778 1.543440 13 C 4.635870 3.280527 4.147228 11.756797 1.526506 14 C 2.979044 5.377392 6.881461 10.009690 2.539464 15 C 1.295175 4.924859 6.456406 8.844713 2.526020 16 C 5.505952 4.071997 4.243231 12.874813 2.558146 17 C 5.432725 3.599619 4.520043 12.107964 2.540566 18 C 1.375732 6.066018 7.818257 6.844692 4.389655 19 C 6.827074 4.958151 4.703410 14.156938 3.846256 20 C 6.767498 4.566301 4.955926 13.451425 3.829756 21 C 6.084936 2.197320 1.321014 12.482298 3.520930 22 C 2.309347 6.452225 7.902791 7.752039 4.739030 23 C 7.344588 5.139811 5.021524 14.392722 4.310443 24 C 2.448287 6.839511 8.752329 5.378421 5.505159 25 C 6.511293 1.320322 1.352097 12.074539 4.057772 26 C 3.733684 7.978801 9.799320 4.820189 6.776761 27 C 2.820803 6.735597 8.830986 4.820247 5.587979 28 C 4.864509 8.875986 10.785094 3.502036 7.879966 29 C 4.201972 7.772792 9.910174 3.501488 6.879917 30 C 5.055491 8.787164 10.839661 2.586226 7.928666 31 C 6.447933 9.939814 12.017910 1.159564 9.248076 32 H 3.318523 4.916792 5.905203 10.904390 2.133049 33 H 3.020444 2.715316 4.195866 9.463900 2.150748 34 H 3.978986 3.295302 3.911102 11.033431 2.193838 35 H 2.725898 5.317708 7.084745 9.204354 2.809441 36 H 4.011835 5.452321 6.765938 10.956808 2.751021 37 H 3.217007 6.384147 7.831179 10.049148 3.485516 38 H 3.790306 2.023819 4.124917 9.712066 1.926822 39 H 5.189290 3.549676 4.894529 11.387854 2.707850 40 H 7.569542 5.760866 5.184091 15.008962 4.704582 41 H 7.496629 5.174316 5.596117 13.838516 4.699437 42 H 6.388118 3.221585 2.148615 13.040031 3.915728 43 H 3.348668 7.280108 8.625622 7.722157 5.746393 44 H 7.241328 2.096531 2.144278 12.321773 4.891335 45 H 4.093329 8.325560 9.981472 5.620515 7.051488 46 H 2.439694 6.039070 8.192884 5.636877 4.826851 47 H 5.827603 9.797124 11.638459 3.483960 8.848601 48 H 4.828954 7.963312 10.165514 3.483029 7.220563 11 12 13 14 15 11 C 0.000000 12 C 2.538352 0.000000 13 C 2.516188 2.524435 0.000000 14 C 1.526081 3.890887 3.053989 0.000000 15 C 1.500173 2.876544 3.848241 2.482098 0.000000 16 C 3.167228 3.064656 1.390025 3.839864 4.484958 17 C 3.537703 3.649749 1.392257 3.571474 4.870605 18 C 3.659762 4.401943 5.860922 4.257892 2.213768 19 C 4.437573 4.368660 2.443085 4.850612 5.817050 20 C 4.711879 4.804600 2.431800 4.631487 6.125645 21 C 4.793165 2.523257 3.432236 5.994418 5.376975 22 C 3.902292 4.473838 6.137475 4.769737 2.429449 23 C 5.049963 5.066657 2.783955 5.155428 6.497261 24 C 4.919273 5.545239 6.993036 5.287971 3.573899 25 C 5.582109 3.463943 3.998014 6.491953 6.157333 26 C 6.147112 6.651025 8.278334 6.575607 4.715550 27 C 5.193017 5.846294 7.011813 5.296021 4.108923 28 C 7.333632 7.794448 9.379194 7.634631 5.959583 29 C 6.551159 7.117729 8.277682 6.559403 5.490490 30 C 7.511157 8.002564 9.383160 7.631415 6.287415 31 C 8.882758 9.331616 10.680511 8.929292 7.695804 32 H 1.090440 2.802099 2.632338 2.152794 2.109287 33 H 2.847445 1.088495 3.444079 4.169817 2.626005 34 H 2.715223 1.085439 2.893203 4.193240 3.015001 35 H 2.153184 4.161119 3.516666 1.086992 2.719952 36 H 2.163806 4.222267 2.678707 1.088642 3.432226 37 H 2.157636 4.687541 3.994447 1.088436 2.727013 38 H 3.217940 2.428215 2.676602 3.756104 3.736298 39 H 3.716852 3.897856 2.125058 3.558285 4.884024 40 H 5.154938 5.039390 3.415713 5.642003 6.467322 41 H 5.586768 5.717778 3.414087 5.321579 6.973765 42 H 4.944163 2.858970 3.758316 6.230007 5.516620 43 H 4.933939 5.329022 7.130690 5.815178 3.485459 44 H 6.436383 4.443561 4.779564 7.212585 7.011430 45 H 6.333128 6.789600 8.539023 6.900629 4.842326 46 H 4.539213 5.281658 6.175914 4.514809 3.701844 47 H 8.270959 8.677773 10.356638 8.615604 6.853039 48 H 7.011401 7.576853 8.531763 6.869868 6.119515 16 17 18 19 20 16 C 0.000000 17 C 2.366273 0.000000 18 C 6.619919 6.742254 0.000000 19 C 1.380289 2.780211 7.973930 0.000000 20 C 2.749505 1.388140 8.080094 2.420959 0.000000 21 C 3.408830 4.184236 6.838200 4.136738 4.806091 22 C 6.633445 7.217949 1.368528 7.987422 8.492081 23 C 2.357898 2.379780 8.595139 1.383354 1.382097 24 C 7.888321 7.712909 1.466500 9.231261 9.081184 25 C 4.523372 4.137436 7.348746 5.117142 4.767713 26 C 9.093701 9.063190 2.502779 10.453891 10.430306 27 C 8.087411 7.492978 2.474313 9.374678 8.857587 28 C 10.284895 10.051371 3.768384 11.635029 11.428373 29 C 9.403129 8.655321 3.750349 10.671645 10.006680 30 C 10.428195 9.873355 4.258498 11.738564 11.240906 31 C 11.770594 11.087382 5.685141 13.064834 12.442648 32 H 2.763797 3.830376 4.305785 3.981701 4.796752 33 H 4.117548 4.454030 3.632834 5.439903 5.704548 34 H 2.947853 4.201253 4.652620 4.234452 5.203365 35 H 4.558208 3.780379 4.043143 5.572998 4.938542 36 H 3.382186 2.935024 5.317167 4.156655 3.785008 37 H 4.561580 4.567200 4.299148 5.514715 5.515720 38 H 3.948630 2.842642 4.894960 4.993970 4.150997 39 H 3.343212 1.079620 6.514997 3.859787 2.142551 40 H 2.146500 3.859060 8.639451 1.078900 3.402875 41 H 3.828999 2.159434 8.835604 3.391519 1.079610 42 H 3.351502 4.697228 7.067415 4.016309 5.212543 43 H 7.545875 8.249446 2.210163 8.891718 9.512153 44 H 5.390829 4.650305 8.086542 5.855788 5.162117 45 H 9.212753 9.451875 2.732750 10.579710 10.796949 46 H 7.329991 6.541429 2.659907 8.569078 7.891017 47 H 11.211357 11.075724 4.640893 12.572112 12.452920 48 H 9.743070 8.740178 4.615047 10.953244 10.053425 21 22 23 24 25 21 C 0.000000 22 C 6.794665 0.000000 23 C 4.761969 8.801918 0.000000 24 C 7.897885 2.531842 9.736953 0.000000 25 C 2.087091 7.656916 5.201780 8.123697 0.000000 26 C 8.924728 3.018618 11.034789 1.399039 9.224636 27 C 8.129837 3.764216 9.686582 1.398813 8.017834 28 C 10.005946 4.398041 12.130065 2.417391 10.103328 29 C 9.301457 4.943143 10.912228 2.418171 9.010312 30 C 10.180735 5.201929 12.078873 2.792195 10.009254 31 C 11.435359 6.605112 13.343116 4.218857 11.121717 32 H 4.766885 4.222580 4.829833 5.677631 5.908130 33 H 3.238175 3.780821 6.088608 4.663718 3.879985 34 H 2.642336 4.407044 5.187992 5.938845 4.126624 35 H 6.316059 4.845781 5.700658 4.823488 6.494490 36 H 5.972474 5.788738 4.296090 6.342243 6.425184 37 H 6.863779 4.692980 5.909433 5.327355 7.510366 38 H 3.745415 5.589155 5.039940 5.598252 3.222642 39 H 4.670810 7.181028 3.363046 7.315304 4.216670 40 H 4.587343 8.505550 2.156383 9.960423 5.814184 41 H 5.637991 9.353179 2.137012 9.737655 5.276687 42 H 1.077107 6.822852 4.896734 8.240040 3.143520 43 H 7.509521 1.076314 9.769479 2.937754 8.439289 44 H 3.127967 8.503928 5.726519 8.733526 1.077055 45 H 9.022834 2.720666 11.280635 2.156393 9.541554 46 H 7.542356 4.025828 8.783322 2.139478 7.326446 47 H 10.843565 5.056395 13.117590 3.396950 10.999380 48 H 9.667222 5.881351 11.060827 3.398067 9.161720 26 27 28 29 30 26 C 0.000000 27 C 2.409344 0.000000 28 C 1.381129 2.782365 0.000000 29 C 2.783122 1.381948 2.421826 0.000000 30 C 2.404906 2.404218 1.399058 1.397810 0.000000 31 C 3.708707 3.708875 2.446940 2.446686 1.426662 32 H 6.798331 6.118595 8.059429 7.492743 8.367022 33 H 5.714262 5.005702 6.821650 6.238295 7.051801 34 H 6.935039 6.448674 8.170971 7.761462 8.539984 35 H 6.171332 4.578054 7.097268 5.758650 6.924317 36 H 7.648128 6.270908 8.689282 7.499558 8.628009 37 H 6.507293 5.465549 7.581978 6.704814 7.671577 38 H 6.899082 5.292906 7.763352 6.371871 7.537046 39 H 8.694163 6.917581 9.574503 7.987871 9.264214 40 H 11.126309 10.209418 12.355888 11.533689 12.546880 41 H 11.112021 9.381148 12.035223 10.450307 11.738022 42 H 9.201320 8.627122 10.361576 9.853829 10.662722 43 H 2.909659 4.306533 4.242069 5.304314 5.280986 44 H 9.837770 8.487476 10.615165 9.372001 10.404679 45 H 1.080634 3.394092 2.125629 3.863689 3.379004 46 H 3.383256 1.079597 3.861870 2.141035 3.387104 47 H 2.140221 3.862584 1.080233 3.399936 2.152157 48 H 3.863491 2.141653 3.400086 1.080383 2.150857 31 32 33 34 35 31 C 0.000000 32 H 9.763664 0.000000 33 H 8.369579 3.319044 0.000000 34 H 9.909599 2.560604 1.772566 0.000000 35 H 8.159778 3.051485 4.246438 4.685946 0.000000 36 H 9.897105 2.502461 4.720376 4.512358 1.770802 37 H 8.969075 2.478489 4.895281 4.821166 1.768268 38 H 8.709287 4.021868 2.545252 3.482348 3.454005 39 H 10.410098 4.277425 4.488518 4.652142 3.445553 40 H 13.899612 4.517648 6.118084 4.701505 6.456596 41 H 12.875156 5.765503 6.552354 6.204982 5.484298 42 H 11.963426 4.685027 3.630037 2.540427 6.707687 43 H 6.613842 5.156392 4.594747 5.166358 5.904254 44 H 11.429770 6.842470 4.767163 5.174583 7.103395 45 H 4.570464 6.833048 5.878412 6.909512 6.654389 46 H 4.584717 5.546752 4.557382 5.984068 3.694628 47 H 2.667588 8.936732 7.687706 8.988027 8.122783 48 H 2.667256 8.015734 6.751777 8.319318 5.957727 36 37 38 39 40 36 H 0.000000 37 H 1.767662 0.000000 38 H 3.935553 4.792565 0.000000 39 H 3.059339 4.606388 2.381548 0.000000 40 H 4.978681 6.183694 5.965606 4.938608 0.000000 41 H 4.434436 6.199463 4.705963 2.493515 4.286086 42 H 6.206483 6.988459 4.557672 5.339811 4.231523 43 H 6.830991 5.667016 6.563260 8.232206 9.344218 44 H 7.102636 8.264996 3.739448 4.572648 6.581481 45 H 7.980445 6.753365 7.393446 9.194413 11.165090 46 H 5.417472 4.818533 4.427287 5.911660 9.453793 47 H 9.682591 8.509194 8.774922 10.624790 13.256386 48 H 7.722334 7.086335 6.491071 7.969003 11.871048 41 42 43 44 45 41 H 0.000000 42 H 6.130580 0.000000 43 H 10.392042 7.468498 0.000000 44 H 5.471014 4.156265 9.289853 0.000000 45 H 11.551897 9.179817 2.247904 10.232132 0.000000 46 H 8.367804 8.099915 4.774406 7.768211 4.281940 47 H 13.081549 11.154109 4.690528 11.519252 2.448825 48 H 10.391030 10.305419 6.322159 9.414384 4.944037 46 47 48 46 H 0.000000 47 H 4.942100 0.000000 48 H 2.474027 4.291396 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899714 0.0620535 0.0603325 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.5244513692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.4846327930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000038 -0.000221 -0.000126 Rot= 1.000000 -0.000031 -0.000010 0.000024 Ang= -0.00 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40605123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3463 795. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2378 714. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912270 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000016555 0.000012647 -0.000064421 2 9 0.000012179 -0.000024173 -0.000031896 3 9 -0.000081994 -0.000010229 -0.000027668 4 8 -0.000001315 0.000039050 -0.000015119 5 7 -0.000084107 0.000080766 0.000037399 6 7 0.000038917 0.000059281 -0.000036035 7 7 -0.000009460 0.000010000 -0.000014277 8 7 -0.000035252 0.000027483 -0.000020431 9 7 0.000011181 0.000006608 0.000020229 10 6 -0.000049442 -0.000085664 0.000055281 11 6 -0.000004152 0.000034286 -0.000027516 12 6 0.000024684 -0.000050781 -0.000005240 13 6 0.000034579 0.000013378 -0.000055566 14 6 0.000005315 0.000020318 0.000046701 15 6 -0.000029782 -0.000056636 0.000060598 16 6 0.000037660 0.000005205 0.000024426 17 6 0.000040178 0.000002177 0.000053189 18 6 0.000034160 0.000032978 -0.000011244 19 6 -0.000091779 -0.000012286 -0.000050894 20 6 -0.000037790 0.000004568 -0.000016988 21 6 0.000078421 -0.000090060 0.000015260 22 6 -0.000021481 -0.000044110 0.000008204 23 6 0.000133628 0.000006867 0.000084424 24 6 -0.000048496 -0.000002706 -0.000043883 25 6 0.000041340 -0.000003156 -0.000014720 26 6 -0.000019605 0.000012538 -0.000004082 27 6 -0.000003333 -0.000044497 0.000108662 28 6 0.000017037 0.000010367 -0.000047453 29 6 0.000038927 0.000019635 -0.000035405 30 6 -0.000000340 -0.000009877 0.000069677 31 6 -0.000004080 0.000008081 -0.000059397 32 1 0.000004239 0.000012814 0.000007298 33 1 0.000004135 -0.000005414 -0.000014780 34 1 -0.000007267 0.000012016 0.000035209 35 1 -0.000006224 -0.000001840 -0.000003973 36 1 -0.000017808 -0.000002046 -0.000019729 37 1 0.000003252 -0.000008512 -0.000001514 38 1 0.000004731 0.000005279 -0.000004608 39 1 -0.000010201 -0.000003835 -0.000017901 40 1 0.000013347 -0.000001650 -0.000000314 41 1 0.000009712 0.000001480 0.000007994 42 1 -0.000005385 0.000008911 0.000012679 43 1 -0.000013596 -0.000010730 -0.000000849 44 1 -0.000007477 0.000005649 0.000006397 45 1 0.000006476 0.000008135 -0.000000936 46 1 -0.000011347 0.000006211 -0.000015877 47 1 -0.000007558 0.000000512 -0.000004533 48 1 -0.000001385 0.000000960 0.000013620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133628 RMS 0.000035069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086886 RMS 0.000018807 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -6.69D-07 DEPred=-7.07D-07 R= 9.46D-01 Trust test= 9.46D-01 RLast= 1.32D-02 DXMaxT set to 5.05D-01 ITU= 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.00390 0.00480 0.00560 0.00769 Eigenvalues --- 0.00973 0.01088 0.01330 0.01564 0.01734 Eigenvalues --- 0.01739 0.01766 0.01796 0.01846 0.02035 Eigenvalues --- 0.02112 0.02121 0.02181 0.02187 0.02216 Eigenvalues --- 0.02223 0.02225 0.02230 0.02239 0.02255 Eigenvalues --- 0.02260 0.02284 0.02289 0.02315 0.02320 Eigenvalues --- 0.02332 0.02392 0.02457 0.02527 0.02578 Eigenvalues --- 0.02650 0.03238 0.04042 0.04847 0.04934 Eigenvalues --- 0.05529 0.05675 0.05745 0.05827 0.06170 Eigenvalues --- 0.06733 0.07163 0.07962 0.09264 0.12889 Eigenvalues --- 0.15445 0.15763 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16006 0.16047 0.16077 0.16512 0.16806 Eigenvalues --- 0.17931 0.18758 0.19263 0.22021 0.22391 Eigenvalues --- 0.22414 0.22734 0.23298 0.23567 0.24160 Eigenvalues --- 0.24316 0.24600 0.24696 0.24962 0.24994 Eigenvalues --- 0.25029 0.25214 0.25560 0.25802 0.26645 Eigenvalues --- 0.27914 0.28223 0.29196 0.30065 0.30335 Eigenvalues --- 0.31851 0.32569 0.33155 0.34224 0.34916 Eigenvalues --- 0.34972 0.35014 0.35093 0.35301 0.35833 Eigenvalues --- 0.35911 0.35930 0.35939 0.36026 0.36075 Eigenvalues --- 0.36148 0.36279 0.36348 0.36471 0.36547 Eigenvalues --- 0.36808 0.40619 0.41568 0.42159 0.42895 Eigenvalues --- 0.43482 0.44816 0.45969 0.46077 0.46946 Eigenvalues --- 0.47356 0.47593 0.48001 0.48147 0.48364 Eigenvalues --- 0.48816 0.49219 0.49735 0.51953 0.52870 Eigenvalues --- 0.53437 0.53913 0.55773 0.58025 0.61481 Eigenvalues --- 0.65496 0.67281 1.28594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.26316295D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68733 -0.35100 -0.27765 0.30975 -0.38810 RFO-DIIS coefs: -0.07446 0.12652 0.02448 -0.04149 -0.01540 Iteration 1 RMS(Cart)= 0.00572271 RMS(Int)= 0.00001143 Iteration 2 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29466 -0.00006 0.00039 -0.00027 0.00011 3.29477 R2 3.23232 -0.00004 -0.00020 0.00006 -0.00014 3.23218 R3 2.55496 -0.00002 -0.00001 -0.00001 -0.00002 2.55494 R4 2.53242 0.00009 -0.00002 0.00007 0.00005 2.53247 R5 2.65763 0.00003 -0.00017 0.00014 -0.00004 2.65759 R6 1.83607 0.00000 -0.00005 0.00005 0.00000 1.83607 R7 2.55146 0.00003 -0.00026 0.00021 -0.00005 2.55141 R8 2.73070 0.00005 -0.00009 0.00015 0.00006 2.73076 R9 2.53024 -0.00006 0.00010 -0.00013 -0.00003 2.53021 R10 2.44753 0.00006 -0.00000 0.00002 0.00002 2.44754 R11 2.59976 0.00001 0.00018 -0.00007 0.00012 2.59987 R12 2.49505 -0.00002 0.00003 -0.00005 -0.00003 2.49502 R13 2.49635 0.00006 -0.00001 0.00006 0.00006 2.49641 R14 2.55509 0.00002 0.00012 -0.00006 0.00006 2.55516 R15 2.19126 0.00000 0.00009 -0.00006 0.00003 2.19129 R16 2.93596 -0.00005 0.00012 -0.00007 0.00005 2.93601 R17 2.91668 0.00001 -0.00014 0.00007 -0.00007 2.91660 R18 2.88468 -0.00005 0.00015 -0.00019 -0.00004 2.88464 R19 2.88388 -0.00003 -0.00004 -0.00002 -0.00006 2.88382 R20 2.83492 -0.00001 -0.00006 0.00002 -0.00004 2.83488 R21 2.06063 -0.00000 -0.00011 0.00003 -0.00007 2.06056 R22 2.05696 0.00000 -0.00003 0.00003 -0.00000 2.05696 R23 2.05118 0.00003 -0.00006 0.00009 0.00003 2.05121 R24 2.62677 -0.00001 -0.00009 0.00004 -0.00004 2.62672 R25 2.63098 -0.00004 0.00024 -0.00019 0.00005 2.63103 R26 2.05412 -0.00000 0.00007 -0.00007 0.00000 2.05412 R27 2.05724 0.00002 -0.00011 0.00010 -0.00001 2.05723 R28 2.05685 0.00001 -0.00003 0.00004 0.00001 2.05685 R29 2.60837 0.00004 -0.00005 0.00009 0.00004 2.60841 R30 2.62320 0.00001 -0.00009 0.00006 -0.00003 2.62317 R31 2.04019 0.00000 -0.00003 0.00003 -0.00000 2.04018 R32 2.58614 0.00002 -0.00004 0.00004 -0.00000 2.58614 R33 2.77128 -0.00003 0.00002 -0.00004 -0.00002 2.77126 R34 2.61416 -0.00006 0.00004 -0.00009 -0.00005 2.61411 R35 2.03883 -0.00001 0.00003 -0.00004 -0.00000 2.03883 R36 2.61179 -0.00000 0.00011 -0.00007 0.00004 2.61183 R37 2.04017 -0.00001 0.00003 -0.00003 -0.00000 2.04017 R38 2.03544 0.00000 -0.00007 0.00007 -0.00001 2.03543 R39 2.03394 -0.00001 0.00002 -0.00003 -0.00001 2.03393 R40 2.64380 0.00000 0.00013 -0.00006 0.00007 2.64387 R41 2.64337 -0.00007 0.00017 -0.00019 -0.00002 2.64335 R42 2.03534 0.00000 -0.00005 0.00005 -0.00000 2.03533 R43 2.60996 0.00003 -0.00001 0.00002 0.00002 2.60997 R44 2.04210 -0.00000 -0.00010 0.00006 -0.00004 2.04206 R45 2.61150 0.00004 -0.00007 0.00010 0.00002 2.61152 R46 2.04014 0.00002 -0.00010 0.00008 -0.00002 2.04012 R47 2.64384 -0.00004 0.00012 -0.00012 -0.00001 2.64383 R48 2.04134 -0.00001 -0.00002 0.00000 -0.00002 2.04132 R49 2.64148 -0.00001 0.00009 -0.00008 0.00000 2.64148 R50 2.04163 -0.00001 -0.00001 -0.00002 -0.00003 2.04160 R51 2.69600 0.00002 -0.00019 0.00015 -0.00004 2.69596 A1 1.56021 0.00002 -0.00012 0.00010 -0.00002 1.56019 A2 1.86436 0.00002 -0.00047 0.00047 0.00000 1.86436 A3 2.09308 -0.00003 -0.00015 0.00010 -0.00005 2.09303 A4 1.91276 0.00002 0.00009 -0.00004 0.00005 1.91282 A5 2.26846 0.00001 0.00021 -0.00010 0.00011 2.26857 A6 1.95347 -0.00002 -0.00009 0.00009 -0.00001 1.95346 A7 1.79042 0.00001 -0.00028 0.00028 -0.00000 1.79042 A8 1.79169 0.00000 -0.00048 0.00045 -0.00003 1.79166 A9 1.87201 0.00003 -0.00036 0.00024 -0.00012 1.87189 A10 1.89717 -0.00003 -0.00010 0.00001 -0.00009 1.89708 A11 1.92948 -0.00001 0.00040 -0.00023 0.00017 1.92965 A12 1.92140 0.00001 0.00021 -0.00002 0.00019 1.92159 A13 1.91199 -0.00003 -0.00009 0.00012 0.00003 1.91202 A14 1.93088 0.00004 -0.00007 -0.00010 -0.00017 1.93071 A15 1.93885 0.00000 0.00002 0.00004 0.00005 1.93890 A16 1.94789 0.00001 -0.00011 0.00012 0.00001 1.94790 A17 1.85407 -0.00000 -0.00022 0.00015 -0.00007 1.85400 A18 1.92343 0.00000 -0.00025 0.00022 -0.00003 1.92340 A19 1.91291 -0.00000 0.00015 -0.00015 -0.00001 1.91290 A20 1.88447 -0.00001 0.00044 -0.00040 0.00004 1.88451 A21 1.92844 -0.00002 -0.00032 0.00016 -0.00016 1.92828 A22 1.90173 0.00000 -0.00015 0.00008 -0.00007 1.90165 A23 1.88109 -0.00000 0.00017 -0.00017 -0.00000 1.88109 A24 1.89134 -0.00002 0.00034 -0.00023 0.00011 1.89145 A25 1.95393 0.00004 0.00009 0.00005 0.00015 1.95407 A26 1.90674 -0.00000 -0.00014 0.00011 -0.00003 1.90671 A27 2.13846 -0.00002 -0.00011 -0.00001 -0.00012 2.13835 A28 2.11093 0.00002 0.00018 -0.00006 0.00013 2.11106 A29 2.03379 0.00000 -0.00008 0.00006 -0.00001 2.03378 A30 1.91698 0.00001 0.00034 -0.00019 0.00015 1.91713 A31 1.92999 0.00001 -0.00009 0.00009 0.00000 1.92999 A32 1.92164 -0.00000 -0.00014 0.00008 -0.00006 1.92158 A33 1.90175 -0.00001 0.00001 -0.00002 -0.00002 1.90174 A34 1.89801 -0.00000 -0.00010 0.00003 -0.00006 1.89795 A35 1.89494 -0.00000 -0.00002 0.00001 -0.00001 1.89493 A36 1.98677 0.00001 0.00005 -0.00006 -0.00001 1.98676 A37 2.11777 -0.00004 0.00013 -0.00017 -0.00004 2.11773 A38 2.17863 0.00004 -0.00018 0.00022 0.00005 2.17868 A39 2.07538 -0.00002 -0.00004 0.00000 -0.00004 2.07535 A40 2.04811 0.00001 -0.00005 0.00005 -0.00001 2.04810 A41 2.15966 0.00001 0.00009 -0.00005 0.00005 2.15971 A42 2.12932 -0.00001 0.00002 -0.00004 -0.00002 2.12930 A43 2.05971 0.00002 0.00007 0.00004 0.00011 2.05982 A44 2.09415 -0.00002 -0.00009 -0.00000 -0.00009 2.09405 A45 2.00017 -0.00001 -0.00004 -0.00003 -0.00007 2.00010 A46 2.07542 -0.00001 0.00031 -0.00019 0.00012 2.07554 A47 2.20758 0.00001 -0.00027 0.00022 -0.00005 2.20754 A48 2.04412 -0.00002 -0.00001 -0.00003 -0.00004 2.04408 A49 2.11352 0.00000 0.00001 -0.00001 -0.00000 2.11351 A50 2.12555 0.00002 0.00001 0.00004 0.00005 2.12559 A51 2.06683 0.00000 -0.00001 0.00002 0.00001 2.06684 A52 2.12237 -0.00001 -0.00005 0.00000 -0.00004 2.12233 A53 2.09399 0.00001 0.00006 -0.00003 0.00003 2.09402 A54 1.92597 -0.00002 0.00022 -0.00024 -0.00002 1.92595 A55 2.14120 0.00002 -0.00028 0.00027 -0.00001 2.14119 A56 2.21600 -0.00000 0.00006 -0.00003 0.00003 2.21603 A57 1.92413 0.00001 0.00021 -0.00010 0.00011 1.92424 A58 2.10777 -0.00002 -0.00027 0.00007 -0.00021 2.10756 A59 2.25128 0.00001 0.00007 0.00003 0.00010 2.25138 A60 2.06727 -0.00000 0.00001 0.00000 0.00002 2.06728 A61 2.08327 -0.00002 -0.00000 -0.00003 -0.00004 2.08323 A62 2.13265 0.00002 -0.00001 0.00003 0.00002 2.13267 A63 2.12400 0.00002 -0.00022 0.00022 0.00000 2.12400 A64 2.08417 -0.00000 0.00024 -0.00014 0.00011 2.08427 A65 2.07502 -0.00002 -0.00003 -0.00008 -0.00011 2.07491 A66 2.00371 -0.00001 0.00045 -0.00045 0.00000 2.00371 A67 2.12309 0.00001 -0.00025 0.00026 0.00001 2.12310 A68 2.15637 -0.00000 -0.00020 0.00019 -0.00001 2.15636 A69 2.10841 0.00001 0.00001 0.00004 0.00005 2.10845 A70 2.09941 0.00000 0.00015 -0.00003 0.00012 2.09952 A71 2.07536 -0.00001 -0.00016 -0.00001 -0.00016 2.07519 A72 2.10879 0.00002 0.00010 0.00001 0.00011 2.10890 A73 2.07349 -0.00000 0.00018 -0.00011 0.00008 2.07357 A74 2.10090 -0.00002 -0.00029 0.00010 -0.00018 2.10071 A75 2.09034 0.00001 -0.00012 0.00011 -0.00001 2.09033 A76 2.09989 -0.00001 -0.00009 0.00004 -0.00005 2.09984 A77 2.09295 -0.00000 0.00021 -0.00015 0.00006 2.09301 A78 2.08989 0.00000 -0.00018 0.00013 -0.00005 2.08984 A79 2.10084 -0.00000 -0.00004 0.00001 -0.00002 2.10082 A80 2.09245 0.00000 0.00022 -0.00014 0.00007 2.09253 A81 2.09392 -0.00002 0.00021 -0.00020 0.00001 2.09393 A82 2.09405 0.00002 -0.00014 0.00013 -0.00002 2.09403 A83 2.09522 -0.00001 -0.00007 0.00007 0.00001 2.09522 A84 3.14238 -0.00005 0.00040 -0.00044 -0.00004 3.14234 A85 3.14208 -0.00001 -0.00015 0.00016 0.00001 3.14209 D1 0.00585 -0.00001 -0.00001 -0.00020 -0.00021 0.00564 D2 -3.13061 -0.00000 -0.00037 0.00023 -0.00014 -3.13074 D3 -0.00529 0.00001 -0.00018 0.00036 0.00018 -0.00511 D4 3.13599 0.00001 0.00094 -0.00002 0.00092 3.13691 D5 -2.89018 -0.00001 -0.00054 0.00036 -0.00017 -2.89035 D6 -0.81319 -0.00000 -0.00054 0.00048 -0.00006 -0.81325 D7 1.30935 0.00001 -0.00044 0.00021 -0.00023 1.30912 D8 3.02707 0.00000 0.00109 -0.00045 0.00064 3.02770 D9 0.01444 0.00000 0.00002 -0.00016 -0.00014 0.01430 D10 -1.01148 0.00002 0.00005 0.00046 0.00052 -1.01097 D11 1.06460 -0.00001 0.00018 0.00033 0.00051 1.06511 D12 3.13175 -0.00001 0.00002 0.00041 0.00043 3.13218 D13 1.97134 0.00002 0.00135 0.00011 0.00146 1.97280 D14 -2.23576 -0.00001 0.00148 -0.00002 0.00146 -2.23431 D15 -0.16861 -0.00001 0.00132 0.00006 0.00138 -0.16723 D16 -0.02085 0.00000 0.00001 0.00023 0.00024 -0.02061 D17 3.12695 0.00000 -0.00006 0.00023 0.00018 3.12713 D18 -3.01648 0.00001 -0.00116 0.00054 -0.00062 -3.01710 D19 0.13132 0.00001 -0.00123 0.00055 -0.00068 0.13064 D20 -0.00463 0.00001 0.00019 -0.00001 0.00018 -0.00446 D21 3.13162 0.00000 0.00057 -0.00046 0.00010 3.13172 D22 0.00040 -0.00000 -0.00034 0.00030 -0.00004 0.00037 D23 -3.13778 -0.00001 -0.00064 -0.00010 -0.00075 -3.13853 D24 -0.00378 -0.00000 -0.00005 0.00004 -0.00001 -0.00378 D25 3.13248 0.00000 0.00016 -0.00002 0.00014 3.13262 D26 0.01712 -0.00001 -0.00005 -0.00018 -0.00023 0.01689 D27 -3.13102 -0.00001 0.00002 -0.00019 -0.00016 -3.13118 D28 -0.00818 0.00001 0.00006 0.00009 0.00015 -0.00803 D29 3.13886 0.00000 -0.00015 0.00015 0.00000 3.13886 D30 -0.92540 -0.00001 -0.00123 -0.00005 -0.00128 -0.92668 D31 1.22879 -0.00000 -0.00162 0.00035 -0.00127 1.22752 D32 -3.00454 -0.00001 -0.00128 0.00002 -0.00126 -3.00580 D33 -2.98671 0.00001 -0.00103 -0.00018 -0.00121 -2.98792 D34 -0.83253 0.00002 -0.00141 0.00021 -0.00120 -0.83373 D35 1.21733 0.00001 -0.00108 -0.00011 -0.00119 1.21614 D36 1.16945 -0.00002 -0.00101 -0.00012 -0.00113 1.16831 D37 -2.95955 -0.00001 -0.00140 0.00028 -0.00112 -2.96067 D38 -0.90970 -0.00002 -0.00106 -0.00005 -0.00111 -0.91081 D39 1.28866 -0.00002 -0.00003 -0.00020 -0.00022 1.28844 D40 -0.79372 -0.00001 0.00014 -0.00025 -0.00011 -0.79383 D41 -2.89774 -0.00001 0.00003 -0.00027 -0.00024 -2.89798 D42 -2.94879 -0.00001 -0.00040 0.00008 -0.00031 -2.94910 D43 1.25202 0.00001 -0.00023 0.00003 -0.00020 1.25182 D44 -0.85201 0.00000 -0.00034 0.00001 -0.00033 -0.85233 D45 -0.83302 -0.00001 -0.00042 0.00015 -0.00027 -0.83329 D46 -2.91540 0.00000 -0.00026 0.00010 -0.00015 -2.91555 D47 1.26376 -0.00001 -0.00036 0.00008 -0.00028 1.26348 D48 -3.03866 -0.00001 -0.00129 0.00014 -0.00116 -3.03982 D49 0.10282 -0.00000 -0.00108 -0.00013 -0.00121 0.10161 D50 1.18518 -0.00002 -0.00104 -0.00009 -0.00113 1.18405 D51 -1.95652 -0.00001 -0.00082 -0.00036 -0.00118 -1.95771 D52 -0.93615 -0.00004 -0.00119 -0.00008 -0.00127 -0.93742 D53 2.20534 -0.00003 -0.00098 -0.00035 -0.00133 2.20401 D54 1.12599 0.00001 -0.00030 0.00009 -0.00021 1.12578 D55 -0.97352 0.00001 -0.00047 0.00018 -0.00029 -0.97381 D56 -3.06758 0.00001 -0.00029 0.00006 -0.00024 -3.06781 D57 -1.04214 -0.00001 0.00001 -0.00025 -0.00025 -1.04239 D58 3.14153 -0.00001 -0.00016 -0.00016 -0.00032 3.14121 D59 1.04748 -0.00001 0.00001 -0.00028 -0.00027 1.04721 D60 -3.11367 -0.00000 -0.00047 0.00020 -0.00027 -3.11395 D61 1.07000 0.00000 -0.00064 0.00030 -0.00035 1.06965 D62 -1.02406 0.00000 -0.00047 0.00017 -0.00030 -1.02435 D63 1.84348 0.00000 -0.00207 0.00000 -0.00206 1.84141 D64 -1.29240 0.00001 -0.00247 0.00049 -0.00198 -1.29438 D65 -2.27680 0.00001 -0.00230 0.00029 -0.00201 -2.27881 D66 0.87051 0.00002 -0.00270 0.00078 -0.00193 0.86858 D67 -0.18795 0.00001 -0.00200 -0.00001 -0.00201 -0.18996 D68 2.95936 0.00001 -0.00240 0.00047 -0.00193 2.95743 D69 0.00589 -0.00001 0.00021 -0.00035 -0.00014 0.00576 D70 3.13884 0.00000 0.00013 -0.00016 -0.00003 3.13881 D71 -3.13559 -0.00002 0.00001 -0.00009 -0.00008 -3.13568 D72 -0.00264 -0.00001 -0.00007 0.00010 0.00002 -0.00262 D73 -3.14074 0.00000 -0.00014 0.00024 0.00010 -3.14064 D74 0.00720 0.00000 -0.00020 0.00037 0.00017 0.00737 D75 0.00075 0.00001 0.00006 -0.00002 0.00005 0.00080 D76 -3.13450 0.00001 -0.00000 0.00012 0.00012 -3.13438 D77 3.13574 0.00001 -0.00001 0.00005 0.00005 3.13579 D78 -0.00303 0.00001 -0.00007 0.00010 0.00003 -0.00300 D79 0.00266 -0.00000 0.00007 -0.00013 -0.00006 0.00261 D80 -3.13611 -0.00000 0.00001 -0.00008 -0.00007 -3.13618 D81 0.00096 -0.00001 -0.00005 -0.00002 -0.00007 0.00089 D82 -3.14066 -0.00000 0.00011 -0.00006 0.00005 -3.14061 D83 3.13609 -0.00000 0.00001 -0.00016 -0.00015 3.13594 D84 -0.00553 -0.00000 0.00018 -0.00020 -0.00002 -0.00555 D85 0.00399 -0.00001 0.00033 -0.00045 -0.00012 0.00387 D86 -3.13726 -0.00000 -0.00091 -0.00003 -0.00094 -3.13820 D87 -3.14131 0.00000 0.00066 -0.00001 0.00065 -3.14066 D88 0.00063 0.00000 -0.00058 0.00041 -0.00017 0.00046 D89 -3.05060 -0.00002 -0.00673 -0.00011 -0.00683 -3.05744 D90 0.09084 -0.00002 -0.00693 -0.00010 -0.00702 0.08382 D91 0.09484 -0.00003 -0.00707 -0.00056 -0.00764 0.08721 D92 -3.04690 -0.00003 -0.00727 -0.00056 -0.00783 -3.05473 D93 -3.14135 0.00000 -0.00011 0.00012 0.00001 -3.14135 D94 -0.00077 0.00000 -0.00006 0.00008 0.00003 -0.00074 D95 -0.00261 0.00000 -0.00005 0.00007 0.00002 -0.00258 D96 3.13798 0.00001 0.00001 0.00003 0.00004 3.13802 D97 3.13962 0.00000 0.00011 -0.00005 0.00005 3.13967 D98 -0.00096 -0.00000 0.00005 -0.00001 0.00004 -0.00092 D99 -0.00195 -0.00000 -0.00006 -0.00001 -0.00007 -0.00202 D100 3.14066 -0.00000 -0.00011 0.00002 -0.00009 3.14057 D101 -3.13843 -0.00001 -0.00042 -0.00008 -0.00050 -3.13893 D102 0.00983 -0.00001 -0.00094 -0.00001 -0.00095 0.00888 D103 0.00331 -0.00000 -0.00022 -0.00009 -0.00031 0.00300 D104 -3.13162 -0.00000 -0.00074 -0.00002 -0.00076 -3.13238 D105 3.13947 0.00000 0.00040 0.00005 0.00045 3.13992 D106 -0.00036 0.00000 0.00034 0.00003 0.00036 0.00000 D107 -0.00226 0.00000 0.00020 0.00006 0.00026 -0.00200 D108 3.14109 0.00000 0.00014 0.00004 0.00018 3.14127 D109 -0.00222 0.00000 0.00009 0.00006 0.00015 -0.00208 D110 -3.14024 0.00000 -0.00009 0.00003 -0.00006 -3.14031 D111 3.13280 0.00000 0.00060 -0.00001 0.00059 3.13338 D112 -0.00522 0.00000 0.00042 -0.00004 0.00038 -0.00485 D113 0.00015 0.00000 -0.00005 -0.00000 -0.00005 0.00010 D114 -3.14059 -0.00000 -0.00020 0.00001 -0.00019 -3.14077 D115 3.13995 0.00000 0.00002 0.00003 0.00004 3.14000 D116 -0.00078 0.00000 -0.00014 0.00004 -0.00010 -0.00088 D117 0.00005 0.00000 0.00007 0.00001 0.00008 0.00013 D118 -3.13982 0.00000 0.00004 -0.00004 0.00001 -3.13981 D119 3.13809 0.00000 0.00025 0.00004 0.00028 3.13837 D120 -0.00178 0.00000 0.00022 -0.00001 0.00022 -0.00157 D121 0.00098 -0.00000 -0.00009 -0.00003 -0.00012 0.00085 D122 3.14085 -0.00000 -0.00007 0.00001 -0.00006 3.14079 D123 -3.14147 -0.00000 0.00006 -0.00005 0.00001 -3.14145 D124 -0.00160 0.00000 0.00009 -0.00001 0.00008 -0.00152 Item Value Threshold Converged? Maximum Force 0.000087 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.037479 0.000006 NO RMS Displacement 0.005723 0.000004 NO Predicted change in Energy=-5.325585D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747471 -1.553845 2.604453 2 9 0 -3.560194 -0.954937 1.729068 3 9 0 -6.919837 -0.961844 -1.519757 4 8 0 -0.781113 0.324980 -1.206475 5 7 0 -2.194965 1.986356 0.816429 6 7 0 1.565955 -1.041343 0.235968 7 7 0 -1.986638 2.729408 -0.291439 8 7 0 -3.811624 3.454143 0.810171 9 7 0 8.666604 0.754316 -1.751822 10 6 0 -1.503877 -0.180108 -0.110901 11 6 0 -0.862216 -1.541033 0.276452 12 6 0 -1.384183 0.815703 1.062179 13 6 0 -2.967696 -0.394202 -0.487132 14 6 0 -0.772423 -2.469396 -0.931400 15 6 0 0.494051 -1.357386 0.890674 16 6 0 -3.930008 -0.773803 0.441288 17 6 0 -3.404115 -0.214516 -1.796981 18 6 0 2.659360 -0.930123 1.063556 19 6 0 -5.260140 -0.971193 0.129776 20 6 0 -4.729939 -0.402157 -2.162860 21 6 0 -3.291479 2.421753 1.449527 22 6 0 2.400101 -1.171335 2.385474 23 6 0 -5.634609 -0.777696 -1.187771 24 6 0 3.956713 -0.573107 0.480456 25 6 0 -2.981226 3.596627 -0.247372 26 6 0 5.124706 -0.541097 1.249987 27 6 0 4.034780 -0.255823 -0.879647 28 6 0 6.336535 -0.199217 0.682419 29 6 0 5.241851 0.086607 -1.458899 30 6 0 6.401359 0.117189 -0.678845 31 6 0 7.651111 0.468838 -1.270257 32 1 0 -1.515630 -1.982631 1.029458 33 1 0 -0.342490 1.119065 1.149755 34 1 0 -1.709579 0.378258 2.000780 35 1 0 -0.099769 -2.046075 -1.672945 36 1 0 -1.753852 -2.607301 -1.381857 37 1 0 -0.390557 -3.442365 -0.627740 38 1 0 -1.026429 1.260657 -1.297842 39 1 0 -2.675211 0.073826 -2.539366 40 1 0 -5.972521 -1.261222 0.886361 41 1 0 -5.061167 -0.261895 -3.180785 42 1 0 -3.659289 1.968037 2.354518 43 1 0 3.074927 -1.146089 3.223574 44 1 0 -3.103063 4.355542 -1.001855 45 1 0 5.092054 -0.790373 2.300949 46 1 0 3.132802 -0.281214 -1.472349 47 1 0 7.233633 -0.178212 1.283793 48 1 0 5.293424 0.331050 -2.509987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436324 0.000000 3 F 8.726235 4.673554 0.000000 4 O 4.515498 4.240152 6.279968 0.000000 5 N 4.938420 3.368674 6.039376 2.975111 0.000000 6 N 2.557792 5.339871 8.665884 3.075094 4.862964 7 N 5.848744 4.486972 6.282559 2.841102 1.350147 8 N 7.006050 4.510829 5.881369 4.800263 2.183580 9 N 9.328312 12.827031 15.682352 9.473177 11.228869 10 C 3.785349 2.866057 5.650540 1.406337 2.455832 11 C 2.830344 3.119726 6.344809 2.384880 3.809235 12 C 3.540807 2.883563 6.361567 2.398186 1.445057 13 C 4.970427 2.361571 4.124069 2.411602 2.821957 14 C 3.956080 4.140452 6.356852 2.807895 4.993221 15 C 1.743519 4.159540 7.805918 2.975639 4.291495 16 C 5.212155 1.352016 3.580521 3.719945 3.281704 17 C 6.196942 3.606328 3.604948 2.742242 3.624333 18 C 2.533517 6.255108 9.921467 4.308732 5.668456 19 C 6.523412 2.334055 2.340009 4.850496 4.314381 20 C 7.352257 4.101338 2.349996 4.127545 4.583367 21 C 5.783801 3.398880 5.781899 4.213401 1.338928 22 C 1.710396 6.000235 10.107223 5.026050 5.792025 23 C 7.464203 3.583652 1.340125 4.977215 4.846437 24 C 3.971454 7.629464 11.065772 5.108746 6.671347 25 C 6.968748 4.995823 6.157213 4.057592 2.083950 26 C 4.692592 8.707943 12.366063 6.454687 7.755874 27 C 4.962884 8.060880 10.995992 4.861787 6.834747 28 C 6.063569 9.980573 13.459664 7.382656 8.808018 29 C 6.277051 9.419339 12.206949 6.032962 8.005773 30 C 6.748248 10.304370 13.391254 7.204822 8.923363 31 C 8.170978 11.692581 14.643143 8.433692 10.178523 32 H 2.790358 2.392875 6.061844 3.296055 4.032336 33 H 3.232432 3.871784 7.397159 2.524832 2.072430 34 H 3.183479 2.296958 6.429373 3.339367 2.055302 35 H 4.388194 4.973813 6.907412 2.510722 5.181441 36 H 4.822557 3.958665 5.423462 3.094390 5.111626 37 H 3.912632 4.667809 7.041319 3.831495 5.900214 38 H 5.127968 4.526699 6.302461 0.971607 2.522352 39 H 6.389284 4.478959 4.486542 2.329654 3.892270 40 H 6.942317 2.573575 2.603159 5.817793 4.982127 41 H 8.299300 5.180721 2.589130 4.749862 5.408092 42 H 5.646739 2.990783 5.850246 4.864587 2.123747 43 H 2.442668 6.804038 11.064739 6.054620 6.586223 44 H 7.921675 5.988998 6.565865 4.656045 3.121512 45 H 4.421584 8.672688 12.606058 6.931098 7.938178 46 H 4.891801 7.449777 10.075766 3.969495 6.226193 47 H 6.760681 10.830895 14.449729 8.407781 9.685156 48 H 7.097606 9.899995 12.321358 6.212823 8.359488 6 7 8 9 10 6 N 0.000000 7 N 5.207460 0.000000 8 N 7.032600 2.251523 0.000000 9 N 7.589131 10.932761 13.021483 0.000000 10 C 3.207166 2.954816 4.402483 10.344295 0.000000 11 C 2.479384 4.452358 5.825431 10.009042 1.553669 12 C 3.582535 2.420227 3.594071 10.437465 1.543400 13 C 4.636341 3.279895 4.147888 11.759059 1.526484 14 C 2.978271 5.376935 6.881724 10.008029 2.539504 15 C 1.295184 4.924743 6.457254 8.844924 2.526034 16 C 5.506301 4.072599 4.245658 12.877093 2.558027 17 C 5.433058 3.597581 4.519112 12.109621 2.540660 18 C 1.375793 6.067411 7.820461 6.844755 4.390263 19 C 6.827281 4.958596 4.705819 14.158813 3.846200 20 C 6.767660 4.564495 4.955126 13.452648 3.829794 21 C 6.087727 2.197322 1.321044 12.490986 3.521383 22 C 2.309345 6.451755 7.903301 7.752058 4.738720 23 C 7.344703 5.139151 5.022301 14.394092 4.310419 24 C 2.448416 6.842942 8.756398 5.378493 5.506559 25 C 6.513159 1.320309 1.352131 12.083627 4.057698 26 C 3.734058 7.977682 9.798641 4.820165 6.776462 27 C 2.820769 6.746486 8.842250 4.820255 5.592265 28 C 4.864866 8.876962 10.786495 3.501996 7.880468 29 C 4.202030 7.784499 9.922419 3.501509 6.884264 30 C 5.055710 8.793877 10.847001 2.586222 7.931185 31 C 6.448138 9.947587 12.026409 1.159581 9.250894 32 H 3.318406 4.916292 5.905776 10.904324 2.132989 33 H 3.023993 2.715413 4.195568 9.471851 2.150796 34 H 3.982330 3.295290 3.911165 11.040317 2.193919 35 H 2.725449 5.317337 7.084923 9.203135 2.809508 36 H 4.011321 5.451941 6.766130 10.955512 2.751196 37 H 3.215406 6.383679 7.831546 10.045290 3.485530 38 H 3.791073 2.022889 4.124611 9.716860 1.926809 39 H 5.189757 3.546748 4.892584 11.389472 2.708127 40 H 7.569675 5.761910 5.187481 15.010876 4.704479 41 H 7.496698 5.171938 5.594464 13.839303 4.699488 42 H 6.391229 3.221573 2.148656 13.048478 3.916455 43 H 3.348695 7.279714 8.626195 7.722237 5.746067 44 H 7.242811 2.096523 2.144299 12.331112 4.891148 45 H 4.093960 8.319688 9.975661 5.620358 7.049521 46 H 2.439499 6.055333 8.209010 5.636788 4.833483 47 H 5.827993 9.795357 11.636839 3.483959 8.848122 48 H 4.828846 7.979560 10.182291 3.483147 7.226354 11 12 13 14 15 11 C 0.000000 12 C 2.538508 0.000000 13 C 2.516213 2.524233 0.000000 14 C 1.526050 3.891078 3.053363 0.000000 15 C 1.500151 2.877411 3.848346 2.482031 0.000000 16 C 3.166570 3.064843 1.390002 3.837923 4.484955 17 C 3.538364 3.649147 1.392283 3.572046 4.870866 18 C 3.659814 4.404332 5.861365 4.257505 2.213821 19 C 4.437113 4.368686 2.443111 4.848743 5.817115 20 C 4.712384 4.803972 2.431795 4.631620 6.125896 21 C 4.793860 2.523334 3.432942 5.994814 5.378145 22 C 3.902225 4.474398 6.137512 4.769856 2.429418 23 C 5.049987 5.066293 2.783952 5.154457 6.497419 24 C 4.919408 5.549087 6.993974 5.287152 3.573989 25 C 5.582127 3.463958 3.998048 6.491790 6.157511 26 C 6.147428 6.651452 8.278051 6.576695 4.715761 27 C 5.193159 5.855256 7.014834 5.292617 4.109044 28 C 7.333982 7.796394 9.379477 7.635143 5.959810 29 C 6.551358 7.126833 8.280832 6.556135 5.490648 30 C 7.511445 8.008354 9.384960 7.630030 6.287610 31 C 8.883053 9.337939 10.682565 8.927708 7.695988 32 H 1.090402 2.801611 2.632802 2.152733 2.109268 33 H 2.847612 1.088495 3.443992 4.170504 2.626734 34 H 2.715697 1.085455 2.892968 4.193456 3.016750 35 H 2.153263 4.161778 3.515657 1.086993 2.720121 36 H 2.163777 4.222194 2.678013 1.088637 3.432164 37 H 2.157566 4.687672 3.994085 1.088439 2.726766 38 H 3.217893 2.428101 2.676626 3.756607 3.735721 39 H 3.718004 3.897213 2.125150 3.560076 4.884441 40 H 5.154174 5.039582 3.415726 5.639588 6.467289 41 H 5.587474 5.717007 3.414072 5.322228 6.974046 42 H 4.945255 2.859042 3.759448 6.230735 5.518289 43 H 4.933822 5.329533 7.130777 5.815243 3.485397 44 H 6.436231 4.443562 4.779470 7.212255 7.011308 45 H 6.333672 6.786433 8.537559 6.903571 4.842727 46 H 4.539342 5.294357 6.180574 4.509053 3.702031 47 H 8.271323 8.677772 10.356155 8.617050 6.853245 48 H 7.011479 7.588523 8.536043 6.865052 6.119582 16 17 18 19 20 16 C 0.000000 17 C 2.366266 0.000000 18 C 6.620530 6.742439 0.000000 19 C 1.380309 2.780249 7.974466 0.000000 20 C 2.749472 1.388124 8.080238 2.420970 0.000000 21 C 3.411135 4.183589 6.840798 4.138773 4.805515 22 C 6.633866 7.217850 1.368526 7.987961 8.492141 23 C 2.357862 2.379793 8.595442 1.383329 1.382120 24 C 7.889372 7.713436 1.466490 9.232108 9.081535 25 C 4.524941 4.135811 7.350251 5.118658 4.766274 26 C 9.093734 9.062640 2.502804 10.453941 10.429806 27 C 8.090181 7.495356 2.474369 9.376899 8.859365 28 C 10.285436 10.051264 3.768435 11.635472 11.428195 29 C 9.406063 8.657812 3.750438 10.674018 10.008549 30 C 10.430039 9.874592 4.258566 11.740059 11.241789 31 C 11.772675 11.088843 5.685188 13.066529 12.443705 32 H 2.763409 3.831626 4.305749 3.981681 4.797976 33 H 4.117664 4.453677 3.635616 5.439928 5.704143 34 H 2.947807 4.200693 4.655950 4.234165 5.202646 35 H 4.556248 3.780039 4.043091 5.570871 4.937708 36 H 3.379531 2.936173 5.316898 4.154027 3.785462 37 H 4.559798 4.568113 4.298120 5.513017 5.516312 38 H 3.948971 2.842299 4.894972 4.994352 4.150806 39 H 3.343245 1.079619 6.515106 3.859824 2.142481 40 H 2.146515 3.859097 8.640046 1.078900 3.402903 41 H 3.828966 2.159393 8.835581 3.391534 1.079609 42 H 3.354314 4.697191 7.070448 4.018864 5.212563 43 H 7.546445 8.249351 2.210207 8.892442 9.512258 44 H 5.392280 4.648472 8.087626 5.857275 5.160461 45 H 9.211743 9.450371 2.732887 10.578970 10.795733 46 H 7.334027 6.545313 2.660085 8.572302 7.893930 47 H 11.211219 11.074934 4.640889 12.571990 12.452174 48 H 9.746919 8.743752 4.615091 10.956363 10.056137 21 22 23 24 25 21 C 0.000000 22 C 6.795614 0.000000 23 C 4.762570 8.802250 0.000000 24 C 7.902188 2.531800 9.737469 0.000000 25 C 2.087116 7.656633 5.201874 8.127202 0.000000 26 C 8.924711 3.018278 11.034559 1.399075 9.223284 27 C 8.140549 3.764486 9.688363 1.398801 8.029040 28 C 10.007826 4.397831 12.130150 2.417464 10.104138 29 C 9.312872 4.943396 10.914116 2.418243 9.022585 30 C 10.187840 5.201961 12.079915 2.792271 10.016264 31 C 11.443399 6.605122 13.344325 4.218912 11.129957 32 H 4.767462 4.222551 4.830524 5.677561 5.908162 33 H 3.237807 3.780839 6.088370 4.668464 3.879845 34 H 2.642377 4.408935 5.187384 5.943345 4.126641 35 H 6.316513 4.846162 5.699003 4.823050 6.494239 36 H 5.972638 5.788791 4.294811 6.341664 6.425124 37 H 6.864275 4.693060 5.908822 5.325364 7.510236 38 H 3.745215 5.587711 5.040071 5.599709 3.222030 39 H 4.669455 7.180757 3.363024 7.315755 4.213906 40 H 4.590147 8.506247 2.156387 9.961323 5.816519 41 H 5.636803 9.353119 2.137051 9.737746 5.274397 42 H 1.077102 6.824429 4.897831 8.244575 3.143550 43 H 7.510517 1.076308 9.769939 2.937780 8.439065 44 H 3.127990 8.503246 5.726554 8.736662 1.077053 45 H 9.018109 2.720089 11.279744 2.156478 9.535069 46 H 7.557432 4.026409 8.786067 2.139504 7.342994 47 H 10.842752 5.055989 13.117152 3.396984 10.997146 48 H 9.682425 5.881667 11.063430 3.398094 9.178957 26 27 28 29 30 26 C 0.000000 27 C 2.409286 0.000000 28 C 1.381139 2.782324 0.000000 29 C 2.783127 1.381960 2.421832 0.000000 30 C 2.404906 2.404195 1.399054 1.397812 0.000000 31 C 3.708682 3.708849 2.446907 2.446675 1.426642 32 H 6.798582 6.118301 8.059621 7.492478 8.366974 33 H 5.714579 5.016900 6.823902 6.249473 7.058826 34 H 6.936595 6.457289 8.173830 7.770253 8.546102 35 H 6.172813 4.574803 7.098213 5.755611 6.923338 36 H 7.649206 6.268167 8.689905 7.496862 8.626965 37 H 6.508559 5.459040 7.582103 6.698395 7.668322 38 H 6.897406 5.300041 7.763111 6.379316 7.540736 39 H 8.693448 6.920067 9.574237 7.990460 9.265395 40 H 11.126512 10.211547 12.356468 11.535989 12.548418 41 H 11.111331 9.382511 12.034777 10.451723 11.738522 42 H 9.201865 8.637366 10.363851 9.864696 10.669750 43 H 2.909064 4.307008 4.241712 5.304777 5.281088 44 H 9.835855 8.498731 10.615489 9.384577 10.411628 45 H 1.080614 3.394078 2.125521 3.863676 3.378923 46 H 3.383243 1.079585 3.861820 2.140925 3.387010 47 H 2.140188 3.862533 1.080221 3.399954 2.152182 48 H 3.863484 2.141637 3.400106 1.080369 2.150892 31 32 33 34 35 31 C 0.000000 32 H 9.763582 0.000000 33 H 8.377166 3.318320 0.000000 34 H 9.916169 2.560250 1.772561 0.000000 35 H 8.158620 3.051503 4.247900 4.686698 0.000000 36 H 9.895879 2.502279 4.720890 4.511957 1.770790 37 H 8.965421 2.478491 4.895758 4.821421 1.768230 38 H 8.713635 4.021761 2.545300 3.482274 3.454544 39 H 10.411514 4.279036 4.488176 4.651672 3.446385 40 H 13.901348 4.517166 6.118202 4.701330 6.454089 41 H 12.875795 5.766966 6.551834 6.204156 5.483826 42 H 11.971289 4.686026 3.629513 2.540452 6.708483 43 H 6.613922 5.156275 4.594605 5.168207 5.904623 44 H 11.438128 6.842413 4.767072 5.174592 7.102875 45 H 4.570328 6.833715 5.874136 6.907822 6.657600 46 H 4.584598 5.546331 4.573168 5.995514 3.688427 47 H 2.667608 8.937014 7.687557 8.989148 8.124654 48 H 2.667322 8.015236 6.765959 8.330144 5.952973 36 37 38 39 40 36 H 0.000000 37 H 1.767653 0.000000 38 H 3.936661 4.792889 0.000000 39 H 3.062217 4.608423 2.380847 0.000000 40 H 4.975330 6.181279 5.966108 4.938645 0.000000 41 H 4.435696 6.200646 4.705608 2.493373 4.286128 42 H 6.206843 6.989344 4.557639 5.339152 4.234931 43 H 6.830977 5.667017 6.561764 8.231875 9.345167 44 H 7.102531 8.264684 3.738761 4.569473 6.583859 45 H 7.983151 6.757907 7.388765 9.192709 11.164568 46 H 5.412787 4.808358 4.439259 5.915877 9.456789 47 H 9.684062 8.510989 8.772902 10.623807 13.256447 48 H 7.718204 7.077369 6.501846 7.972840 11.874006 41 42 43 44 45 41 H 0.000000 42 H 6.130043 0.000000 43 H 10.391998 7.470122 0.000000 44 H 5.468330 4.156297 9.289228 0.000000 45 H 11.550609 9.175931 2.246457 10.224916 0.000000 46 H 8.370200 8.113973 4.775254 7.785042 4.282020 47 H 13.080579 11.153860 4.689816 11.516354 2.448614 48 H 10.393224 10.319603 6.322767 9.432496 4.944011 46 47 48 46 H 0.000000 47 H 4.942039 0.000000 48 H 2.473832 4.291448 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900168 0.0620122 0.0603230 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3658230741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3260063138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000077 -0.000447 -0.000189 Rot= 1.000000 -0.000035 -0.000010 0.000026 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40472787. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 807 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2850 1257. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912328 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006868 -0.000010186 -0.000087630 2 9 -0.000007716 -0.000008691 -0.000016116 3 9 -0.000065888 -0.000008601 -0.000022076 4 8 -0.000013679 0.000016859 -0.000039132 5 7 -0.000047264 0.000077652 0.000071909 6 7 0.000053365 0.000028888 -0.000004430 7 7 -0.000017211 0.000026933 -0.000008602 8 7 0.000007983 0.000020666 -0.000023016 9 7 -0.000021820 -0.000002797 0.000033682 10 6 -0.000022708 -0.000108011 0.000043618 11 6 -0.000009663 0.000067844 -0.000027268 12 6 0.000014036 -0.000040472 0.000011501 13 6 0.000026353 0.000009875 -0.000084926 14 6 0.000006204 0.000008358 0.000034820 15 6 -0.000011554 -0.000026143 0.000070604 16 6 0.000023806 0.000000773 0.000038058 17 6 0.000051574 0.000002574 0.000068167 18 6 0.000001890 0.000023179 -0.000022850 19 6 -0.000071204 -0.000009817 -0.000040796 20 6 -0.000047249 -0.000006506 -0.000007215 21 6 0.000058121 -0.000084217 -0.000017067 22 6 -0.000005089 -0.000028190 0.000025761 23 6 0.000115266 0.000012870 0.000052394 24 6 -0.000021886 -0.000005571 -0.000040226 25 6 -0.000003358 -0.000001962 -0.000005647 26 6 -0.000012406 0.000015737 -0.000024317 27 6 -0.000008662 -0.000029903 0.000083043 28 6 -0.000019418 0.000004425 -0.000045690 29 6 0.000038244 0.000009693 0.000001789 30 6 -0.000000327 -0.000007469 0.000058158 31 6 0.000042997 0.000021951 -0.000077505 32 1 0.000006836 -0.000004561 0.000015035 33 1 0.000007439 -0.000009563 -0.000015104 34 1 -0.000003967 0.000007378 0.000016259 35 1 -0.000007327 0.000005824 0.000001852 36 1 -0.000018774 -0.000001668 -0.000018947 37 1 0.000002380 -0.000008729 -0.000004766 38 1 0.000005702 0.000012638 -0.000008718 39 1 -0.000001669 -0.000000322 -0.000012144 40 1 0.000012624 -0.000001728 -0.000001542 41 1 0.000004381 0.000002946 0.000009536 42 1 -0.000011315 0.000007648 0.000014455 43 1 -0.000007113 -0.000000575 -0.000004950 44 1 -0.000006846 0.000007481 0.000006569 45 1 0.000001262 0.000002592 0.000009717 46 1 -0.000012940 0.000004465 -0.000008479 47 1 0.000000907 0.000001877 -0.000005573 48 1 0.000002548 0.000004556 0.000007808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115266 RMS 0.000032402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076497 RMS 0.000017538 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.80D-07 DEPred=-5.33D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.67D-02 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00146 0.00376 0.00450 0.00557 0.00747 Eigenvalues --- 0.00970 0.01085 0.01328 0.01576 0.01739 Eigenvalues --- 0.01748 0.01782 0.01820 0.01855 0.02041 Eigenvalues --- 0.02110 0.02121 0.02181 0.02187 0.02213 Eigenvalues --- 0.02223 0.02226 0.02235 0.02239 0.02255 Eigenvalues --- 0.02261 0.02285 0.02290 0.02315 0.02319 Eigenvalues --- 0.02332 0.02393 0.02462 0.02529 0.02585 Eigenvalues --- 0.02677 0.03229 0.04004 0.04906 0.04975 Eigenvalues --- 0.05530 0.05685 0.05747 0.05816 0.06135 Eigenvalues --- 0.06753 0.06971 0.08017 0.09303 0.12799 Eigenvalues --- 0.15520 0.15886 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16004 Eigenvalues --- 0.16009 0.16046 0.16161 0.16486 0.16835 Eigenvalues --- 0.18097 0.18706 0.19150 0.22024 0.22399 Eigenvalues --- 0.22511 0.22835 0.23356 0.23609 0.24182 Eigenvalues --- 0.24391 0.24568 0.24845 0.24967 0.24998 Eigenvalues --- 0.25038 0.25298 0.25588 0.25834 0.26638 Eigenvalues --- 0.28124 0.28238 0.29099 0.29858 0.30394 Eigenvalues --- 0.32021 0.32610 0.33462 0.34365 0.34925 Eigenvalues --- 0.34974 0.35068 0.35085 0.35364 0.35892 Eigenvalues --- 0.35916 0.35932 0.35956 0.36028 0.36093 Eigenvalues --- 0.36170 0.36259 0.36363 0.36477 0.36618 Eigenvalues --- 0.36683 0.40750 0.41696 0.42154 0.42901 Eigenvalues --- 0.43507 0.44955 0.46071 0.46206 0.46945 Eigenvalues --- 0.47348 0.47879 0.48000 0.48218 0.48535 Eigenvalues --- 0.48854 0.49314 0.49930 0.51467 0.53120 Eigenvalues --- 0.53667 0.54604 0.55932 0.57978 0.61684 Eigenvalues --- 0.65681 0.67890 1.29449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-5.77228826D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.61936 -0.31621 -0.15269 -0.27579 0.11895 RFO-DIIS coefs: -0.05837 -0.00322 0.03363 0.03432 0.00000 Iteration 1 RMS(Cart)= 0.00258344 RMS(Int)= 0.00000283 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29477 -0.00008 0.00027 -0.00030 -0.00003 3.29474 R2 3.23218 -0.00001 -0.00018 0.00006 -0.00013 3.23205 R3 2.55494 -0.00002 0.00004 -0.00004 -0.00000 2.55494 R4 2.53247 0.00007 -0.00001 0.00008 0.00008 2.53255 R5 2.65759 0.00005 -0.00009 0.00011 0.00002 2.65761 R6 1.83607 0.00001 -0.00004 0.00004 -0.00000 1.83607 R7 2.55141 0.00004 -0.00012 0.00010 -0.00002 2.55139 R8 2.73076 0.00006 -0.00005 0.00013 0.00008 2.73085 R9 2.53021 -0.00006 0.00003 -0.00008 -0.00005 2.53016 R10 2.44754 0.00004 0.00001 0.00003 0.00004 2.44758 R11 2.59987 -0.00001 0.00017 -0.00009 0.00008 2.59996 R12 2.49502 -0.00001 -0.00001 -0.00001 -0.00002 2.49500 R13 2.49641 0.00004 0.00004 0.00000 0.00005 2.49646 R14 2.55516 -0.00002 0.00012 -0.00009 0.00003 2.55519 R15 2.19129 -0.00003 0.00007 -0.00006 0.00001 2.19130 R16 2.93601 -0.00005 0.00010 -0.00018 -0.00008 2.93593 R17 2.91660 0.00003 -0.00008 0.00010 0.00001 2.91662 R18 2.88464 -0.00003 -0.00001 -0.00006 -0.00007 2.88457 R19 2.88382 -0.00002 -0.00007 -0.00002 -0.00008 2.88373 R20 2.83488 0.00000 -0.00006 0.00004 -0.00002 2.83485 R21 2.06056 0.00001 -0.00008 0.00006 -0.00002 2.06054 R22 2.05696 0.00000 -0.00002 0.00002 0.00000 2.05696 R23 2.05121 0.00001 -0.00001 0.00003 0.00002 2.05123 R24 2.62672 0.00003 -0.00012 0.00010 -0.00002 2.62670 R25 2.63103 -0.00006 0.00018 -0.00017 0.00001 2.63104 R26 2.05412 -0.00001 0.00005 -0.00004 0.00001 2.05413 R27 2.05723 0.00002 -0.00004 0.00007 0.00003 2.05726 R28 2.05685 0.00001 -0.00000 0.00002 0.00001 2.05687 R29 2.60841 0.00003 0.00001 0.00005 0.00006 2.60846 R30 2.62317 0.00002 -0.00010 0.00008 -0.00002 2.62316 R31 2.04018 0.00001 -0.00001 0.00002 0.00000 2.04018 R32 2.58614 0.00002 -0.00004 0.00005 0.00001 2.58615 R33 2.77126 -0.00001 -0.00004 0.00001 -0.00003 2.77123 R34 2.61411 -0.00004 -0.00003 -0.00005 -0.00008 2.61404 R35 2.03883 -0.00001 0.00001 -0.00002 -0.00001 2.03881 R36 2.61183 -0.00002 0.00012 -0.00009 0.00003 2.61185 R37 2.04017 -0.00001 0.00001 -0.00002 -0.00001 2.04015 R38 2.03543 0.00001 -0.00003 0.00004 0.00000 2.03543 R39 2.03393 -0.00001 0.00001 -0.00002 -0.00001 2.03392 R40 2.64387 -0.00001 0.00008 -0.00005 0.00003 2.64390 R41 2.64335 -0.00006 0.00005 -0.00011 -0.00006 2.64329 R42 2.03533 0.00001 -0.00002 0.00002 -0.00000 2.03533 R43 2.60997 0.00001 0.00004 -0.00002 0.00002 2.60999 R44 2.04206 0.00001 -0.00007 0.00006 -0.00001 2.04205 R45 2.61152 0.00004 -0.00002 0.00006 0.00005 2.61157 R46 2.04012 0.00001 -0.00004 0.00004 0.00000 2.04012 R47 2.64383 -0.00004 0.00003 -0.00007 -0.00004 2.64379 R48 2.04132 -0.00000 -0.00003 0.00001 -0.00002 2.04131 R49 2.64148 -0.00002 0.00006 -0.00007 -0.00001 2.64147 R50 2.04160 -0.00001 -0.00003 0.00000 -0.00003 2.04158 R51 2.69596 0.00004 -0.00010 0.00012 0.00002 2.69598 A1 1.56019 0.00002 -0.00008 0.00008 0.00000 1.56019 A2 1.86436 0.00002 -0.00010 0.00014 0.00003 1.86440 A3 2.09303 0.00001 -0.00015 0.00010 -0.00005 2.09298 A4 1.91282 -0.00000 0.00004 -0.00002 0.00002 1.91283 A5 2.26857 -0.00001 0.00020 -0.00015 0.00005 2.26862 A6 1.95346 -0.00001 -0.00006 0.00003 -0.00003 1.95342 A7 1.79042 0.00001 -0.00007 0.00005 -0.00002 1.79040 A8 1.79166 0.00002 -0.00020 0.00013 -0.00007 1.79160 A9 1.87189 0.00002 0.00000 -0.00001 -0.00000 1.87189 A10 1.89708 -0.00000 -0.00005 0.00000 -0.00004 1.89704 A11 1.92965 -0.00003 0.00009 -0.00014 -0.00005 1.92960 A12 1.92159 -0.00002 -0.00003 0.00003 0.00000 1.92159 A13 1.91202 0.00000 -0.00016 0.00013 -0.00003 1.91199 A14 1.93071 0.00003 0.00014 -0.00003 0.00012 1.93082 A15 1.93890 -0.00002 0.00018 -0.00013 0.00005 1.93895 A16 1.94790 0.00001 -0.00002 0.00013 0.00011 1.94801 A17 1.85400 0.00001 -0.00031 0.00021 -0.00010 1.85390 A18 1.92340 0.00002 -0.00013 0.00018 0.00005 1.92345 A19 1.91290 -0.00000 0.00012 -0.00014 -0.00001 1.91289 A20 1.88451 -0.00002 0.00016 -0.00026 -0.00010 1.88441 A21 1.92828 0.00004 -0.00016 0.00017 0.00001 1.92829 A22 1.90165 -0.00000 -0.00013 0.00010 -0.00003 1.90162 A23 1.88109 -0.00002 0.00018 -0.00019 -0.00002 1.88107 A24 1.89145 -0.00003 -0.00003 -0.00008 -0.00011 1.89134 A25 1.95407 0.00001 0.00024 -0.00007 0.00017 1.95424 A26 1.90671 0.00001 -0.00011 0.00009 -0.00002 1.90669 A27 2.13835 0.00002 -0.00003 -0.00000 -0.00003 2.13831 A28 2.11106 -0.00002 0.00010 -0.00005 0.00005 2.11111 A29 2.03378 0.00000 -0.00007 0.00005 -0.00002 2.03376 A30 1.91713 -0.00001 0.00017 -0.00013 0.00004 1.91717 A31 1.92999 0.00001 0.00002 0.00001 0.00003 1.93002 A32 1.92158 0.00001 -0.00009 0.00009 -0.00000 1.92158 A33 1.90174 -0.00000 -0.00002 -0.00003 -0.00005 1.90169 A34 1.89795 0.00000 -0.00005 0.00004 -0.00001 1.89794 A35 1.89493 -0.00000 -0.00003 0.00002 -0.00001 1.89492 A36 1.98676 0.00000 0.00002 -0.00000 0.00002 1.98678 A37 2.11773 -0.00006 -0.00001 -0.00018 -0.00018 2.11754 A38 2.17868 0.00005 -0.00002 0.00018 0.00017 2.17885 A39 2.07535 0.00001 -0.00009 0.00006 -0.00004 2.07531 A40 2.04810 -0.00000 -0.00004 0.00001 -0.00002 2.04808 A41 2.15971 -0.00001 0.00013 -0.00007 0.00006 2.15977 A42 2.12930 -0.00000 -0.00002 -0.00001 -0.00002 2.12927 A43 2.05982 0.00001 0.00005 0.00003 0.00008 2.05990 A44 2.09405 -0.00001 -0.00003 -0.00003 -0.00006 2.09399 A45 2.00010 -0.00001 -0.00005 -0.00000 -0.00006 2.00005 A46 2.07554 -0.00001 0.00017 -0.00008 0.00008 2.07563 A47 2.20754 0.00001 -0.00011 0.00008 -0.00003 2.20751 A48 2.04408 -0.00001 -0.00006 -0.00000 -0.00007 2.04401 A49 2.11351 -0.00000 0.00001 -0.00003 -0.00002 2.11349 A50 2.12559 0.00001 0.00006 0.00003 0.00009 2.12568 A51 2.06684 0.00000 0.00002 -0.00001 0.00001 2.06685 A52 2.12233 -0.00000 -0.00004 0.00002 -0.00003 2.12230 A53 2.09402 0.00000 0.00002 -0.00001 0.00001 2.09403 A54 1.92595 -0.00001 0.00009 -0.00006 0.00003 1.92598 A55 2.14119 0.00002 -0.00027 0.00024 -0.00003 2.14115 A56 2.21603 -0.00001 0.00019 -0.00018 0.00001 2.21603 A57 1.92424 -0.00001 0.00017 -0.00010 0.00007 1.92431 A58 2.10756 0.00000 -0.00022 0.00009 -0.00013 2.10743 A59 2.25138 0.00001 0.00005 0.00001 0.00006 2.25144 A60 2.06728 -0.00000 0.00004 -0.00002 0.00002 2.06731 A61 2.08323 -0.00001 -0.00004 -0.00002 -0.00006 2.08317 A62 2.13267 0.00002 -0.00001 0.00004 0.00004 2.13271 A63 2.12400 0.00002 -0.00008 0.00008 0.00000 2.12400 A64 2.08427 0.00000 0.00012 -0.00002 0.00010 2.08438 A65 2.07491 -0.00002 -0.00004 -0.00006 -0.00010 2.07481 A66 2.00371 -0.00002 0.00014 -0.00010 0.00004 2.00376 A67 2.12310 0.00002 -0.00005 0.00007 0.00002 2.12312 A68 2.15636 0.00000 -0.00010 0.00003 -0.00006 2.15629 A69 2.10845 0.00001 0.00002 0.00003 0.00005 2.10850 A70 2.09952 -0.00000 0.00010 -0.00003 0.00007 2.09959 A71 2.07519 -0.00001 -0.00012 0.00000 -0.00012 2.07508 A72 2.10890 0.00001 0.00010 -0.00001 0.00008 2.10898 A73 2.07357 -0.00000 0.00010 -0.00005 0.00005 2.07362 A74 2.10071 -0.00000 -0.00020 0.00007 -0.00013 2.10058 A75 2.09033 0.00002 -0.00007 0.00009 0.00002 2.09035 A76 2.09984 -0.00000 -0.00006 0.00002 -0.00004 2.09979 A77 2.09301 -0.00001 0.00013 -0.00011 0.00003 2.09303 A78 2.08984 0.00001 -0.00012 0.00011 -0.00002 2.08983 A79 2.10082 -0.00000 -0.00001 -0.00001 -0.00002 2.10080 A80 2.09253 -0.00001 0.00014 -0.00010 0.00003 2.09256 A81 2.09393 -0.00003 0.00012 -0.00015 -0.00003 2.09390 A82 2.09403 0.00003 -0.00009 0.00011 0.00002 2.09405 A83 2.09522 -0.00000 -0.00003 0.00004 0.00001 2.09524 A84 3.14234 -0.00005 -0.00004 -0.00023 -0.00027 3.14206 A85 3.14209 -0.00001 -0.00000 -0.00038 -0.00038 3.14171 D1 0.00564 0.00000 -0.00014 0.00035 0.00021 0.00585 D2 -3.13074 0.00001 -0.00027 0.00043 0.00016 -3.13058 D3 -0.00511 -0.00000 0.00007 -0.00024 -0.00017 -0.00529 D4 3.13691 -0.00000 0.00074 -0.00035 0.00039 3.13730 D5 -2.89035 0.00000 -0.00004 0.00019 0.00015 -2.89020 D6 -0.81325 -0.00001 -0.00010 0.00023 0.00012 -0.81313 D7 1.30912 0.00001 0.00010 0.00011 0.00021 1.30933 D8 3.02770 -0.00001 0.00058 -0.00033 0.00026 3.02796 D9 0.01430 0.00000 -0.00009 0.00021 0.00012 0.01442 D10 -1.01097 0.00001 -0.00068 0.00046 -0.00022 -1.01119 D11 1.06511 -0.00000 -0.00090 0.00053 -0.00037 1.06474 D12 3.13218 -0.00001 -0.00100 0.00058 -0.00042 3.13176 D13 1.97280 0.00000 0.00012 -0.00018 -0.00005 1.97275 D14 -2.23431 -0.00001 -0.00009 -0.00011 -0.00020 -2.23451 D15 -0.16723 -0.00001 -0.00019 -0.00007 -0.00026 -0.16749 D16 -0.02061 -0.00000 0.00014 -0.00032 -0.00019 -0.02080 D17 3.12713 0.00000 -0.00012 0.00007 -0.00004 3.12708 D18 -3.01710 0.00000 -0.00059 0.00026 -0.00034 -3.01743 D19 0.13064 0.00001 -0.00084 0.00065 -0.00019 0.13045 D20 -0.00446 -0.00001 0.00018 -0.00036 -0.00018 -0.00464 D21 3.13172 -0.00001 0.00031 -0.00045 -0.00013 3.13159 D22 0.00037 0.00000 -0.00012 0.00017 0.00005 0.00041 D23 -3.13853 0.00000 -0.00038 0.00012 -0.00026 -3.13879 D24 -0.00378 0.00000 0.00002 -0.00003 -0.00001 -0.00380 D25 3.13262 -0.00000 0.00010 -0.00015 -0.00005 3.13257 D26 0.01689 0.00000 -0.00012 0.00028 0.00017 0.01705 D27 -3.13118 -0.00000 0.00015 -0.00014 0.00001 -3.13117 D28 -0.00803 -0.00000 0.00006 -0.00015 -0.00009 -0.00813 D29 3.13886 0.00000 -0.00003 -0.00004 -0.00006 3.13880 D30 -0.92668 0.00000 0.00007 0.00007 0.00014 -0.92654 D31 1.22752 0.00002 0.00001 0.00030 0.00031 1.22783 D32 -3.00580 0.00001 0.00001 0.00018 0.00018 -3.00562 D33 -2.98792 0.00000 0.00014 0.00005 0.00019 -2.98774 D34 -0.83373 0.00002 0.00008 0.00028 0.00036 -0.83337 D35 1.21614 0.00001 0.00008 0.00016 0.00024 1.21637 D36 1.16831 -0.00002 0.00009 -0.00003 0.00006 1.16838 D37 -2.96067 -0.00001 0.00003 0.00020 0.00023 -2.96044 D38 -0.91081 -0.00002 0.00003 0.00008 0.00011 -0.91070 D39 1.28844 -0.00001 -0.00003 0.00000 -0.00002 1.28842 D40 -0.79383 -0.00001 0.00025 -0.00017 0.00008 -0.79375 D41 -2.89798 -0.00001 0.00025 -0.00017 0.00008 -2.89791 D42 -2.94910 -0.00000 -0.00007 0.00002 -0.00005 -2.94915 D43 1.25182 -0.00000 0.00020 -0.00015 0.00005 1.25187 D44 -0.85233 0.00000 0.00021 -0.00016 0.00005 -0.85228 D45 -0.83329 0.00001 -0.00019 0.00019 -0.00000 -0.83329 D46 -2.91555 0.00001 0.00008 0.00002 0.00010 -2.91546 D47 1.26348 0.00001 0.00008 0.00001 0.00009 1.26357 D48 -3.03982 -0.00000 -0.00039 0.00019 -0.00020 -3.04002 D49 0.10161 -0.00000 -0.00008 -0.00010 -0.00017 0.10144 D50 1.18405 -0.00001 -0.00036 0.00020 -0.00015 1.18390 D51 -1.95771 -0.00001 -0.00004 -0.00009 -0.00013 -1.95783 D52 -0.93742 -0.00000 -0.00030 0.00009 -0.00021 -0.93763 D53 2.20401 -0.00000 0.00002 -0.00020 -0.00018 2.20383 D54 1.12578 0.00000 0.00008 0.00001 0.00009 1.12587 D55 -0.97381 0.00001 -0.00001 0.00013 0.00011 -0.97370 D56 -3.06781 0.00000 0.00006 0.00004 0.00011 -3.06771 D57 -1.04239 -0.00001 0.00008 -0.00019 -0.00011 -1.04250 D58 3.14121 -0.00001 -0.00002 -0.00007 -0.00009 3.14111 D59 1.04721 -0.00001 0.00006 -0.00016 -0.00010 1.04711 D60 -3.11395 0.00000 -0.00012 0.00011 -0.00001 -3.11395 D61 1.06965 0.00001 -0.00021 0.00023 0.00001 1.06966 D62 -1.02435 0.00000 -0.00013 0.00014 0.00001 -1.02435 D63 1.84141 0.00001 0.00097 0.00017 0.00115 1.84256 D64 -1.29438 0.00002 0.00083 0.00026 0.00109 -1.29329 D65 -2.27881 0.00001 0.00110 0.00022 0.00132 -2.27749 D66 0.86858 0.00001 0.00095 0.00031 0.00126 0.86984 D67 -0.18996 0.00001 0.00127 -0.00000 0.00127 -0.18869 D68 2.95743 0.00001 0.00112 0.00009 0.00122 2.95865 D69 0.00576 -0.00000 0.00030 -0.00029 0.00001 0.00576 D70 3.13881 -0.00000 0.00028 -0.00023 0.00005 3.13886 D71 -3.13568 -0.00000 -0.00001 -0.00001 -0.00002 -3.13570 D72 -0.00262 -0.00000 -0.00002 0.00005 0.00003 -0.00259 D73 -3.14064 0.00000 -0.00026 0.00026 -0.00000 -3.14065 D74 0.00737 0.00000 -0.00032 0.00034 0.00002 0.00739 D75 0.00080 0.00000 0.00004 -0.00002 0.00002 0.00082 D76 -3.13438 0.00000 -0.00002 0.00007 0.00005 -3.13433 D77 3.13579 0.00000 0.00003 -0.00002 0.00000 3.13579 D78 -0.00300 0.00000 -0.00001 0.00001 0.00000 -0.00299 D79 0.00261 -0.00000 0.00004 -0.00008 -0.00004 0.00256 D80 -3.13618 -0.00000 0.00001 -0.00005 -0.00004 -3.13622 D81 0.00089 -0.00000 -0.00007 0.00002 -0.00005 0.00084 D82 -3.14061 -0.00000 0.00013 -0.00009 0.00004 -3.14056 D83 3.13594 -0.00000 -0.00001 -0.00007 -0.00008 3.13587 D84 -0.00555 -0.00000 0.00019 -0.00018 0.00001 -0.00554 D85 0.00387 -0.00000 0.00002 0.00010 0.00011 0.00398 D86 -3.13820 -0.00000 -0.00073 0.00022 -0.00051 -3.13871 D87 -3.14066 0.00000 0.00029 0.00015 0.00045 -3.14021 D88 0.00046 0.00000 -0.00045 0.00027 -0.00018 0.00028 D89 -3.05744 -0.00001 -0.00459 -0.00023 -0.00483 -3.06226 D90 0.08382 -0.00001 -0.00477 -0.00008 -0.00485 0.07896 D91 0.08721 -0.00002 -0.00488 -0.00029 -0.00517 0.08203 D92 -3.05473 -0.00002 -0.00506 -0.00014 -0.00520 -3.05993 D93 -3.14135 0.00000 -0.00008 0.00007 -0.00001 -3.14135 D94 -0.00074 0.00000 -0.00007 0.00009 0.00001 -0.00073 D95 -0.00258 0.00000 -0.00004 0.00004 -0.00001 -0.00259 D96 3.13802 0.00000 -0.00004 0.00005 0.00001 3.13803 D97 3.13967 0.00000 0.00009 -0.00004 0.00005 3.13972 D98 -0.00092 -0.00000 0.00009 -0.00006 0.00003 -0.00089 D99 -0.00202 0.00000 -0.00010 0.00007 -0.00004 -0.00206 D100 3.14057 -0.00000 -0.00011 0.00005 -0.00006 3.14051 D101 -3.13893 -0.00000 -0.00032 0.00004 -0.00029 -3.13922 D102 0.00888 -0.00000 -0.00065 0.00005 -0.00060 0.00828 D103 0.00300 -0.00000 -0.00014 -0.00012 -0.00026 0.00274 D104 -3.13238 -0.00000 -0.00047 -0.00010 -0.00057 -3.13295 D105 3.13992 0.00000 0.00029 -0.00006 0.00023 3.14015 D106 0.00000 0.00000 0.00028 -0.00006 0.00022 0.00022 D107 -0.00200 0.00000 0.00012 0.00008 0.00020 -0.00180 D108 3.14127 0.00000 0.00010 0.00009 0.00019 3.14146 D109 -0.00208 0.00000 0.00007 0.00007 0.00013 -0.00194 D110 -3.14031 0.00000 -0.00006 0.00003 -0.00003 -3.14033 D111 3.13338 0.00000 0.00039 0.00005 0.00044 3.13382 D112 -0.00485 0.00000 0.00026 0.00001 0.00028 -0.00457 D113 0.00010 0.00000 -0.00001 -0.00001 -0.00002 0.00008 D114 -3.14077 0.00000 -0.00012 0.00003 -0.00009 -3.14086 D115 3.14000 -0.00000 0.00000 -0.00001 -0.00001 3.13999 D116 -0.00088 -0.00000 -0.00011 0.00003 -0.00008 -0.00096 D117 0.00013 0.00000 0.00004 0.00001 0.00005 0.00018 D118 -3.13981 -0.00000 0.00000 -0.00003 -0.00003 -3.13984 D119 3.13837 0.00000 0.00016 0.00005 0.00022 3.13859 D120 -0.00157 0.00000 0.00012 0.00001 0.00013 -0.00143 D121 0.00085 -0.00000 -0.00007 -0.00004 -0.00011 0.00074 D122 3.14079 -0.00000 -0.00003 -0.00000 -0.00003 3.14076 D123 -3.14145 -0.00000 0.00004 -0.00008 -0.00004 -3.14149 D124 -0.00152 -0.00000 0.00008 -0.00004 0.00004 -0.00148 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000018 0.000001 NO Maximum Displacement 0.016639 0.000006 NO RMS Displacement 0.002584 0.000004 NO Predicted change in Energy=-2.827447D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747470 -1.557187 2.603018 2 9 0 -3.559602 -0.955460 1.729039 3 9 0 -6.920577 -0.960954 -1.518447 4 8 0 -0.781540 0.324781 -1.207186 5 7 0 -2.194113 1.986227 0.816547 6 7 0 1.565679 -1.041214 0.235174 7 7 0 -1.985825 2.729497 -0.291171 8 7 0 -3.810109 3.454775 0.811317 9 7 0 8.666995 0.755842 -1.750030 10 6 0 -1.503989 -0.180336 -0.111407 11 6 0 -0.862503 -1.541440 0.275441 12 6 0 -1.383533 0.815271 1.061780 13 6 0 -2.967938 -0.394077 -0.487180 14 6 0 -0.773199 -2.469564 -0.932576 15 6 0 0.493874 -1.358345 0.889558 16 6 0 -3.929935 -0.773853 0.441476 17 6 0 -3.404859 -0.213919 -1.796803 18 6 0 2.659114 -0.930776 1.062900 19 6 0 -5.260248 -0.971030 0.130470 20 6 0 -4.730856 -0.401266 -2.162174 21 6 0 -3.290252 2.421844 1.450086 22 6 0 2.399886 -1.173791 2.384498 23 6 0 -5.635176 -0.777043 -1.186833 24 6 0 3.956473 -0.573049 0.480288 25 6 0 -2.979983 3.597161 -0.246474 26 6 0 5.123448 -0.536259 1.251179 27 6 0 4.035761 -0.259973 -0.880686 28 6 0 6.335404 -0.194117 0.684015 29 6 0 5.242954 0.082747 -1.459568 30 6 0 6.401429 0.117898 -0.678182 31 6 0 7.651314 0.469829 -1.269168 32 1 0 -1.515877 -1.983017 1.028475 33 1 0 -0.341708 1.118339 1.148814 34 1 0 -1.708539 0.377896 2.000562 35 1 0 -0.100589 -2.046304 -1.674204 36 1 0 -1.754752 -2.607134 -1.382901 37 1 0 -0.391533 -3.442701 -0.629176 38 1 0 -1.026555 1.260568 -1.298235 39 1 0 -2.676273 0.074529 -2.539458 40 1 0 -5.972306 -1.261249 0.887278 41 1 0 -5.062461 -0.260676 -3.179925 42 1 0 -3.657955 1.967961 2.355037 43 1 0 3.074720 -1.149901 3.222623 44 1 0 -3.101739 4.356395 -1.000647 45 1 0 5.089952 -0.781693 2.303013 46 1 0 3.134632 -0.288831 -1.474520 47 1 0 7.231640 -0.169407 1.286519 48 1 0 5.295375 0.323827 -2.511376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435852 0.000000 3 F 8.725876 4.673580 0.000000 4 O 4.516340 4.240055 6.279950 0.000000 5 N 4.939653 3.369084 6.039664 2.975107 0.000000 6 N 2.557807 5.339241 8.665920 3.075026 4.862039 7 N 5.850033 4.487419 6.283105 2.841134 1.350138 8 N 7.007245 4.511668 5.882303 4.800359 2.183599 9 N 9.328344 12.826619 15.683539 9.473928 11.227859 10 C 3.785880 2.865939 5.650536 1.406346 2.455883 11 C 2.830172 3.119402 6.344704 2.384852 3.809254 12 C 3.541912 2.883748 6.361714 2.398162 1.445101 13 C 4.970554 2.361534 4.124102 2.411535 2.822120 14 C 3.955412 4.140138 6.356840 2.807818 4.993245 15 C 1.743500 4.159053 7.805799 2.975892 4.291476 16 C 5.211909 1.352015 3.580537 3.719876 3.282043 17 C 6.197146 3.606298 3.604971 2.742198 3.624383 18 C 2.533523 6.254342 9.921429 4.309040 5.667752 19 C 6.523017 2.334065 2.340026 4.850492 4.314772 20 C 7.352229 4.101281 2.350002 4.127499 4.583446 21 C 5.784906 3.399492 5.782281 4.213360 1.338901 22 C 1.710329 5.999400 10.106895 5.026668 5.792151 23 C 7.463897 3.583594 1.340167 4.977169 4.846660 24 C 3.971424 7.628696 11.065967 5.109055 6.670283 25 C 6.969993 4.996496 6.158134 4.057658 2.083918 26 C 4.692435 8.706288 12.365668 6.453979 7.752325 27 C 4.963044 8.061259 10.997247 4.863633 6.836471 28 C 6.063460 9.979122 13.459566 7.382195 8.804779 29 C 6.277210 9.419665 12.208369 6.034634 8.007116 30 C 6.748291 10.303832 13.392006 7.205394 8.922343 31 C 8.171027 11.692106 14.644087 8.434329 10.177529 32 H 2.789848 2.392379 6.061535 3.295962 4.032346 33 H 3.234108 3.871969 7.397247 2.524663 2.072447 34 H 3.184254 2.297390 6.429719 3.339430 2.055335 35 H 4.387831 4.973608 6.907567 2.510746 5.181505 36 H 4.821934 3.958495 5.423470 3.094212 5.111710 37 H 3.911465 4.667355 7.041185 3.831465 5.900226 38 H 5.129003 4.526753 6.302630 0.971606 2.522315 39 H 6.389802 4.478975 4.486513 2.329718 3.892280 40 H 6.941666 2.573559 2.603250 5.817759 4.982554 41 H 8.299317 5.180660 2.589110 4.749815 5.408122 42 H 5.647648 2.991310 5.850395 4.864487 2.123704 43 H 2.442516 6.803149 11.064331 6.055464 6.586737 44 H 7.922958 5.989711 6.567027 4.656167 3.121486 45 H 4.421374 8.670319 12.605098 6.929662 7.932753 46 H 4.892196 7.451171 10.077743 3.972958 6.230601 47 H 6.760441 10.828879 14.449209 8.406774 9.680519 48 H 7.097794 9.900926 12.323395 6.215289 8.362480 6 7 8 9 10 6 N 0.000000 7 N 5.206580 0.000000 8 N 7.031710 2.251559 0.000000 9 N 7.589409 10.931887 13.020094 0.000000 10 C 3.206882 2.954929 4.402686 10.344584 0.000000 11 C 2.479499 4.452393 5.825608 10.009563 1.553628 12 C 3.581572 2.420226 3.594160 10.436614 1.543408 13 C 4.636191 3.280195 4.148375 11.759625 1.526446 14 C 2.978955 5.376997 6.881990 10.009432 2.539476 15 C 1.295205 4.924782 6.457284 8.845174 2.526083 16 C 5.505980 4.073057 4.246462 12.877318 2.557960 17 C 5.433194 3.597817 4.519495 12.110833 2.540668 18 C 1.375837 6.066842 7.819668 6.844844 4.390169 19 C 6.827091 4.959186 4.706826 14.159324 3.846191 20 C 6.767804 4.564814 4.955652 13.454039 3.829769 21 C 6.086776 2.197306 1.321069 12.489678 3.521411 22 C 2.309344 6.452079 7.903326 7.752061 4.738854 23 C 7.344672 5.139630 5.023123 14.395104 4.310372 24 C 2.448501 6.841993 8.755155 5.378595 5.506448 25 C 6.512261 1.320299 1.352148 12.082461 4.057867 26 C 3.734296 7.974069 9.794400 4.820115 6.775415 27 C 2.820777 6.748626 8.844201 4.820370 5.593475 28 C 4.865112 8.873633 10.782489 3.501901 7.879656 29 C 4.202118 7.786250 9.923983 3.501640 6.885346 30 C 5.055911 8.792966 10.845684 2.586236 7.931318 31 C 6.448352 9.946709 12.025079 1.159586 9.251092 32 H 3.318479 4.916310 5.905950 10.904692 2.132869 33 H 3.022669 2.715237 4.195551 9.470556 2.150723 34 H 3.981327 3.295293 3.911277 11.039089 2.194054 35 H 2.726239 5.317440 7.085212 9.204798 2.809574 36 H 4.011924 5.452055 6.766523 10.957062 2.751169 37 H 3.216352 6.383732 7.831785 10.046940 3.485494 38 H 3.790675 2.022901 4.124673 9.717190 1.926838 39 H 5.190147 3.546882 4.892785 11.391098 2.708254 40 H 7.569337 5.762536 5.188618 15.011101 4.704423 41 H 7.496958 5.172207 5.594907 13.841094 4.699466 42 H 6.390250 3.221547 2.148683 13.047037 3.916387 43 H 3.348712 7.280494 8.626605 7.722220 5.746337 44 H 7.241977 2.096526 2.144277 12.329990 4.891368 45 H 4.094363 8.314137 9.969148 5.620178 7.047774 46 H 2.439415 6.060503 8.213955 5.636868 4.835975 47 H 5.828249 9.790527 11.631025 3.483814 8.846781 48 H 4.828821 7.983260 10.185920 3.483404 7.228097 11 12 13 14 15 11 C 0.000000 12 C 2.538481 0.000000 13 C 2.516126 2.524310 0.000000 14 C 1.526006 3.891028 3.053343 0.000000 15 C 1.500140 2.877312 3.848294 2.482025 0.000000 16 C 3.166370 3.065005 1.389989 3.837765 4.484696 17 C 3.538373 3.649176 1.392289 3.572179 4.870972 18 C 3.659889 4.403598 5.861273 4.258000 2.213849 19 C 4.436952 4.368882 2.443164 4.848637 5.816885 20 C 4.712338 4.804000 2.431777 4.631719 6.125919 21 C 4.793890 2.523378 3.433118 5.994873 5.378070 22 C 3.902111 4.474395 6.137429 4.769745 2.429360 23 C 5.049847 5.066378 2.783942 5.154425 6.497274 24 C 4.919580 5.548083 6.993962 5.287981 3.574043 25 C 5.582234 3.463971 3.998508 6.491978 6.157540 26 C 6.147688 6.648557 8.277237 6.578518 4.715883 27 C 5.193435 5.856455 7.016027 5.292549 4.109153 28 C 7.334308 7.793816 9.378906 7.636967 5.959962 29 C 6.551705 7.127701 8.282008 6.556379 5.490801 30 C 7.511824 8.007461 9.385289 7.631183 6.287790 31 C 8.883473 9.337082 10.682994 8.928927 7.696185 32 H 1.090389 2.801613 2.632570 2.152677 2.109173 33 H 2.847531 1.088497 3.443975 4.170301 2.626666 34 H 2.715818 1.085466 2.893249 4.193588 3.016535 35 H 2.153257 4.161750 3.515760 1.086998 2.720211 36 H 2.163773 4.222218 2.678014 1.088653 3.432181 37 H 2.157530 4.687613 3.994012 1.088446 2.726726 38 H 3.217859 2.428043 2.676682 3.756565 3.735886 39 H 3.718169 3.897280 2.125207 3.560362 4.884784 40 H 5.153924 5.039764 3.415750 5.639380 6.466909 41 H 5.587447 5.717013 3.414044 5.322362 6.974126 42 H 4.945216 2.859056 3.759460 6.230717 5.518118 43 H 4.933651 5.329837 7.130753 5.814952 3.485313 44 H 6.436384 4.443580 4.780015 7.212521 7.011389 45 H 6.334034 6.782106 8.536101 6.906119 4.842966 46 H 4.539656 5.297704 6.182821 4.507820 3.702205 47 H 8.271632 8.674175 10.355090 8.619312 6.853367 48 H 7.011778 7.590572 8.537863 6.864637 6.119679 16 17 18 19 20 16 C 0.000000 17 C 2.366246 0.000000 18 C 6.620149 6.742667 0.000000 19 C 1.380339 2.780299 7.974167 0.000000 20 C 2.749416 1.388115 8.080418 2.420972 0.000000 21 C 3.411593 4.183619 6.839952 4.139307 4.805592 22 C 6.633395 7.218012 1.368530 7.987453 8.492145 23 C 2.357805 2.379807 8.595358 1.383289 1.382134 24 C 7.889060 7.713840 1.466474 9.231939 9.081950 25 C 4.525644 4.136227 7.349564 5.119576 4.766853 26 C 9.092625 9.062347 2.502805 10.453046 10.429599 27 C 8.091013 7.496947 2.474400 9.377836 8.860912 28 C 10.284557 10.051248 3.768465 11.634825 11.428291 29 C 9.406893 8.659470 3.750507 10.675014 10.010236 30 C 10.430050 9.875460 4.258639 11.740289 11.242755 31 C 11.772781 11.089855 5.685270 13.066885 12.444855 32 H 2.763028 3.831469 4.305688 3.981312 4.797737 33 H 4.117778 4.453591 3.634720 5.440085 5.704075 34 H 2.948199 4.200920 4.654914 4.234558 5.202871 35 H 4.556218 3.780326 4.043774 5.570919 4.937979 36 H 3.379452 2.936264 5.317362 4.153990 3.785541 37 H 4.559532 4.568207 4.298760 5.512767 5.516352 38 H 3.949060 2.842360 4.895008 4.994535 4.150895 39 H 3.343260 1.079619 6.515673 3.859875 2.142437 40 H 2.146525 3.859141 8.639529 1.078894 3.402929 41 H 3.828904 2.159365 8.835912 3.391524 1.079603 42 H 3.354584 4.697066 7.069488 4.019168 5.212442 43 H 7.545952 8.249585 2.210237 8.891856 9.512283 44 H 5.393059 4.649035 8.087017 5.858331 5.161251 45 H 9.209981 9.449480 2.732961 10.577449 10.794948 46 H 7.335830 6.547857 2.660209 8.574112 7.896291 47 H 11.209827 11.074474 4.640871 12.570852 12.451850 48 H 9.748364 8.746078 4.615122 10.957974 10.058480 21 22 23 24 25 21 C 0.000000 22 C 6.795543 0.000000 23 C 4.762865 8.801934 0.000000 24 C 7.900944 2.531772 9.737589 0.000000 25 C 2.087092 7.656826 5.202690 8.126085 0.000000 26 C 8.920779 3.018054 11.034033 1.399092 9.219204 27 C 8.142181 3.764647 9.689587 1.398768 8.031212 28 C 10.004169 4.397693 12.129908 2.417521 10.100299 29 C 9.314133 4.943558 10.915463 2.418294 9.024378 30 C 10.186579 5.202001 12.080543 2.792359 10.015115 31 C 11.442140 6.605169 13.345122 4.219010 11.128817 32 H 4.767490 4.222185 4.830175 5.677599 5.908256 33 H 3.237871 3.781152 6.088393 4.667127 3.879676 34 H 2.642455 4.408435 5.187663 5.942044 4.126671 35 H 6.316604 4.846310 5.699141 4.824113 6.494461 36 H 5.972788 5.788677 4.294807 6.342481 6.425414 37 H 6.864312 4.692782 5.908680 5.326440 7.510405 38 H 3.745151 5.588303 5.040204 5.599631 3.222072 39 H 4.669403 7.181298 3.363016 7.316526 4.214137 40 H 4.590788 8.505464 2.156397 9.960919 5.817520 41 H 5.636811 9.353246 2.137066 9.738373 5.274918 42 H 1.077103 6.824142 4.897886 8.243235 3.143532 43 H 7.510801 1.076302 9.769576 2.937797 8.439708 44 H 3.127958 8.503532 5.727579 8.735614 1.077051 45 H 9.012101 2.719712 11.278627 2.156533 9.528804 46 H 7.561760 4.026788 8.788097 2.139504 7.348302 47 H 10.837507 5.055708 13.116465 3.397007 10.991558 48 H 9.685446 5.881862 11.065409 3.398103 9.182922 26 27 28 29 30 26 C 0.000000 27 C 2.409200 0.000000 28 C 1.381150 2.782263 0.000000 29 C 2.783092 1.381983 2.421787 0.000000 30 C 2.404910 2.404201 1.399033 1.397807 0.000000 31 C 3.708702 3.708875 2.446910 2.446688 1.426651 32 H 6.798775 6.118370 8.059866 7.492632 8.367213 33 H 5.711051 5.018052 6.820734 6.250165 7.057527 34 H 6.933491 6.457975 8.171017 7.770641 8.544873 35 H 6.174842 4.574936 7.100268 5.756073 6.924744 36 H 7.650918 6.268287 8.691687 7.497281 8.628193 37 H 6.511387 5.458382 7.584817 6.698192 7.669720 38 H 6.895697 5.302211 7.761693 6.381226 7.540896 39 H 8.693541 6.922053 9.574617 7.992521 9.266656 40 H 11.125367 10.212230 12.355558 11.536727 12.548387 41 H 11.111408 9.384250 12.035190 10.453667 11.739797 42 H 9.197970 8.638683 10.360218 9.865669 10.668381 43 H 2.908683 4.307286 4.241476 5.305052 5.281154 44 H 9.831709 8.501126 10.611547 9.386617 10.410526 45 H 1.080608 3.394031 2.125453 3.863636 3.378869 46 H 3.383200 1.079585 3.861760 2.140868 3.386967 47 H 2.140164 3.862464 1.080213 3.399919 2.152172 48 H 3.863435 2.141636 3.400066 1.080355 2.150898 31 32 33 34 35 31 C 0.000000 32 H 9.763862 0.000000 33 H 8.375894 3.318367 0.000000 34 H 9.914960 2.560465 1.772557 0.000000 35 H 8.160085 3.051478 4.247651 4.686806 0.000000 36 H 9.897207 2.502263 4.720744 4.512246 1.770775 37 H 8.966876 2.478433 4.895591 4.821512 1.768235 38 H 8.713870 4.021673 2.545053 3.482279 3.454586 39 H 10.412922 4.279038 4.488106 4.651916 3.446846 40 H 13.901435 4.516707 6.118372 4.701692 6.454034 41 H 12.877294 5.766745 6.551731 6.204354 5.484144 42 H 11.969913 4.685989 3.629645 2.540508 6.708499 43 H 6.613995 5.155768 4.595386 5.167897 5.904663 44 H 11.437029 6.842547 4.766862 5.174623 7.103178 45 H 4.570269 6.834077 5.869005 6.903304 6.660271 46 H 4.584555 5.546393 4.576783 5.998085 3.687173 47 H 2.667637 8.937271 7.683284 8.985332 8.127128 48 H 2.667366 8.015313 6.767936 8.331586 5.952715 36 37 38 39 40 36 H 0.000000 37 H 1.767665 0.000000 38 H 3.936567 4.792872 0.000000 39 H 3.062376 4.608701 2.380944 0.000000 40 H 4.975226 6.180889 5.966278 4.938689 0.000000 41 H 4.435775 6.200740 4.705686 2.493282 4.286152 42 H 6.206920 6.989298 4.557528 5.338995 4.235367 43 H 6.830680 5.666409 6.562696 8.232542 9.344245 44 H 7.102904 8.264932 3.738863 4.569829 6.585009 45 H 7.985498 6.762054 7.385897 9.192220 11.162788 46 H 5.411931 4.805761 4.443781 5.918847 9.458329 47 H 9.686256 8.514523 8.770609 10.623764 13.255025 48 H 7.718050 7.076040 6.505075 7.975595 11.875351 41 42 43 44 45 41 H 0.000000 42 H 6.129866 0.000000 43 H 10.392164 7.470119 0.000000 44 H 5.469098 4.156274 9.289993 0.000000 45 H 11.550133 9.170015 2.245534 10.218509 0.000000 46 H 8.372666 8.117749 4.775792 7.790700 4.282049 47 H 13.080611 11.148693 4.689334 11.510549 2.448465 48 H 10.395835 10.322174 6.323127 9.436919 4.943958 46 47 48 46 H 0.000000 47 H 4.941971 0.000000 48 H 2.473709 4.291435 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899968 0.0620144 0.0603217 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3305555099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.2907402706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000070 -0.000185 0.000073 Rot= 1.000000 -0.000131 -0.000003 0.000006 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40450752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3484. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3578 769. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2358 2219. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912366 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000033009 0.000012028 -0.000084528 2 9 -0.000007882 -0.000003443 -0.000013129 3 9 -0.000038699 -0.000004973 -0.000010713 4 8 -0.000010276 0.000021164 -0.000040307 5 7 -0.000019651 0.000035449 0.000059249 6 7 0.000054143 0.000023165 0.000017523 7 7 -0.000012829 0.000038083 -0.000005496 8 7 0.000026477 -0.000020766 -0.000038389 9 7 -0.000035099 -0.000018698 0.000026226 10 6 -0.000003174 -0.000094463 0.000031866 11 6 -0.000010264 0.000067746 -0.000014076 12 6 -0.000006341 -0.000026259 0.000012774 13 6 0.000007396 0.000014007 -0.000084355 14 6 0.000005336 -0.000009797 0.000008273 15 6 0.000006140 -0.000025697 0.000063023 16 6 0.000005092 -0.000005234 0.000049431 17 6 0.000049913 0.000003963 0.000064825 18 6 -0.000032576 0.000022286 -0.000028882 19 6 -0.000032878 -0.000004586 -0.000021069 20 6 -0.000048661 -0.000013936 0.000000708 21 6 0.000048373 -0.000056256 0.000010501 22 6 0.000017836 -0.000038189 0.000033527 23 6 0.000075036 0.000014200 0.000007872 24 6 0.000002129 -0.000002602 -0.000026464 25 6 -0.000022597 0.000021474 -0.000004776 26 6 0.000000810 0.000015135 -0.000028582 27 6 -0.000009717 -0.000012090 0.000037580 28 6 -0.000037823 -0.000003815 -0.000024734 29 6 0.000026015 -0.000001089 0.000027372 30 6 0.000001145 -0.000011351 0.000022913 31 6 0.000054119 0.000047853 -0.000053149 32 1 0.000006337 -0.000015863 0.000018424 33 1 0.000006244 -0.000007282 -0.000010845 34 1 -0.000007438 -0.000002925 0.000004637 35 1 -0.000006868 0.000007379 0.000004284 36 1 -0.000011379 -0.000000429 -0.000013255 37 1 0.000000225 -0.000005641 -0.000006992 38 1 0.000004459 0.000010981 -0.000008333 39 1 0.000002533 0.000001223 -0.000005111 40 1 0.000007963 -0.000002206 -0.000001860 41 1 -0.000000039 0.000004321 0.000007407 42 1 -0.000013121 0.000010132 0.000015786 43 1 -0.000000507 0.000000707 -0.000008245 44 1 -0.000003840 0.000007082 0.000002938 45 1 -0.000000322 -0.000001198 0.000012127 46 1 -0.000012319 0.000001945 -0.000001893 47 1 0.000006287 0.000002128 -0.000004247 48 1 0.000003301 0.000006337 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094463 RMS 0.000027063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073182 RMS 0.000015131 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -3.74D-07 DEPred=-2.83D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.07D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.00303 0.00427 0.00544 0.00731 Eigenvalues --- 0.00976 0.01087 0.01333 0.01579 0.01743 Eigenvalues --- 0.01772 0.01808 0.01857 0.01883 0.02103 Eigenvalues --- 0.02112 0.02125 0.02181 0.02187 0.02206 Eigenvalues --- 0.02223 0.02226 0.02236 0.02239 0.02255 Eigenvalues --- 0.02260 0.02285 0.02293 0.02315 0.02319 Eigenvalues --- 0.02332 0.02425 0.02475 0.02534 0.02582 Eigenvalues --- 0.02906 0.03345 0.03991 0.04925 0.05054 Eigenvalues --- 0.05533 0.05687 0.05747 0.05839 0.06066 Eigenvalues --- 0.06789 0.06922 0.08078 0.09337 0.12773 Eigenvalues --- 0.15426 0.15958 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16008 Eigenvalues --- 0.16016 0.16051 0.16247 0.16455 0.16896 Eigenvalues --- 0.18294 0.18805 0.19544 0.22032 0.22400 Eigenvalues --- 0.22544 0.22776 0.23296 0.23695 0.24167 Eigenvalues --- 0.24512 0.24580 0.24689 0.24973 0.25009 Eigenvalues --- 0.25048 0.25343 0.25545 0.25630 0.27278 Eigenvalues --- 0.27885 0.28280 0.29092 0.29717 0.30687 Eigenvalues --- 0.31986 0.32657 0.33867 0.34605 0.34933 Eigenvalues --- 0.34975 0.35047 0.35142 0.35402 0.35896 Eigenvalues --- 0.35932 0.35934 0.36008 0.36033 0.36099 Eigenvalues --- 0.36183 0.36292 0.36370 0.36491 0.36582 Eigenvalues --- 0.37125 0.40817 0.41578 0.42148 0.42905 Eigenvalues --- 0.43517 0.45069 0.46031 0.46465 0.46886 Eigenvalues --- 0.47325 0.47956 0.48020 0.48254 0.48788 Eigenvalues --- 0.48967 0.49676 0.50116 0.50842 0.53229 Eigenvalues --- 0.53642 0.55168 0.55908 0.57484 0.61699 Eigenvalues --- 0.65754 0.66369 1.29710 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.52701596D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.40210 0.46812 -1.08562 0.26531 -0.17745 RFO-DIIS coefs: -0.02940 0.07798 0.09054 -0.01157 0.00000 Iteration 1 RMS(Cart)= 0.00281132 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29474 -0.00007 0.00002 -0.00020 -0.00017 3.29456 R2 3.23205 0.00001 -0.00018 0.00009 -0.00009 3.23196 R3 2.55494 -0.00001 0.00001 -0.00003 -0.00001 2.55493 R4 2.53255 0.00004 0.00009 0.00001 0.00010 2.53265 R5 2.65761 0.00005 -0.00001 0.00009 0.00008 2.65769 R6 1.83607 0.00001 -0.00001 0.00001 0.00001 1.83608 R7 2.55139 0.00005 -0.00003 0.00007 0.00004 2.55143 R8 2.73085 0.00003 0.00009 0.00001 0.00009 2.73094 R9 2.53016 -0.00004 -0.00006 -0.00001 -0.00007 2.53009 R10 2.44758 0.00002 0.00005 -0.00001 0.00005 2.44763 R11 2.59996 -0.00003 0.00012 -0.00009 0.00003 2.59998 R12 2.49500 -0.00000 -0.00003 0.00001 -0.00001 2.49499 R13 2.49646 0.00002 0.00008 -0.00003 0.00005 2.49651 R14 2.55519 -0.00003 0.00007 -0.00008 -0.00001 2.55518 R15 2.19130 -0.00005 0.00003 -0.00004 -0.00001 2.19129 R16 2.93593 -0.00004 -0.00005 -0.00011 -0.00016 2.93577 R17 2.91662 0.00002 -0.00000 0.00004 0.00003 2.91665 R18 2.88457 -0.00002 -0.00011 0.00002 -0.00009 2.88448 R19 2.88373 0.00000 -0.00011 0.00005 -0.00006 2.88368 R20 2.83485 0.00001 -0.00006 0.00005 -0.00001 2.83485 R21 2.06054 0.00002 -0.00007 0.00009 0.00002 2.06056 R22 2.05696 0.00000 -0.00000 0.00001 0.00001 2.05697 R23 2.05123 0.00001 0.00004 -0.00001 0.00003 2.05126 R24 2.62670 0.00003 -0.00005 0.00005 -0.00000 2.62670 R25 2.63104 -0.00006 0.00004 -0.00009 -0.00005 2.63100 R26 2.05413 -0.00001 0.00003 -0.00003 0.00000 2.05413 R27 2.05726 0.00002 0.00003 0.00002 0.00005 2.05730 R28 2.05687 0.00000 0.00002 -0.00000 0.00002 2.05688 R29 2.60846 0.00001 0.00007 -0.00001 0.00006 2.60852 R30 2.62316 0.00003 -0.00005 0.00007 0.00002 2.62318 R31 2.04018 0.00001 0.00001 -0.00000 0.00000 2.04019 R32 2.58615 0.00002 -0.00000 0.00004 0.00003 2.58618 R33 2.77123 -0.00000 -0.00007 0.00005 -0.00002 2.77121 R34 2.61404 -0.00002 -0.00011 0.00003 -0.00007 2.61396 R35 2.03881 -0.00001 -0.00001 -0.00000 -0.00002 2.03880 R36 2.61185 -0.00003 0.00006 -0.00007 -0.00001 2.61185 R37 2.04015 -0.00001 -0.00001 -0.00000 -0.00002 2.04014 R38 2.03543 0.00001 -0.00000 0.00001 0.00001 2.03544 R39 2.03392 -0.00001 -0.00001 -0.00000 -0.00002 2.03390 R40 2.64390 -0.00001 0.00005 -0.00003 0.00002 2.64392 R41 2.64329 -0.00004 -0.00009 0.00001 -0.00008 2.64320 R42 2.03533 0.00001 -0.00000 0.00001 0.00001 2.03534 R43 2.60999 -0.00000 0.00006 -0.00006 0.00000 2.61000 R44 2.04205 0.00001 -0.00004 0.00005 0.00001 2.04207 R45 2.61157 0.00002 0.00006 -0.00000 0.00005 2.61162 R46 2.04012 0.00001 0.00001 0.00000 0.00001 2.04013 R47 2.64379 -0.00002 -0.00006 0.00000 -0.00005 2.64374 R48 2.04131 0.00000 -0.00003 0.00003 -0.00000 2.04130 R49 2.64147 -0.00002 0.00001 -0.00004 -0.00003 2.64144 R50 2.04158 0.00000 -0.00005 0.00003 -0.00002 2.04156 R51 2.69598 0.00003 -0.00000 0.00006 0.00005 2.69603 A1 1.56019 0.00001 -0.00001 0.00004 0.00003 1.56022 A2 1.86440 0.00002 0.00007 0.00001 0.00008 1.86447 A3 2.09298 0.00002 -0.00009 0.00009 0.00001 2.09299 A4 1.91283 -0.00001 0.00002 -0.00002 -0.00000 1.91283 A5 2.26862 -0.00002 0.00011 -0.00013 -0.00002 2.26859 A6 1.95342 0.00000 -0.00006 0.00002 -0.00004 1.95338 A7 1.79040 0.00002 -0.00000 0.00001 0.00001 1.79041 A8 1.79160 0.00004 -0.00009 0.00009 -0.00000 1.79159 A9 1.87189 0.00001 -0.00000 0.00010 0.00010 1.87199 A10 1.89704 0.00001 -0.00009 0.00008 -0.00001 1.89703 A11 1.92960 -0.00002 -0.00013 0.00005 -0.00008 1.92952 A12 1.92159 -0.00003 0.00002 -0.00013 -0.00011 1.92148 A13 1.91199 0.00001 0.00001 -0.00002 -0.00001 1.91198 A14 1.93082 0.00001 0.00019 -0.00007 0.00012 1.93094 A15 1.93895 -0.00001 0.00015 -0.00010 0.00005 1.93900 A16 1.94801 -0.00000 0.00007 0.00005 0.00012 1.94813 A17 1.85390 0.00001 -0.00018 0.00012 -0.00006 1.85384 A18 1.92345 0.00002 -0.00001 0.00014 0.00013 1.92358 A19 1.91289 -0.00000 0.00004 -0.00008 -0.00004 1.91285 A20 1.88441 -0.00002 -0.00009 -0.00014 -0.00022 1.88419 A21 1.92829 0.00003 -0.00003 0.00010 0.00007 1.92836 A22 1.90162 -0.00000 -0.00010 0.00011 0.00001 1.90163 A23 1.88107 -0.00001 0.00006 -0.00011 -0.00005 1.88102 A24 1.89134 -0.00002 -0.00019 0.00002 -0.00017 1.89117 A25 1.95424 -0.00001 0.00030 -0.00018 0.00012 1.95436 A26 1.90669 0.00001 -0.00005 0.00007 0.00003 1.90672 A27 2.13831 0.00001 0.00001 -0.00007 -0.00006 2.13825 A28 2.11111 -0.00002 0.00003 0.00002 0.00005 2.11117 A29 2.03376 0.00001 -0.00004 0.00005 0.00001 2.03377 A30 1.91717 -0.00001 0.00007 -0.00010 -0.00002 1.91715 A31 1.93002 0.00000 0.00006 -0.00002 0.00003 1.93005 A32 1.92158 0.00001 -0.00003 0.00007 0.00005 1.92162 A33 1.90169 -0.00000 -0.00006 -0.00001 -0.00007 1.90161 A34 1.89794 0.00000 -0.00002 0.00005 0.00003 1.89796 A35 1.89492 -0.00000 -0.00002 0.00001 -0.00001 1.89491 A36 1.98678 0.00000 0.00003 0.00001 0.00004 1.98682 A37 2.11754 -0.00005 -0.00019 -0.00010 -0.00029 2.11726 A38 2.17885 0.00004 0.00016 0.00009 0.00025 2.17909 A39 2.07531 0.00001 -0.00005 0.00001 -0.00004 2.07527 A40 2.04808 0.00000 -0.00005 0.00006 0.00001 2.04809 A41 2.15977 -0.00001 0.00010 -0.00007 0.00003 2.15980 A42 2.12927 -0.00000 -0.00003 0.00000 -0.00003 2.12924 A43 2.05990 0.00000 0.00011 -0.00004 0.00007 2.05998 A44 2.09399 -0.00000 -0.00008 0.00003 -0.00005 2.09395 A45 2.00005 0.00000 -0.00006 0.00002 -0.00004 2.00001 A46 2.07563 -0.00002 0.00008 -0.00005 0.00003 2.07566 A47 2.20751 0.00002 -0.00001 0.00002 0.00001 2.20752 A48 2.04401 -0.00000 -0.00009 0.00003 -0.00007 2.04394 A49 2.11349 -0.00000 -0.00001 -0.00002 -0.00003 2.11346 A50 2.12568 0.00001 0.00011 -0.00001 0.00010 2.12578 A51 2.06685 -0.00000 0.00003 -0.00002 0.00001 2.06686 A52 2.12230 0.00000 -0.00005 0.00004 -0.00001 2.12229 A53 2.09403 -0.00000 0.00002 -0.00002 0.00000 2.09403 A54 1.92598 -0.00002 0.00004 -0.00003 0.00001 1.92598 A55 2.14115 0.00003 -0.00012 0.00017 0.00005 2.14120 A56 2.21603 -0.00001 0.00008 -0.00014 -0.00005 2.21598 A57 1.92431 -0.00002 0.00011 -0.00010 0.00001 1.92432 A58 2.10743 0.00001 -0.00019 0.00012 -0.00007 2.10737 A59 2.25144 0.00001 0.00008 -0.00003 0.00005 2.25150 A60 2.06731 -0.00000 0.00003 -0.00002 0.00001 2.06732 A61 2.08317 -0.00001 -0.00008 0.00001 -0.00006 2.08311 A62 2.13271 0.00001 0.00004 0.00001 0.00005 2.13276 A63 2.12400 0.00002 0.00003 -0.00001 0.00002 2.12403 A64 2.08438 -0.00001 0.00008 0.00000 0.00008 2.08445 A65 2.07481 -0.00001 -0.00011 0.00001 -0.00010 2.07470 A66 2.00376 -0.00003 0.00004 -0.00005 -0.00001 2.00375 A67 2.12312 0.00002 0.00004 0.00001 0.00005 2.12318 A68 2.15629 0.00001 -0.00008 0.00003 -0.00004 2.15625 A69 2.10850 0.00001 0.00005 -0.00000 0.00005 2.10855 A70 2.09959 -0.00000 0.00008 -0.00001 0.00006 2.09966 A71 2.07508 -0.00000 -0.00013 0.00002 -0.00011 2.07496 A72 2.10898 -0.00000 0.00011 -0.00005 0.00006 2.10905 A73 2.07362 -0.00001 0.00005 -0.00002 0.00002 2.07364 A74 2.10058 0.00001 -0.00016 0.00007 -0.00009 2.10050 A75 2.09035 0.00001 -0.00000 0.00005 0.00005 2.09040 A76 2.09979 -0.00000 -0.00005 0.00001 -0.00004 2.09976 A77 2.09303 -0.00001 0.00005 -0.00006 -0.00001 2.09302 A78 2.08983 0.00002 -0.00005 0.00007 0.00003 2.08985 A79 2.10080 -0.00000 -0.00001 -0.00002 -0.00003 2.10077 A80 2.09256 -0.00001 0.00006 -0.00006 0.00000 2.09256 A81 2.09390 -0.00003 -0.00000 -0.00008 -0.00008 2.09382 A82 2.09405 0.00002 0.00000 0.00006 0.00006 2.09411 A83 2.09524 0.00000 0.00000 0.00002 0.00002 2.09526 A84 3.14206 -0.00002 -0.00063 0.00046 -0.00018 3.14188 A85 3.14171 0.00002 -0.00004 0.00067 0.00063 3.14234 D1 0.00585 -0.00001 -0.00016 -0.00005 -0.00021 0.00565 D2 -3.13058 -0.00000 -0.00007 0.00009 0.00001 -3.13057 D3 -0.00529 0.00001 0.00016 0.00010 0.00026 -0.00503 D4 3.13730 -0.00000 0.00060 -0.00017 0.00043 3.13773 D5 -2.89020 0.00001 0.00025 0.00007 0.00032 -2.88988 D6 -0.81313 -0.00001 0.00022 0.00002 0.00023 -0.81289 D7 1.30933 -0.00000 0.00031 0.00001 0.00032 1.30965 D8 3.02796 -0.00001 0.00015 -0.00031 -0.00016 3.02780 D9 0.01442 -0.00001 -0.00016 0.00016 -0.00000 0.01442 D10 -1.01119 0.00000 -0.00046 0.00012 -0.00034 -1.01153 D11 1.06474 -0.00000 -0.00077 0.00027 -0.00050 1.06424 D12 3.13176 0.00000 -0.00085 0.00035 -0.00049 3.13127 D13 1.97275 -0.00000 -0.00008 -0.00045 -0.00053 1.97222 D14 -2.23451 -0.00001 -0.00039 -0.00030 -0.00069 -2.23520 D15 -0.16749 -0.00001 -0.00047 -0.00021 -0.00068 -0.16817 D16 -0.02080 0.00001 0.00021 -0.00017 0.00004 -0.02076 D17 3.12708 0.00000 0.00001 -0.00003 -0.00002 3.12707 D18 -3.01743 0.00001 -0.00013 0.00034 0.00021 -3.01723 D19 0.13045 0.00001 -0.00033 0.00048 0.00015 0.13060 D20 -0.00464 0.00000 0.00011 -0.00002 0.00009 -0.00455 D21 3.13159 -0.00000 0.00002 -0.00016 -0.00014 3.13145 D22 0.00041 0.00000 0.00002 0.00010 0.00012 0.00053 D23 -3.13879 0.00000 -0.00038 0.00010 -0.00027 -3.13907 D24 -0.00380 0.00000 0.00007 -0.00010 -0.00003 -0.00383 D25 3.13257 0.00000 0.00007 -0.00008 -0.00000 3.13257 D26 0.01705 -0.00001 -0.00015 0.00010 -0.00005 0.01700 D27 -3.13117 -0.00000 0.00006 -0.00005 0.00001 -3.13116 D28 -0.00813 0.00000 0.00005 0.00000 0.00005 -0.00808 D29 3.13880 0.00000 0.00005 -0.00002 0.00002 3.13883 D30 -0.92654 0.00000 0.00054 0.00002 0.00055 -0.92599 D31 1.22783 0.00002 0.00068 0.00017 0.00085 1.22868 D32 -3.00562 0.00001 0.00051 0.00010 0.00061 -3.00501 D33 -2.98774 -0.00000 0.00064 -0.00007 0.00057 -2.98716 D34 -0.83337 0.00002 0.00079 0.00008 0.00087 -0.83250 D35 1.21637 0.00000 0.00061 0.00002 0.00063 1.21700 D36 1.16838 -0.00001 0.00038 0.00012 0.00051 1.16888 D37 -2.96044 0.00001 0.00053 0.00027 0.00080 -2.95964 D38 -0.91070 -0.00001 0.00036 0.00021 0.00056 -0.91014 D39 1.28842 -0.00001 -0.00013 0.00008 -0.00006 1.28836 D40 -0.79375 -0.00001 0.00012 -0.00013 -0.00001 -0.79376 D41 -2.89791 -0.00001 0.00012 -0.00012 0.00000 -2.89790 D42 -2.94915 -0.00000 -0.00018 0.00017 -0.00001 -2.94916 D43 1.25187 -0.00000 0.00007 -0.00003 0.00004 1.25191 D44 -0.85228 0.00000 0.00007 -0.00002 0.00005 -0.85224 D45 -0.83329 0.00001 -0.00003 0.00001 -0.00002 -0.83331 D46 -2.91546 0.00001 0.00022 -0.00019 0.00003 -2.91543 D47 1.26357 0.00001 0.00022 -0.00018 0.00004 1.26361 D48 -3.04002 0.00000 0.00006 0.00001 0.00007 -3.03995 D49 0.10144 0.00000 0.00010 -0.00004 0.00006 0.10150 D50 1.18390 -0.00001 0.00014 -0.00013 0.00001 1.18391 D51 -1.95783 -0.00001 0.00018 -0.00018 -0.00000 -1.95784 D52 -0.93763 0.00001 -0.00002 0.00010 0.00008 -0.93755 D53 2.20383 0.00000 0.00002 0.00004 0.00007 2.20389 D54 1.12587 -0.00000 0.00006 0.00016 0.00021 1.12609 D55 -0.97370 0.00000 0.00005 0.00024 0.00029 -0.97341 D56 -3.06771 -0.00000 0.00006 0.00020 0.00026 -3.06745 D57 -1.04250 -0.00001 -0.00013 0.00006 -0.00007 -1.04257 D58 3.14111 -0.00000 -0.00014 0.00015 0.00001 3.14112 D59 1.04711 -0.00001 -0.00013 0.00011 -0.00003 1.04708 D60 -3.11395 0.00000 -0.00005 0.00019 0.00015 -3.11380 D61 1.06966 0.00001 -0.00005 0.00028 0.00023 1.06989 D62 -1.02435 0.00001 -0.00005 0.00024 0.00019 -1.02415 D63 1.84256 0.00001 0.00183 -0.00007 0.00176 1.84432 D64 -1.29329 0.00001 0.00192 0.00009 0.00201 -1.29128 D65 -2.27749 0.00000 0.00206 -0.00005 0.00201 -2.27549 D66 0.86984 0.00001 0.00215 0.00010 0.00225 0.87210 D67 -0.18869 0.00000 0.00205 -0.00015 0.00190 -0.18679 D68 2.95865 0.00001 0.00215 -0.00000 0.00215 2.96079 D69 0.00576 -0.00000 0.00014 -0.00020 -0.00006 0.00570 D70 3.13886 -0.00000 0.00012 -0.00011 0.00001 3.13888 D71 -3.13570 -0.00000 0.00009 -0.00015 -0.00005 -3.13575 D72 -0.00259 0.00000 0.00008 -0.00005 0.00002 -0.00257 D73 -3.14065 0.00000 -0.00005 0.00007 0.00002 -3.14063 D74 0.00739 0.00000 0.00001 0.00003 0.00004 0.00743 D75 0.00082 -0.00000 -0.00001 0.00002 0.00001 0.00082 D76 -3.13433 0.00000 0.00005 -0.00002 0.00003 -3.13430 D77 3.13579 -0.00000 -0.00008 0.00011 0.00003 3.13582 D78 -0.00299 0.00000 -0.00006 0.00009 0.00003 -0.00296 D79 0.00256 -0.00000 -0.00006 0.00002 -0.00004 0.00252 D80 -3.13622 -0.00000 -0.00004 0.00000 -0.00004 -3.13626 D81 0.00084 0.00000 -0.00007 0.00005 -0.00002 0.00082 D82 -3.14056 -0.00000 0.00012 -0.00012 0.00000 -3.14056 D83 3.13587 -0.00000 -0.00013 0.00009 -0.00004 3.13582 D84 -0.00554 -0.00000 0.00005 -0.00008 -0.00003 -0.00556 D85 0.00398 -0.00001 -0.00014 -0.00013 -0.00027 0.00371 D86 -3.13871 0.00000 -0.00062 0.00016 -0.00046 -3.13917 D87 -3.14021 -0.00001 0.00030 -0.00014 0.00016 -3.14006 D88 0.00028 0.00000 -0.00019 0.00016 -0.00003 0.00025 D89 -3.06226 -0.00001 -0.00449 -0.00015 -0.00464 -3.06690 D90 0.07896 -0.00001 -0.00465 0.00003 -0.00462 0.07435 D91 0.08203 -0.00001 -0.00494 -0.00014 -0.00508 0.07696 D92 -3.05993 -0.00001 -0.00510 0.00004 -0.00506 -3.06498 D93 -3.14135 0.00000 -0.00002 0.00002 0.00001 -3.14134 D94 -0.00073 0.00000 -0.00002 0.00006 0.00003 -0.00070 D95 -0.00259 0.00000 -0.00004 0.00004 0.00001 -0.00259 D96 3.13803 0.00000 -0.00004 0.00007 0.00003 3.13806 D97 3.13972 -0.00000 0.00008 -0.00006 0.00002 3.13974 D98 -0.00089 -0.00000 0.00009 -0.00009 -0.00000 -0.00089 D99 -0.00206 0.00000 -0.00010 0.00011 0.00000 -0.00205 D100 3.14051 0.00000 -0.00010 0.00008 -0.00002 3.14049 D101 -3.13922 -0.00000 -0.00036 0.00011 -0.00025 -3.13947 D102 0.00828 -0.00000 -0.00063 0.00009 -0.00054 0.00774 D103 0.00274 -0.00000 -0.00021 -0.00006 -0.00027 0.00247 D104 -3.13295 -0.00000 -0.00048 -0.00009 -0.00056 -3.13351 D105 3.14015 -0.00000 0.00031 -0.00012 0.00019 3.14034 D106 0.00022 0.00000 0.00029 -0.00010 0.00019 0.00041 D107 -0.00180 0.00000 0.00016 0.00005 0.00021 -0.00159 D108 3.14146 0.00000 0.00014 0.00007 0.00020 -3.14152 D109 -0.00194 0.00000 0.00011 0.00005 0.00016 -0.00179 D110 -3.14033 -0.00000 -0.00003 -0.00000 -0.00003 -3.14036 D111 3.13382 0.00000 0.00038 0.00007 0.00045 3.13427 D112 -0.00457 0.00000 0.00024 0.00002 0.00026 -0.00430 D113 0.00008 -0.00000 -0.00001 -0.00003 -0.00004 0.00005 D114 -3.14086 0.00000 -0.00010 0.00004 -0.00006 -3.14092 D115 3.13999 -0.00000 0.00001 -0.00005 -0.00003 3.13995 D116 -0.00096 0.00000 -0.00008 0.00002 -0.00006 -0.00102 D117 0.00018 -0.00000 0.00004 -0.00003 0.00002 0.00020 D118 -3.13984 -0.00000 -0.00002 -0.00007 -0.00009 -3.13992 D119 3.13859 0.00000 0.00018 0.00003 0.00020 3.13879 D120 -0.00143 -0.00000 0.00012 -0.00002 0.00010 -0.00133 D121 0.00074 0.00000 -0.00009 0.00002 -0.00008 0.00066 D122 3.14076 0.00000 -0.00003 0.00006 0.00003 3.14078 D123 -3.14149 -0.00000 0.00000 -0.00006 -0.00005 -3.14155 D124 -0.00148 0.00000 0.00006 -0.00001 0.00005 -0.00143 Item Value Threshold Converged? Maximum Force 0.000073 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.016076 0.000006 NO RMS Displacement 0.002812 0.000004 NO Predicted change in Energy=-2.436673D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747099 -1.562037 2.601075 2 9 0 -3.558360 -0.954817 1.729518 3 9 0 -6.922033 -0.959083 -1.515243 4 8 0 -0.782141 0.323552 -1.209084 5 7 0 -2.191982 1.986075 0.815805 6 7 0 1.565220 -1.041207 0.234297 7 7 0 -1.983910 2.729405 -0.291937 8 7 0 -3.807323 3.455338 0.811526 9 7 0 8.666898 0.759177 -1.747302 10 6 0 -1.503951 -0.181086 -0.112609 11 6 0 -0.862952 -1.542403 0.273963 12 6 0 -1.381914 0.814569 1.060396 13 6 0 -2.968249 -0.394101 -0.487245 14 6 0 -0.774368 -2.470543 -0.934055 15 6 0 0.493525 -1.360061 0.888072 16 6 0 -3.929699 -0.773200 0.442254 17 6 0 -3.406113 -0.213947 -1.796527 18 6 0 2.658595 -0.931972 1.062288 19 6 0 -5.260399 -0.969766 0.132384 20 6 0 -4.732522 -0.400655 -2.160769 21 6 0 -3.287575 2.422095 1.449931 22 6 0 2.399392 -1.177853 2.383378 23 6 0 -5.636233 -0.775787 -1.184620 24 6 0 3.955914 -0.572929 0.480425 25 6 0 -2.977645 3.597511 -0.246641 26 6 0 5.121893 -0.531916 1.252626 27 6 0 4.036318 -0.262839 -0.881121 28 6 0 6.333899 -0.188881 0.686105 29 6 0 5.243582 0.080813 -1.459373 30 6 0 6.401057 0.119988 -0.676724 31 6 0 7.651001 0.472936 -1.267050 32 1 0 -1.516361 -1.983722 1.027135 33 1 0 -0.339793 1.116941 1.146361 34 1 0 -1.706330 0.377564 1.999572 35 1 0 -0.101624 -2.047643 -1.675767 36 1 0 -1.756064 -2.607502 -1.384317 37 1 0 -0.393262 -3.443942 -0.630763 38 1 0 -1.026499 1.259534 -1.299924 39 1 0 -2.678018 0.073951 -2.539879 40 1 0 -5.971937 -1.259504 0.889852 41 1 0 -5.064884 -0.260076 -3.178265 42 1 0 -3.655081 1.968283 2.355004 43 1 0 3.074194 -1.155778 3.221568 44 1 0 -3.099472 4.356919 -1.000633 45 1 0 5.087622 -0.774460 2.305111 46 1 0 3.135996 -0.294732 -1.476035 47 1 0 7.229304 -0.160900 1.289697 48 1 0 5.296784 0.319506 -2.511677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434558 0.000000 3 F 8.724862 4.673627 0.000000 4 O 4.517890 4.239929 6.279901 0.000000 5 N 4.941101 3.369081 6.039961 2.975199 0.000000 6 N 2.557777 5.337998 8.666089 3.075064 4.859954 7 N 5.851871 4.487613 6.283827 2.841397 1.350158 8 N 7.008516 4.511558 5.882379 4.800278 2.183593 9 N 9.328431 12.825092 15.685058 9.474375 11.224529 10 C 3.786599 2.865779 5.650511 1.406388 2.455998 11 C 2.829858 3.119154 6.344603 2.384900 3.809208 12 C 3.543252 2.883638 6.361814 2.398201 1.445151 13 C 4.970473 2.361497 4.124123 2.411461 2.822369 14 C 3.954414 4.140370 6.357364 2.807610 4.993304 15 C 1.743408 4.158128 7.805589 2.976566 4.291130 16 C 5.211066 1.352008 3.580560 3.719799 3.282195 17 C 6.197210 3.606252 3.605002 2.742120 3.624705 18 C 2.533509 6.252700 9.921332 4.309772 5.666026 19 C 6.521906 2.334095 2.340046 4.850464 4.315002 20 C 7.351884 4.101229 2.350001 4.127431 4.583755 21 C 5.785934 3.399269 5.782207 4.213247 1.338863 22 C 1.710281 5.997674 10.106240 5.028137 5.792102 23 C 7.463016 3.583547 1.340220 4.977083 4.846901 24 C 3.971396 7.626951 11.066234 5.109529 6.667653 25 C 6.971667 4.996611 6.158742 4.057751 2.083935 26 C 4.692365 8.703624 12.365263 6.453639 7.747506 27 C 4.963121 8.060609 10.998742 4.865076 6.835854 28 C 6.063415 9.976580 13.459527 7.381894 8.799881 29 C 6.277305 9.418903 12.210106 6.035802 8.005877 30 C 6.748365 10.302194 13.392993 7.205775 8.919094 31 C 8.171130 11.690495 14.645327 8.434664 10.174093 32 H 2.788970 2.392018 6.060929 3.295947 4.032420 33 H 3.236425 3.871876 7.397290 2.524532 2.072502 34 H 3.184834 2.297430 6.429939 3.339539 2.055352 35 H 4.387200 4.973857 6.908597 2.510670 5.181544 36 H 4.821014 3.959243 5.424174 3.093592 5.111899 37 H 3.909829 4.667389 7.041427 3.831409 5.900257 38 H 5.130761 4.526719 6.302852 0.971609 2.522404 39 H 6.390405 4.478963 4.486502 2.329734 3.892693 40 H 6.940119 2.573563 2.603348 5.817696 4.982703 41 H 8.299097 5.180599 2.589064 4.749756 5.408452 42 H 5.648265 2.990836 5.849894 4.864324 2.123703 43 H 2.442423 6.801277 11.063481 6.057261 6.587226 44 H 7.924799 5.989895 6.567851 4.656342 3.121520 45 H 4.421314 8.666998 12.604008 6.928876 7.926615 46 H 4.892414 7.451556 10.080023 3.975593 6.232332 47 H 6.760316 10.825777 14.448707 8.406060 9.674435 48 H 7.097892 9.900768 12.325873 6.216920 8.362487 6 7 8 9 10 6 N 0.000000 7 N 5.204878 0.000000 8 N 7.029675 2.251543 0.000000 9 N 7.589595 10.928842 13.016262 0.000000 10 C 3.206238 2.955246 4.402628 10.344200 0.000000 11 C 2.479675 4.452542 5.825436 10.010036 1.553545 12 C 3.579377 2.420290 3.594191 10.433832 1.543426 13 C 4.635915 3.280757 4.148378 11.759866 1.526400 14 C 2.980222 5.377246 6.882001 10.011491 2.539425 15 C 1.295229 4.924819 6.456874 8.845359 2.526115 16 C 5.505380 4.073497 4.246395 12.876979 2.557875 17 C 5.433485 3.598579 4.519575 12.112266 2.540645 18 C 1.375853 6.065679 7.817894 6.844960 4.389875 19 C 6.826754 4.959768 4.706826 14.159522 3.846159 20 C 6.768175 4.565597 4.955725 13.455877 3.829731 21 C 6.084558 2.197291 1.321094 12.485873 3.521279 22 C 2.309343 6.452698 7.903195 7.752175 4.739154 23 C 7.344705 5.140304 5.023140 14.396259 4.310294 24 C 2.448527 6.839843 8.752394 5.378721 5.505938 25 C 6.510501 1.320291 1.352145 12.079052 4.058021 26 C 3.734474 7.969587 9.788956 4.820119 6.774124 27 C 2.820699 6.748616 8.843789 4.820482 5.593914 28 C 4.865274 8.868986 10.776848 3.501880 7.878445 29 C 4.202118 7.785537 9.922866 3.501738 6.885606 30 C 5.056052 8.790039 10.842070 2.586258 7.930828 31 C 6.448519 9.943540 12.021164 1.159578 9.250601 32 H 3.318594 4.916515 5.905791 10.905033 2.132760 33 H 3.019692 2.715117 4.195709 9.466877 2.150615 34 H 3.978963 3.295334 3.911307 11.035785 2.194165 35 H 2.727568 5.317723 7.085311 9.207081 2.809629 36 H 4.012994 5.452319 6.766640 10.959216 2.751054 37 H 3.218247 6.383978 7.831735 10.049843 3.485447 38 H 3.790020 2.023165 4.124653 9.716607 1.926931 39 H 5.190828 3.547741 4.892956 11.393192 2.708342 40 H 7.568761 5.763019 5.188586 15.010834 4.704340 41 H 7.497601 5.173035 5.595015 13.843712 4.699439 42 H 6.387955 3.221556 2.148682 13.043083 3.916155 43 H 3.348718 7.281743 8.627048 7.722373 5.746840 44 H 7.240453 2.096552 2.144253 12.326748 4.891602 45 H 4.094722 8.308327 9.962030 5.620081 7.046013 46 H 2.439221 6.063079 8.216182 5.636948 4.837453 47 H 5.828435 9.784617 11.623810 3.483759 8.845146 48 H 4.828714 7.983944 10.186357 3.483568 7.228839 11 12 13 14 15 11 C 0.000000 12 C 2.538329 0.000000 13 C 2.516011 2.524389 0.000000 14 C 1.525976 3.890875 3.053582 0.000000 15 C 1.500136 2.876800 3.848176 2.482111 0.000000 16 C 3.166218 3.065016 1.389989 3.838140 4.484203 17 C 3.538276 3.649279 1.392264 3.572418 4.871122 18 C 3.659969 4.401832 5.861035 4.258852 2.213851 19 C 4.436835 4.368948 2.443211 4.849134 5.816446 20 C 4.712227 4.804087 2.431745 4.632089 6.125966 21 C 4.793636 2.523376 3.433014 5.994791 5.377463 22 C 3.901976 4.474181 6.137289 4.769609 2.429294 23 C 5.049691 5.066415 2.783910 5.154873 6.497028 24 C 4.919753 5.545622 6.993740 5.289354 3.574058 25 C 5.582264 3.464026 3.998869 6.492169 6.157444 26 C 6.147945 6.644507 8.276264 6.580710 4.715984 27 C 5.193684 5.855556 7.016861 5.293341 4.109176 28 C 7.334612 7.789786 9.378103 7.639264 5.960068 29 C 6.552026 7.126347 8.282798 6.557523 5.490870 30 C 7.512202 8.004666 9.385313 7.633073 6.287931 31 C 8.883901 9.334199 10.683085 8.930946 7.696355 32 H 1.090401 2.801716 2.632151 2.152630 2.109012 33 H 2.847259 1.088501 3.443936 4.169776 2.626152 34 H 2.715747 1.085482 2.893470 4.193619 3.015648 35 H 2.153215 4.161489 3.516294 1.086998 2.720339 36 H 2.163789 4.222225 2.678296 1.088679 3.432276 37 H 2.157542 4.687469 3.994081 1.088454 2.726868 38 H 3.217875 2.428050 2.676817 3.756449 3.736319 39 H 3.718167 3.897484 2.125232 3.560478 4.885276 40 H 5.153745 5.039760 3.415767 5.639857 6.466245 41 H 5.587349 5.717113 3.414005 5.322703 6.974308 42 H 4.944859 2.859083 3.759120 6.230538 5.517309 43 H 4.933454 5.330086 7.130677 5.814571 3.485223 44 H 6.436506 4.443658 4.780479 7.212821 7.011469 45 H 6.334401 6.777110 8.534576 6.908823 4.843207 46 H 4.539908 5.298636 6.184609 4.507643 3.702240 47 H 8.271932 8.669324 10.353839 8.621965 6.853466 48 H 7.012049 7.590112 8.539223 6.865286 6.119684 16 17 18 19 20 16 C 0.000000 17 C 2.366230 0.000000 18 C 6.619311 6.743075 0.000000 19 C 1.380369 2.780348 7.973495 0.000000 20 C 2.749371 1.388126 8.080780 2.420969 0.000000 21 C 3.411400 4.183570 6.837907 4.139166 4.805512 22 C 6.632429 7.218353 1.368548 7.986406 8.492203 23 C 2.357750 2.379817 8.595183 1.383249 1.382130 24 C 7.888248 7.714455 1.466463 9.231416 9.082648 25 C 4.525936 4.136779 7.348246 5.120024 4.767474 26 C 9.090998 9.062302 2.502820 10.451729 10.429668 27 C 8.091306 7.498676 2.474409 9.378480 8.862790 28 C 10.283109 10.051464 3.768495 11.633750 11.428701 29 C 9.407158 8.661281 3.750555 10.675721 10.012314 30 C 10.429498 9.876541 4.258733 11.740178 11.244112 31 C 11.772306 11.091074 5.685393 13.066907 12.446426 32 H 2.762544 3.830970 4.305539 3.980767 4.797137 33 H 4.117745 4.453557 3.632554 5.440116 5.704057 34 H 2.948368 4.201133 4.652522 4.234749 5.203067 35 H 4.556794 3.781094 4.044809 5.571731 4.938928 36 H 3.380194 2.936270 5.318129 4.154867 3.785809 37 H 4.559673 4.568276 4.300028 5.512982 5.516493 38 H 3.949147 2.842590 4.895168 4.994716 4.151130 39 H 3.343274 1.079621 6.516665 3.859925 2.142420 40 H 2.146526 3.859180 8.638467 1.078885 3.402948 41 H 3.828850 2.159363 8.836620 3.391501 1.079595 42 H 3.354066 4.696735 7.067185 4.018609 5.212001 43 H 7.544897 8.250012 2.210272 8.890619 9.512338 44 H 5.393452 4.649762 8.085997 5.858917 5.162100 45 H 9.207732 9.448870 2.733056 10.575464 10.794399 46 H 7.337085 6.550453 2.660276 8.575671 7.898966 47 H 11.207873 11.074280 4.640867 12.569261 12.451846 48 H 9.749241 8.748510 4.615134 10.959352 10.061250 21 22 23 24 25 21 C 0.000000 22 C 6.795039 0.000000 23 C 4.762721 8.801338 0.000000 24 C 7.897990 2.531783 9.737701 0.000000 25 C 2.087107 7.657260 5.203233 8.123757 0.000000 26 C 8.915395 3.017921 11.033445 1.399101 9.214254 27 C 8.141382 3.764802 9.690897 1.398724 8.031224 28 C 9.998669 4.397629 12.129638 2.417563 10.095129 29 C 9.312695 4.943722 10.916942 2.418322 9.023661 30 C 10.182925 5.202109 12.081255 2.792464 10.011903 31 C 11.438254 6.605310 13.346036 4.219143 11.125300 32 H 4.767303 4.221604 4.829525 5.677589 5.908301 33 H 3.238055 3.781459 6.088363 4.663929 3.879684 34 H 2.642452 4.407219 5.187817 5.939045 4.126715 35 H 6.316552 4.846471 5.700065 4.825719 6.494741 36 H 5.972884 5.788544 4.295436 6.343772 6.425632 37 H 6.864163 4.692453 5.908854 5.328488 7.510569 38 H 3.745093 5.589660 5.040384 5.599286 3.222191 39 H 4.669467 7.182309 3.363007 7.317769 4.214759 40 H 4.590606 8.503908 2.156413 9.959982 5.817904 41 H 5.636761 9.353588 2.137057 9.739542 5.275601 42 H 1.077109 6.823169 4.897328 8.240088 3.143543 43 H 7.510791 1.076293 9.768850 2.937858 8.440793 44 H 3.127969 8.504278 5.728322 8.733579 1.077054 45 H 9.005178 2.719454 11.277380 2.156585 9.522295 46 H 7.563379 4.027103 8.790241 2.139484 7.351025 47 H 10.830618 5.055529 13.115730 3.397024 10.984889 48 H 9.685372 5.882051 11.067592 3.398094 9.183783 26 27 28 29 30 26 C 0.000000 27 C 2.409097 0.000000 28 C 1.381151 2.782183 0.000000 29 C 2.783017 1.382012 2.421693 0.000000 30 C 2.404919 2.404231 1.399005 1.397792 0.000000 31 C 3.708757 3.708940 2.446952 2.446715 1.426680 32 H 6.798897 6.118425 8.060045 7.492787 8.367452 33 H 5.706140 5.016456 6.815804 6.247999 7.053838 34 H 6.928904 6.456510 8.166476 7.768760 8.541583 35 H 6.177220 4.575976 7.102774 5.757463 6.926874 36 H 7.652961 6.269158 8.693899 7.498515 8.630094 37 H 6.514904 5.459237 7.588428 6.699590 7.672449 38 H 6.894021 5.303314 7.760005 6.381906 7.540261 39 H 8.694180 6.924393 9.575526 7.994954 9.268391 40 H 11.123581 10.212486 12.354002 11.537035 12.547835 41 H 11.112026 9.386627 12.036223 10.456351 11.741804 42 H 9.192470 8.637595 10.354627 9.863986 10.664591 43 H 2.908437 4.307561 4.241360 5.305337 5.281314 44 H 9.826939 8.501527 10.606502 9.386271 10.407524 45 H 1.080615 3.393976 2.125392 3.863568 3.378830 46 H 3.383139 1.079592 3.861688 2.140848 3.386962 47 H 2.140142 3.862382 1.080211 3.399838 2.152139 48 H 3.863351 2.141637 3.399981 1.080347 2.150879 31 32 33 34 35 31 C 0.000000 32 H 9.764168 0.000000 33 H 8.372102 3.318529 0.000000 34 H 9.911587 2.560740 1.772589 0.000000 35 H 8.162326 3.051433 4.246849 4.686665 0.000000 36 H 9.899279 2.502331 4.720342 4.512627 1.770750 37 H 8.969780 2.478350 4.895169 4.821485 1.768259 38 H 8.713141 4.021675 2.544840 3.482344 3.454572 39 H 10.414792 4.278674 4.488149 4.652201 3.447557 40 H 13.901008 4.516138 6.118361 4.701795 6.454777 41 H 12.879588 5.766139 6.551721 6.204552 5.485147 42 H 11.965903 4.685691 3.629977 2.540542 6.708341 43 H 6.614194 5.155019 4.596416 5.166993 5.904670 44 H 11.433677 6.842646 4.766851 5.174683 7.103612 45 H 4.570256 6.834335 5.863185 6.897702 6.663083 46 H 4.584567 5.546438 4.577215 5.998329 3.687110 47 H 2.667683 8.937464 7.677542 8.979945 8.129962 48 H 2.667391 8.015422 6.766694 8.330567 5.953566 36 37 38 39 40 36 H 0.000000 37 H 1.767684 0.000000 38 H 3.936159 4.792854 0.000000 39 H 3.061945 4.608731 2.381303 0.000000 40 H 4.976196 6.181073 5.966408 4.938731 0.000000 41 H 4.435870 6.200873 4.705946 2.493239 4.286161 42 H 6.206980 6.989024 4.557441 5.338822 4.234750 43 H 6.830305 5.665632 6.564549 8.233737 9.342385 44 H 7.103176 8.265217 3.739062 4.570636 6.585529 45 H 7.987989 6.766504 7.383488 9.192328 11.160291 46 H 5.411984 4.804963 4.446698 5.922031 9.459528 47 H 9.688811 8.518804 8.768241 10.624303 13.252908 48 H 7.718872 7.076581 6.506605 7.978631 11.876353 41 42 43 44 45 41 H 0.000000 42 H 6.129453 0.000000 43 H 10.392532 7.469527 0.000000 44 H 5.470061 4.156270 9.291445 0.000000 45 H 11.550125 9.162969 2.244814 10.212126 0.000000 46 H 8.375752 8.118918 4.776263 7.793903 4.282061 47 H 13.081268 11.141730 4.689013 11.503909 2.448330 48 H 10.399251 10.321770 6.323485 9.438277 4.943881 46 47 48 46 H 0.000000 47 H 4.941897 0.000000 48 H 2.473630 4.291371 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2899983 0.0620279 0.0603226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.3590072604 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3191924917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000068 -0.000099 0.000155 Rot= 1.000000 -0.000151 -0.000003 0.000005 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40384683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2816 849. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 5.11D-15 for 3638 237. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912392 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000033058 -0.000003259 -0.000057167 2 9 -0.000011263 -0.000001792 -0.000007192 3 9 -0.000004111 -0.000000592 0.000002954 4 8 -0.000008906 0.000016977 -0.000021692 5 7 0.000023484 0.000008279 0.000032599 6 7 0.000039979 0.000001610 0.000021143 7 7 0.000001742 0.000020653 -0.000009596 8 7 0.000034361 -0.000028453 -0.000018427 9 7 -0.000029000 0.000008686 0.000018482 10 6 0.000008110 -0.000047959 0.000015666 11 6 -0.000008799 0.000042889 0.000002561 12 6 -0.000018270 0.000002329 0.000010019 13 6 -0.000007671 0.000015236 -0.000061613 14 6 0.000005447 -0.000020945 -0.000014515 15 6 0.000010368 0.000002836 0.000040101 16 6 -0.000017214 -0.000013997 0.000042954 17 6 0.000031736 0.000004591 0.000040349 18 6 -0.000047763 0.000002619 -0.000025748 19 6 0.000012834 0.000000866 0.000005370 20 6 -0.000033692 -0.000013111 0.000006428 21 6 0.000004300 -0.000032781 0.000013905 22 6 0.000026108 -0.000011651 0.000030600 23 6 0.000018396 0.000010591 -0.000032250 24 6 0.000020721 -0.000000236 -0.000005084 25 6 -0.000033925 0.000017882 0.000002163 26 6 0.000010788 0.000006476 -0.000017716 27 6 -0.000006117 0.000002926 -0.000014421 28 6 -0.000034386 -0.000005146 0.000003719 29 6 0.000006120 -0.000001928 0.000032557 30 6 0.000001941 0.000014924 -0.000002879 31 6 0.000037126 -0.000007925 -0.000031908 32 1 0.000006897 -0.000017170 0.000008131 33 1 0.000001473 -0.000002275 -0.000003338 34 1 -0.000004765 -0.000008927 -0.000006693 35 1 -0.000002475 0.000006626 0.000001385 36 1 -0.000000169 0.000002178 -0.000003819 37 1 -0.000001482 -0.000000128 -0.000007637 38 1 -0.000000387 0.000002624 -0.000000941 39 1 0.000005092 0.000003271 0.000001515 40 1 0.000000412 -0.000003005 -0.000001867 41 1 -0.000002754 0.000004604 0.000002646 42 1 -0.000008547 0.000009511 0.000012157 43 1 0.000004100 0.000001364 -0.000008373 44 1 0.000001200 0.000003625 0.000001911 45 1 -0.000000841 -0.000002734 0.000007133 46 1 -0.000005854 -0.000000185 0.000003582 47 1 0.000006969 0.000002507 -0.000001755 48 1 0.000001743 0.000007517 -0.000005403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061613 RMS 0.000018236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044693 RMS 0.000009839 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.63D-07 DEPred=-2.44D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.13D-02 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00273 0.00431 0.00576 0.00726 Eigenvalues --- 0.00982 0.01086 0.01332 0.01582 0.01730 Eigenvalues --- 0.01766 0.01794 0.01856 0.02010 0.02108 Eigenvalues --- 0.02118 0.02177 0.02187 0.02196 0.02220 Eigenvalues --- 0.02226 0.02235 0.02238 0.02255 0.02260 Eigenvalues --- 0.02285 0.02292 0.02315 0.02315 0.02330 Eigenvalues --- 0.02352 0.02435 0.02465 0.02536 0.02577 Eigenvalues --- 0.03061 0.03371 0.03981 0.04914 0.05049 Eigenvalues --- 0.05534 0.05677 0.05745 0.05897 0.06081 Eigenvalues --- 0.06764 0.07153 0.08115 0.09329 0.12851 Eigenvalues --- 0.15422 0.15964 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16016 0.16033 0.16086 0.16516 0.16892 Eigenvalues --- 0.18190 0.18837 0.19614 0.22046 0.22431 Eigenvalues --- 0.22541 0.22791 0.23161 0.23730 0.24038 Eigenvalues --- 0.24327 0.24614 0.24737 0.24974 0.25027 Eigenvalues --- 0.25057 0.25237 0.25437 0.25649 0.27133 Eigenvalues --- 0.27739 0.28290 0.29132 0.29630 0.30983 Eigenvalues --- 0.31477 0.32649 0.33842 0.34535 0.34934 Eigenvalues --- 0.34974 0.35024 0.35177 0.35306 0.35872 Eigenvalues --- 0.35934 0.35936 0.35978 0.36023 0.36056 Eigenvalues --- 0.36150 0.36331 0.36351 0.36476 0.36502 Eigenvalues --- 0.37625 0.40994 0.41441 0.42154 0.42909 Eigenvalues --- 0.43500 0.45103 0.46056 0.46432 0.46905 Eigenvalues --- 0.47302 0.47909 0.48053 0.48151 0.48405 Eigenvalues --- 0.48823 0.49463 0.50102 0.51449 0.53326 Eigenvalues --- 0.53441 0.54634 0.55822 0.57274 0.61325 Eigenvalues --- 0.64515 0.65786 1.28918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.97431832D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.99236 0.52030 -0.39263 -0.43560 0.36010 RFO-DIIS coefs: -0.00858 -0.03595 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00130480 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29456 -0.00004 -0.00007 -0.00009 -0.00017 3.29439 R2 3.23196 0.00002 -0.00006 0.00008 0.00002 3.23199 R3 2.55493 -0.00001 -0.00001 -0.00001 -0.00002 2.55491 R4 2.53265 0.00000 0.00006 -0.00003 0.00003 2.53268 R5 2.65769 0.00002 0.00002 0.00004 0.00006 2.65775 R6 1.83608 0.00000 -0.00000 0.00001 0.00001 1.83608 R7 2.55143 0.00004 0.00001 0.00005 0.00006 2.55148 R8 2.73094 -0.00001 0.00005 -0.00004 0.00001 2.73095 R9 2.53009 -0.00001 -0.00004 0.00001 -0.00003 2.53006 R10 2.44763 0.00000 0.00004 -0.00002 0.00001 2.44764 R11 2.59998 -0.00004 0.00003 -0.00009 -0.00006 2.59993 R12 2.49499 0.00000 -0.00002 0.00003 0.00001 2.49500 R13 2.49651 -0.00000 0.00003 -0.00002 0.00001 2.49651 R14 2.55518 -0.00002 0.00001 -0.00006 -0.00004 2.55514 R15 2.19129 -0.00003 0.00000 -0.00002 -0.00002 2.19126 R16 2.93577 -0.00001 -0.00007 -0.00002 -0.00009 2.93568 R17 2.91665 0.00001 0.00002 -0.00001 0.00001 2.91667 R18 2.88448 0.00001 -0.00002 -0.00000 -0.00002 2.88446 R19 2.88368 0.00002 -0.00003 0.00006 0.00003 2.88370 R20 2.83485 0.00001 -0.00000 0.00001 0.00000 2.83485 R21 2.06056 0.00001 -0.00001 0.00005 0.00003 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00001 0.00001 2.05128 R24 2.62670 0.00004 0.00002 0.00002 0.00005 2.62674 R25 2.63100 -0.00004 -0.00001 -0.00006 -0.00007 2.63092 R26 2.05413 -0.00000 0.00001 -0.00001 -0.00000 2.05413 R27 2.05730 0.00000 0.00002 -0.00000 0.00002 2.05732 R28 2.05688 -0.00000 0.00001 -0.00001 0.00000 2.05688 R29 2.60852 -0.00001 0.00003 -0.00003 0.00000 2.60852 R30 2.62318 0.00002 0.00000 0.00004 0.00004 2.62322 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58618 0.00001 0.00001 0.00003 0.00004 2.58622 R33 2.77121 0.00001 -0.00001 0.00003 0.00001 2.77123 R34 2.61396 0.00001 -0.00004 0.00004 -0.00000 2.61396 R35 2.03880 -0.00000 -0.00001 0.00000 -0.00001 2.03879 R36 2.61185 -0.00003 -0.00000 -0.00004 -0.00004 2.61180 R37 2.04014 -0.00000 -0.00001 -0.00000 -0.00001 2.04013 R38 2.03544 0.00000 0.00000 0.00001 0.00001 2.03545 R39 2.03390 -0.00000 -0.00000 -0.00001 -0.00002 2.03388 R40 2.64392 -0.00001 0.00001 -0.00001 -0.00000 2.64391 R41 2.64320 -0.00000 -0.00003 -0.00001 -0.00004 2.64317 R42 2.03534 0.00000 0.00000 0.00001 0.00001 2.03535 R43 2.61000 -0.00001 0.00001 -0.00003 -0.00002 2.60998 R44 2.04207 0.00001 0.00000 0.00002 0.00002 2.04209 R45 2.61162 -0.00000 0.00002 -0.00001 0.00002 2.61164 R46 2.04013 0.00000 0.00000 0.00001 0.00001 2.04015 R47 2.64374 0.00000 -0.00002 0.00000 -0.00002 2.64372 R48 2.04130 0.00001 -0.00001 0.00001 0.00001 2.04131 R49 2.64144 -0.00001 -0.00001 -0.00002 -0.00003 2.64142 R50 2.04156 0.00001 -0.00001 0.00002 0.00001 2.04157 R51 2.69603 0.00001 0.00002 0.00002 0.00004 2.69607 A1 1.56022 0.00001 0.00002 0.00000 0.00002 1.56024 A2 1.86447 0.00000 -0.00001 0.00005 0.00005 1.86452 A3 2.09299 0.00001 -0.00002 0.00007 0.00005 2.09303 A4 1.91283 -0.00000 0.00003 -0.00005 -0.00002 1.91281 A5 2.26859 -0.00001 -0.00001 -0.00006 -0.00007 2.26852 A6 1.95338 0.00001 -0.00002 0.00000 -0.00002 1.95336 A7 1.79041 0.00000 -0.00003 0.00005 0.00002 1.79043 A8 1.79159 0.00004 -0.00002 0.00008 0.00006 1.79165 A9 1.87199 0.00001 -0.00001 0.00007 0.00005 1.87204 A10 1.89703 0.00000 -0.00007 0.00005 -0.00002 1.89701 A11 1.92952 -0.00002 -0.00010 0.00002 -0.00008 1.92944 A12 1.92148 -0.00002 -0.00001 -0.00004 -0.00004 1.92143 A13 1.91198 0.00002 0.00006 0.00002 0.00009 1.91207 A14 1.93094 0.00000 0.00012 -0.00012 -0.00000 1.93094 A15 1.93900 -0.00000 0.00003 -0.00002 0.00001 1.93900 A16 1.94813 -0.00000 0.00005 -0.00001 0.00004 1.94817 A17 1.85384 0.00001 -0.00002 0.00008 0.00006 1.85390 A18 1.92358 0.00001 0.00005 0.00001 0.00006 1.92364 A19 1.91285 -0.00000 -0.00002 -0.00001 -0.00003 1.91282 A20 1.88419 -0.00001 -0.00010 -0.00005 -0.00015 1.88404 A21 1.92836 0.00001 0.00002 0.00001 0.00002 1.92838 A22 1.90163 -0.00000 -0.00003 0.00006 0.00003 1.90166 A23 1.88102 0.00000 -0.00001 -0.00000 -0.00001 1.88100 A24 1.89117 -0.00000 -0.00007 -0.00001 -0.00008 1.89109 A25 1.95436 -0.00001 0.00009 -0.00012 -0.00002 1.95434 A26 1.90672 0.00001 -0.00000 0.00007 0.00007 1.90678 A27 2.13825 0.00002 0.00003 -0.00004 -0.00001 2.13825 A28 2.11117 -0.00003 -0.00002 -0.00000 -0.00002 2.11115 A29 2.03377 0.00001 -0.00001 0.00004 0.00003 2.03379 A30 1.91715 -0.00001 0.00002 -0.00006 -0.00005 1.91710 A31 1.93005 -0.00000 0.00002 -0.00004 -0.00001 1.93004 A32 1.92162 0.00001 0.00001 0.00005 0.00006 1.92168 A33 1.90161 0.00000 -0.00004 0.00001 -0.00003 1.90158 A34 1.89796 0.00000 0.00000 0.00004 0.00004 1.89800 A35 1.89491 -0.00000 -0.00001 0.00001 0.00000 1.89491 A36 1.98682 0.00000 0.00001 0.00003 0.00004 1.98686 A37 2.11726 -0.00002 -0.00012 -0.00003 -0.00015 2.11710 A38 2.17909 0.00002 0.00011 0.00000 0.00012 2.17921 A39 2.07527 0.00002 0.00002 -0.00000 0.00001 2.07528 A40 2.04809 -0.00000 -0.00004 0.00006 0.00002 2.04811 A41 2.15980 -0.00002 0.00002 -0.00005 -0.00003 2.15976 A42 2.12924 0.00000 -0.00000 -0.00000 -0.00000 2.12924 A43 2.05998 -0.00001 0.00005 -0.00005 -0.00000 2.05997 A44 2.09395 0.00000 -0.00005 0.00005 0.00000 2.09395 A45 2.00001 0.00001 -0.00002 0.00003 0.00001 2.00002 A46 2.07566 -0.00002 0.00004 -0.00009 -0.00005 2.07560 A47 2.20752 0.00001 -0.00002 0.00006 0.00004 2.20756 A48 2.04394 0.00001 -0.00003 0.00003 -0.00000 2.04394 A49 2.11346 -0.00000 -0.00002 -0.00000 -0.00002 2.11344 A50 2.12578 -0.00000 0.00005 -0.00003 0.00002 2.12580 A51 2.06686 -0.00000 -0.00000 -0.00001 -0.00001 2.06685 A52 2.12229 0.00000 -0.00001 0.00003 0.00002 2.12231 A53 2.09403 -0.00000 0.00001 -0.00002 -0.00001 2.09403 A54 1.92598 -0.00002 -0.00001 -0.00001 -0.00001 1.92597 A55 2.14120 0.00002 0.00002 0.00008 0.00010 2.14130 A56 2.21598 -0.00001 -0.00001 -0.00007 -0.00009 2.21589 A57 1.92432 -0.00002 0.00001 -0.00006 -0.00005 1.92427 A58 2.10737 0.00002 -0.00004 0.00009 0.00004 2.10741 A59 2.25150 0.00000 0.00003 -0.00002 0.00001 2.25150 A60 2.06732 -0.00001 0.00001 -0.00003 -0.00002 2.06730 A61 2.08311 0.00000 -0.00004 0.00003 -0.00000 2.08310 A62 2.13276 0.00000 0.00003 -0.00001 0.00002 2.13278 A63 2.12403 0.00001 -0.00001 0.00005 0.00005 2.12407 A64 2.08445 -0.00001 0.00005 -0.00008 -0.00003 2.08443 A65 2.07470 0.00000 -0.00005 0.00003 -0.00002 2.07468 A66 2.00375 -0.00002 0.00003 -0.00007 -0.00004 2.00370 A67 2.12318 0.00001 0.00001 0.00002 0.00002 2.12320 A68 2.15625 0.00001 -0.00003 0.00005 0.00002 2.15627 A69 2.10855 -0.00000 0.00002 -0.00001 0.00001 2.10856 A70 2.09966 -0.00000 0.00003 -0.00001 0.00002 2.09968 A71 2.07496 0.00000 -0.00005 0.00001 -0.00003 2.07493 A72 2.10905 -0.00001 0.00004 -0.00005 -0.00001 2.10903 A73 2.07364 -0.00000 0.00002 -0.00004 -0.00002 2.07362 A74 2.10050 0.00001 -0.00006 0.00010 0.00003 2.10053 A75 2.09040 0.00001 0.00001 0.00002 0.00003 2.09043 A76 2.09976 0.00000 -0.00003 0.00003 0.00001 2.09977 A77 2.09302 -0.00001 0.00001 -0.00005 -0.00004 2.09298 A78 2.08985 0.00001 -0.00001 0.00006 0.00005 2.08990 A79 2.10077 -0.00000 -0.00001 -0.00001 -0.00002 2.10075 A80 2.09256 -0.00001 0.00002 -0.00005 -0.00003 2.09253 A81 2.09382 -0.00001 -0.00002 -0.00005 -0.00006 2.09376 A82 2.09411 0.00001 0.00002 0.00003 0.00005 2.09416 A83 2.09526 -0.00000 -0.00000 0.00001 0.00001 2.09527 A84 3.14188 -0.00001 -0.00018 0.00007 -0.00011 3.14177 A85 3.14234 -0.00002 -0.00017 -0.00054 -0.00071 3.14163 D1 0.00565 0.00000 0.00005 -0.00017 -0.00012 0.00553 D2 -3.13057 0.00000 0.00004 -0.00006 -0.00002 -3.13059 D3 -0.00503 0.00000 -0.00002 0.00017 0.00015 -0.00488 D4 3.13773 -0.00000 0.00012 0.00001 0.00012 3.13785 D5 -2.88988 0.00001 0.00011 0.00013 0.00024 -2.88965 D6 -0.81289 -0.00000 0.00005 0.00016 0.00021 -0.81268 D7 1.30965 -0.00001 0.00010 0.00005 0.00015 1.30979 D8 3.02780 -0.00001 -0.00003 -0.00047 -0.00050 3.02731 D9 0.01442 -0.00000 -0.00000 -0.00013 -0.00013 0.01429 D10 -1.01153 0.00000 -0.00010 0.00015 0.00005 -1.01148 D11 1.06424 0.00000 -0.00019 0.00018 -0.00001 1.06423 D12 3.13127 0.00001 -0.00022 0.00030 0.00008 3.13134 D13 1.97222 -0.00000 -0.00013 -0.00026 -0.00039 1.97183 D14 -2.23520 -0.00001 -0.00022 -0.00023 -0.00045 -2.23565 D15 -0.16817 -0.00000 -0.00025 -0.00012 -0.00037 -0.16854 D16 -0.02076 0.00001 -0.00001 0.00018 0.00016 -0.02060 D17 3.12707 0.00000 0.00003 0.00004 0.00006 3.12713 D18 -3.01723 0.00001 0.00002 0.00055 0.00057 -3.01666 D19 0.13060 0.00001 0.00006 0.00041 0.00047 0.13107 D20 -0.00455 -0.00000 -0.00006 0.00011 0.00005 -0.00450 D21 3.13145 -0.00000 -0.00005 -0.00000 -0.00005 3.13140 D22 0.00053 0.00000 0.00004 0.00003 0.00007 0.00060 D23 -3.13907 0.00000 -0.00008 -0.00002 -0.00011 -3.13917 D24 -0.00383 0.00000 0.00002 0.00004 0.00006 -0.00377 D25 3.13257 0.00000 0.00000 0.00001 0.00001 3.13257 D26 0.01700 -0.00000 0.00002 -0.00014 -0.00012 0.01689 D27 -3.13116 -0.00000 -0.00002 0.00001 -0.00001 -3.13117 D28 -0.00808 0.00000 -0.00003 0.00006 0.00004 -0.00804 D29 3.13883 0.00000 -0.00001 0.00009 0.00009 3.13891 D30 -0.92599 0.00000 0.00044 0.00004 0.00048 -0.92551 D31 1.22868 0.00001 0.00057 0.00002 0.00059 1.22927 D32 -3.00501 0.00000 0.00046 0.00001 0.00047 -3.00453 D33 -2.98716 0.00000 0.00054 -0.00004 0.00050 -2.98666 D34 -0.83250 0.00001 0.00066 -0.00005 0.00061 -0.83189 D35 1.21700 0.00000 0.00056 -0.00007 0.00049 1.21749 D36 1.16888 -0.00000 0.00035 0.00012 0.00047 1.16935 D37 -2.95964 0.00000 0.00047 0.00011 0.00058 -2.95906 D38 -0.91014 -0.00000 0.00037 0.00010 0.00046 -0.90967 D39 1.28836 -0.00001 -0.00009 -0.00011 -0.00020 1.28816 D40 -0.79376 -0.00001 -0.00002 -0.00018 -0.00020 -0.79395 D41 -2.89790 -0.00001 -0.00003 -0.00018 -0.00021 -2.89812 D42 -2.94916 -0.00001 -0.00015 -0.00002 -0.00017 -2.94933 D43 1.25191 -0.00001 -0.00008 -0.00009 -0.00017 1.25175 D44 -0.85224 -0.00000 -0.00009 -0.00009 -0.00018 -0.85242 D45 -0.83331 0.00001 0.00000 -0.00009 -0.00009 -0.83340 D46 -2.91543 0.00001 0.00007 -0.00016 -0.00009 -2.91551 D47 1.26361 0.00001 0.00006 -0.00017 -0.00011 1.26351 D48 -3.03995 0.00001 -0.00010 0.00025 0.00015 -3.03979 D49 0.10150 0.00000 -0.00015 0.00022 0.00007 0.10156 D50 1.18391 -0.00000 -0.00006 0.00014 0.00008 1.18399 D51 -1.95784 -0.00001 -0.00011 0.00010 -0.00001 -1.95784 D52 -0.93755 0.00000 -0.00017 0.00025 0.00008 -0.93747 D53 2.20389 0.00000 -0.00022 0.00021 -0.00001 2.20388 D54 1.12609 -0.00000 0.00002 0.00008 0.00010 1.12619 D55 -0.97341 -0.00000 0.00004 0.00014 0.00018 -0.97323 D56 -3.06745 -0.00000 0.00004 0.00012 0.00015 -3.06730 D57 -1.04257 -0.00000 -0.00010 0.00011 0.00000 -1.04257 D58 3.14112 -0.00000 -0.00008 0.00016 0.00008 3.14120 D59 1.04708 -0.00000 -0.00009 0.00014 0.00005 1.04714 D60 -3.11380 0.00000 0.00000 0.00016 0.00016 -3.11364 D61 1.06989 0.00001 0.00002 0.00022 0.00024 1.07013 D62 -1.02415 0.00000 0.00002 0.00020 0.00021 -1.02394 D63 1.84432 0.00000 0.00083 -0.00013 0.00070 1.84502 D64 -1.29128 0.00000 0.00082 -0.00001 0.00081 -1.29047 D65 -2.27549 0.00000 0.00094 -0.00016 0.00078 -2.27471 D66 0.87210 0.00000 0.00093 -0.00004 0.00089 0.87299 D67 -0.18679 -0.00000 0.00088 -0.00019 0.00069 -0.18610 D68 2.96079 -0.00000 0.00087 -0.00007 0.00080 2.96159 D69 0.00570 0.00000 -0.00001 -0.00007 -0.00008 0.00561 D70 3.13888 -0.00000 -0.00002 -0.00005 -0.00007 3.13880 D71 -3.13575 0.00000 0.00004 -0.00004 -0.00000 -3.13575 D72 -0.00257 0.00000 0.00003 -0.00002 0.00001 -0.00256 D73 -3.14063 0.00000 0.00004 0.00002 0.00006 -3.14057 D74 0.00743 0.00000 0.00006 0.00002 0.00008 0.00752 D75 0.00082 -0.00000 -0.00001 -0.00001 -0.00002 0.00080 D76 -3.13430 -0.00000 0.00001 -0.00001 -0.00000 -3.13430 D77 3.13582 -0.00000 -0.00003 0.00004 0.00000 3.13582 D78 -0.00296 -0.00000 -0.00002 0.00003 0.00001 -0.00295 D79 0.00252 0.00000 -0.00003 0.00002 -0.00001 0.00251 D80 -3.13626 0.00000 -0.00002 0.00001 -0.00000 -3.13626 D81 0.00082 0.00000 -0.00001 0.00004 0.00003 0.00086 D82 -3.14056 -0.00000 0.00001 -0.00004 -0.00003 -3.14059 D83 3.13582 0.00000 -0.00003 0.00004 0.00001 3.13583 D84 -0.00556 -0.00000 -0.00000 -0.00005 -0.00005 -0.00562 D85 0.00371 -0.00000 -0.00000 -0.00015 -0.00016 0.00355 D86 -3.13917 0.00000 -0.00016 0.00003 -0.00013 -3.13930 D87 -3.14006 -0.00000 0.00013 -0.00010 0.00003 -3.14002 D88 0.00025 0.00000 -0.00002 0.00009 0.00007 0.00031 D89 -3.06690 -0.00000 -0.00173 0.00001 -0.00172 -3.06862 D90 0.07435 -0.00000 -0.00171 -0.00001 -0.00172 0.07263 D91 0.07696 -0.00000 -0.00187 -0.00005 -0.00192 0.07503 D92 -3.06498 -0.00000 -0.00185 -0.00007 -0.00192 -3.06691 D93 -3.14134 0.00000 0.00001 0.00000 0.00002 -3.14133 D94 -0.00070 -0.00000 0.00001 0.00001 0.00002 -0.00068 D95 -0.00259 0.00000 0.00000 0.00001 0.00001 -0.00258 D96 3.13806 -0.00000 -0.00000 0.00002 0.00001 3.13807 D97 3.13974 -0.00000 0.00000 -0.00003 -0.00003 3.13971 D98 -0.00089 -0.00000 0.00001 -0.00004 -0.00003 -0.00093 D99 -0.00205 0.00000 -0.00002 0.00006 0.00004 -0.00202 D100 3.14049 0.00000 -0.00001 0.00004 0.00003 3.14053 D101 -3.13947 0.00000 -0.00010 0.00002 -0.00008 -3.13955 D102 0.00774 0.00000 -0.00021 0.00002 -0.00019 0.00754 D103 0.00247 -0.00000 -0.00012 0.00004 -0.00008 0.00239 D104 -3.13351 -0.00000 -0.00023 0.00004 -0.00019 -3.13370 D105 3.14034 -0.00000 0.00007 -0.00001 0.00006 3.14040 D106 0.00041 -0.00000 0.00008 -0.00004 0.00004 0.00044 D107 -0.00159 0.00000 0.00009 -0.00003 0.00006 -0.00153 D108 -3.14152 -0.00000 0.00010 -0.00006 0.00004 -3.14149 D109 -0.00179 -0.00000 0.00006 -0.00003 0.00004 -0.00175 D110 -3.14036 -0.00000 -0.00001 -0.00001 -0.00001 -3.14037 D111 3.13427 0.00000 0.00017 -0.00003 0.00015 3.13442 D112 -0.00430 0.00000 0.00010 -0.00001 0.00010 -0.00421 D113 0.00005 0.00000 -0.00001 0.00001 -0.00000 0.00005 D114 -3.14092 0.00000 -0.00002 -0.00000 -0.00003 -3.14095 D115 3.13995 0.00000 -0.00002 0.00004 0.00003 3.13998 D116 -0.00102 0.00000 -0.00003 0.00003 0.00000 -0.00102 D117 0.00020 0.00000 0.00002 0.00000 0.00003 0.00023 D118 -3.13992 0.00000 -0.00002 0.00004 0.00002 -3.13990 D119 3.13879 0.00000 0.00009 -0.00002 0.00007 3.13886 D120 -0.00133 0.00000 0.00005 0.00003 0.00007 -0.00126 D121 0.00066 -0.00000 -0.00005 0.00000 -0.00004 0.00062 D122 3.14078 -0.00000 -0.00000 -0.00004 -0.00004 3.14074 D123 -3.14155 -0.00000 -0.00003 0.00001 -0.00002 -3.14157 D124 -0.00143 -0.00000 0.00001 -0.00003 -0.00002 -0.00144 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.006204 0.000006 NO RMS Displacement 0.001305 0.000004 NO Predicted change in Energy=-8.363333D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746777 -1.564261 2.600182 2 9 0 -3.557769 -0.954419 1.729927 3 9 0 -6.922887 -0.957645 -1.513346 4 8 0 -0.782506 0.322801 -1.210112 5 7 0 -2.190703 1.985941 0.815288 6 7 0 1.565079 -1.041304 0.233984 7 7 0 -1.982849 2.729119 -0.292634 8 7 0 -3.805983 3.455244 0.811069 9 7 0 8.666535 0.761689 -1.745888 10 6 0 -1.503899 -0.181605 -0.113218 11 6 0 -0.863082 -1.542998 0.273195 12 6 0 -1.381012 0.814117 1.059652 13 6 0 -2.968424 -0.394167 -0.487179 14 6 0 -0.774672 -2.471059 -0.934915 15 6 0 0.493390 -1.360937 0.887403 16 6 0 -3.929612 -0.772784 0.442822 17 6 0 -3.406775 -0.213969 -1.796251 18 6 0 2.658327 -0.932574 1.062158 19 6 0 -5.260525 -0.968845 0.133543 20 6 0 -4.733436 -0.400200 -2.159900 21 6 0 -3.286080 2.422165 1.449620 22 6 0 2.399074 -1.179734 2.383021 23 6 0 -5.636846 -0.774844 -1.183317 24 6 0 3.955633 -0.572901 0.480640 25 6 0 -2.976580 3.597237 -0.247307 26 6 0 5.121244 -0.530329 1.253310 27 6 0 4.036395 -0.263782 -0.881085 28 6 0 6.333224 -0.186814 0.687049 29 6 0 5.243664 0.080359 -1.459056 30 6 0 6.400784 0.121028 -0.675984 31 6 0 7.650722 0.474449 -1.266084 32 1 0 -1.516479 -1.984355 1.026379 33 1 0 -0.338717 1.116035 1.145118 34 1 0 -1.705260 0.377313 1.998987 35 1 0 -0.101819 -2.048193 -1.676544 36 1 0 -1.756390 -2.607700 -1.385247 37 1 0 -0.393827 -3.444602 -0.631752 38 1 0 -1.026512 1.258893 -1.300805 39 1 0 -2.678884 0.073557 -2.539951 40 1 0 -5.971840 -1.258216 0.891357 41 1 0 -5.066212 -0.259565 -3.177248 42 1 0 -3.653458 1.968630 2.354889 43 1 0 3.073814 -1.158371 3.221268 44 1 0 -3.098566 4.356525 -1.001401 45 1 0 5.086710 -0.771926 2.306015 46 1 0 3.136346 -0.296844 -1.476359 47 1 0 7.228344 -0.157618 1.291013 48 1 0 5.297139 0.318275 -2.511526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433776 0.000000 3 F 8.724268 4.673633 0.000000 4 O 4.518634 4.239954 6.279791 0.000000 5 N 4.941515 3.369148 6.039934 2.975114 0.000000 6 N 2.557732 5.337506 8.666356 3.075281 4.858809 7 N 5.852552 4.487715 6.283816 2.841296 1.350188 8 N 7.008851 4.511213 5.881461 4.799875 2.183575 9 N 9.328501 12.824193 15.685670 9.474389 11.222211 10 C 3.786796 2.865799 5.650489 1.406418 2.456029 11 C 2.829659 3.119268 6.344730 2.384931 3.809180 12 C 3.543643 2.883620 6.361748 2.398214 1.445159 13 C 4.970275 2.361519 4.124113 2.411413 2.822443 14 C 3.953985 4.140919 6.358110 2.807392 4.993316 15 C 1.743318 4.157764 7.805601 2.976988 4.290822 16 C 5.210495 1.351998 3.580567 3.719782 3.282241 17 C 6.197089 3.606244 3.605015 2.741983 3.624716 18 C 2.533490 6.251900 9.921367 4.310280 5.664960 19 C 6.521235 2.334101 2.340046 4.850404 4.315014 20 C 7.351609 4.101232 2.349994 4.127309 4.583766 21 C 5.786132 3.399075 5.781751 4.213002 1.338850 22 C 1.710294 5.996773 10.105936 5.028983 5.791833 23 C 7.462485 3.583545 1.340238 4.976963 4.846881 24 C 3.971400 7.626106 11.066445 5.109881 6.666116 25 C 6.972277 4.996480 6.158177 4.057448 2.083983 26 C 4.692445 8.702430 12.365196 6.453723 7.745194 27 C 4.963069 8.060130 10.999412 4.865608 6.834887 28 C 6.063483 9.975398 13.459583 7.381906 8.797422 29 C 6.277275 9.418366 12.210871 6.036180 8.004604 30 C 6.748426 10.301348 13.393465 7.205946 8.917142 31 C 8.171218 11.689654 14.645890 8.434776 10.172038 32 H 2.788488 2.392198 6.060823 3.295994 4.032665 33 H 3.237205 3.871832 7.397221 2.524536 2.072528 34 H 3.184907 2.297323 6.429792 3.339576 2.055355 35 H 4.386878 4.974332 6.909624 2.510479 5.181400 36 H 4.820607 3.960128 5.425106 3.093049 5.111997 37 H 3.909227 4.667877 7.042073 3.831304 5.900295 38 H 5.131516 4.526737 6.302813 0.971613 2.522259 39 H 6.390506 4.478954 4.486519 2.329559 3.892706 40 H 6.939277 2.573564 2.603350 5.817644 4.982705 41 H 8.298902 5.180597 2.589040 4.749622 5.408437 42 H 5.648323 2.990644 5.849401 4.864192 2.123753 43 H 2.442456 6.800264 11.063041 6.058234 6.587152 44 H 7.925514 5.989754 6.567185 4.656031 3.121577 45 H 4.421464 8.665576 12.603667 6.928872 7.923941 46 H 4.892297 7.451433 10.080981 3.976461 6.232190 47 H 6.760420 10.824407 14.448592 8.405959 9.671587 48 H 7.097838 9.900458 12.326937 6.217377 8.361613 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028534 2.251497 0.000000 9 N 7.589555 10.926669 13.013723 0.000000 10 C 3.205973 2.955318 4.402337 10.343749 0.000000 11 C 2.479758 4.452530 5.825153 10.010088 1.553496 12 C 3.578235 2.420355 3.594139 10.432018 1.543434 13 C 4.635894 3.280873 4.147882 11.759788 1.526388 14 C 2.980765 5.377181 6.881743 10.012228 2.539401 15 C 1.295237 4.924714 6.456473 8.845341 2.526110 16 C 5.505211 4.073587 4.245835 12.876645 2.557881 17 C 5.433753 3.598638 4.518917 12.112772 2.540587 18 C 1.375822 6.064980 7.816861 6.845013 4.389715 19 C 6.826728 4.959812 4.706092 14.159450 3.846151 20 C 6.768530 4.565639 4.954925 13.456620 3.829700 21 C 6.083349 2.197289 1.321097 12.483327 3.521115 22 C 2.309344 6.452868 7.902961 7.752295 4.739269 23 C 7.344894 5.140308 5.022278 14.396670 4.310254 24 C 2.448467 6.838630 8.750876 5.378768 5.505659 25 C 6.509560 1.320297 1.352122 12.076762 4.057883 26 C 3.734491 7.967564 9.786509 4.820124 6.773590 27 C 2.820518 6.747965 8.842932 4.820547 5.593857 28 C 4.865246 8.866764 10.774205 3.501882 7.877877 29 C 4.201964 7.784533 9.921665 3.501789 6.885457 30 C 5.055996 8.788310 10.840038 2.586266 7.930467 31 C 6.448469 9.941671 12.018977 1.159567 9.250221 32 H 3.318620 4.916720 5.905711 10.905045 2.132779 33 H 3.018066 2.715205 4.195881 9.464568 2.150565 34 H 3.977792 3.295387 3.911246 11.033856 2.194162 35 H 2.728094 5.317537 7.084976 9.207837 2.809621 36 H 4.013435 5.452222 6.766382 10.959936 2.750953 37 H 3.219107 6.383951 7.831502 10.051086 3.485439 38 H 3.789832 2.023007 4.124250 9.715990 1.926992 39 H 5.191229 3.547804 4.892392 11.393972 2.708271 40 H 7.568642 5.763049 5.187879 15.010566 4.704334 41 H 7.498109 5.173042 5.594163 13.844857 4.699407 42 H 6.386789 3.221593 2.148643 13.040526 3.916078 43 H 3.348709 7.282165 8.627057 7.722552 5.747028 44 H 7.239635 2.096574 2.144247 12.324557 4.891468 45 H 4.094846 8.305959 9.959108 5.620057 7.045374 46 H 2.438929 6.063317 8.216229 5.637032 4.837697 47 H 5.828446 9.781987 11.620650 3.483717 8.844463 48 H 4.828515 7.983350 10.185630 3.483625 7.228823 11 12 13 14 15 11 C 0.000000 12 C 2.538259 0.000000 13 C 2.516038 2.524384 0.000000 14 C 1.525989 3.890800 3.053931 0.000000 15 C 1.500138 2.876441 3.848153 2.482175 0.000000 16 C 3.166324 3.064980 1.390013 3.838743 4.484030 17 C 3.538262 3.649227 1.392225 3.572719 4.871224 18 C 3.659973 4.400818 5.860943 4.259192 2.213817 19 C 4.436966 4.368897 2.443211 4.849859 5.816321 20 C 4.712280 4.804043 2.431728 4.632587 6.126074 21 C 4.793476 2.523327 3.432757 5.994733 5.377020 22 C 3.901921 4.473901 6.137198 4.769578 2.429267 23 C 5.049783 5.066343 2.783882 5.155540 6.497013 24 C 4.919770 5.544263 6.993653 5.289857 3.574015 25 C 5.582097 3.464063 3.998614 6.491950 6.157252 26 C 6.148030 6.642617 8.275902 6.581533 4.716018 27 C 5.193614 5.854624 7.017097 5.293518 4.109036 28 C 7.334666 7.787819 9.377764 7.640073 5.960064 29 C 6.551971 7.125210 8.283001 6.557807 5.490747 30 C 7.512234 8.003071 9.385261 7.633683 6.287901 31 C 8.883936 9.332557 10.683044 8.931570 7.696333 32 H 1.090418 2.801946 2.632052 2.152634 2.108919 33 H 2.847045 1.088502 3.443902 4.169393 2.625684 34 H 2.715735 1.085489 2.893404 4.193686 3.015161 35 H 2.153190 4.161241 3.516791 1.086996 2.720371 36 H 2.163797 4.222235 2.678671 1.088688 3.432326 37 H 2.157598 4.687437 3.994321 1.088456 2.727021 38 H 3.217884 2.428014 2.676867 3.756307 3.736558 39 H 3.718088 3.897440 2.125199 3.560511 4.885474 40 H 5.153895 5.039702 3.415765 5.640640 6.466048 41 H 5.587402 5.717063 3.413987 5.323165 6.974495 42 H 4.944814 2.859118 3.758914 6.230655 5.516873 43 H 4.933378 5.329987 7.130584 5.814451 3.485189 44 H 6.436331 4.443713 4.780213 7.212545 7.011355 45 H 6.334582 6.774982 8.534039 6.909882 4.843344 46 H 4.539742 5.298311 6.185156 4.507375 3.702010 47 H 8.272026 8.667110 10.353357 8.622936 6.853501 48 H 7.011942 7.589260 8.539618 6.865346 6.119516 16 17 18 19 20 16 C 0.000000 17 C 2.366237 0.000000 18 C 6.618917 6.743320 0.000000 19 C 1.380371 2.780348 7.973197 0.000000 20 C 2.749384 1.388147 8.081043 2.420963 0.000000 21 C 3.411082 4.183234 6.836694 4.138773 4.805124 22 C 6.631911 7.218510 1.368568 7.985868 8.492261 23 C 2.357748 2.379808 8.595169 1.383248 1.382107 24 C 7.887869 7.714799 1.466469 9.231188 9.083073 25 C 4.525664 4.136373 7.347521 5.119625 4.766976 26 C 9.090306 9.062395 2.502858 10.451186 10.429844 27 C 8.091297 7.499386 2.474378 9.378663 8.863629 28 C 10.282451 10.051621 3.768518 11.633269 11.428981 29 C 9.407125 8.662010 3.750536 10.675917 10.013224 30 C 10.429176 9.877015 4.258779 11.740072 11.244756 31 C 11.772004 11.091584 5.685458 13.066842 12.447140 32 H 2.762544 3.830760 4.305407 3.980741 4.796950 33 H 4.117692 4.453486 3.631248 5.440056 5.704005 34 H 2.948239 4.201023 4.651274 4.234611 5.202953 35 H 4.557454 3.781725 4.045183 5.572581 4.939777 36 H 3.381071 2.936433 5.318418 4.155903 3.786284 37 H 4.560164 4.568468 4.300612 5.513602 5.516868 38 H 3.949169 2.842611 4.895320 4.994701 4.151135 39 H 3.343284 1.079623 6.517155 3.859928 2.142445 40 H 2.146514 3.859177 8.637998 1.078882 3.402940 41 H 3.828859 2.159390 8.837082 3.391486 1.079591 42 H 3.353747 4.696441 7.065888 4.018184 5.211625 43 H 7.544297 8.250177 2.210287 8.889948 9.512358 44 H 5.393165 4.649322 8.085460 5.858475 5.161526 45 H 9.206821 9.448767 2.733136 10.574672 10.794344 46 H 7.337407 6.551460 2.660211 8.576177 7.900087 47 H 11.207045 11.074301 4.640904 12.568599 12.451981 48 H 9.749437 8.749458 4.615103 10.959806 10.062420 21 22 23 24 25 21 C 0.000000 22 C 6.794548 0.000000 23 C 4.762281 8.801063 0.000000 24 C 7.896313 2.531833 9.737823 0.000000 25 C 2.087138 7.657397 5.202713 8.122532 0.000000 26 C 8.912847 3.017976 11.033287 1.399099 9.212133 27 C 8.140340 3.764860 9.691446 1.398703 8.030626 28 C 9.995963 4.397698 12.129576 2.417561 10.092794 29 C 9.311336 4.943793 10.917550 2.418304 9.022703 30 C 10.180803 5.202227 12.081577 2.792503 10.010132 31 C 11.436008 6.605459 13.346424 4.219202 11.123365 32 H 4.767393 4.221309 4.829399 5.677504 5.908327 33 H 3.238154 3.781330 6.088284 4.662133 3.879888 34 H 2.642388 4.406522 5.187667 5.937508 4.126742 35 H 6.316370 4.846520 5.700984 4.826267 6.494448 36 H 5.972935 5.788507 4.296286 6.344222 6.425341 37 H 6.864124 4.692417 5.909406 5.329342 7.510386 38 H 3.744821 5.590359 5.040344 5.599177 3.221875 39 H 4.669188 7.182760 3.363001 7.318381 4.214399 40 H 4.590226 8.503142 2.156419 9.959572 5.817522 41 H 5.636351 9.353812 2.137031 9.740226 5.275039 42 H 1.077114 6.822472 4.896874 8.238353 3.143557 43 H 7.510474 1.076285 9.768472 2.937929 8.441213 44 H 3.128004 8.504617 5.727731 8.732549 1.077059 45 H 9.002180 2.719490 11.276972 2.156604 9.519752 46 H 7.563194 4.027143 8.791089 2.139459 7.351346 47 H 10.827444 5.055596 13.115502 3.397028 10.982069 48 H 9.684455 5.882126 11.068472 3.398071 9.183284 26 27 28 29 30 26 C 0.000000 27 C 2.409063 0.000000 28 C 1.381141 2.782155 0.000000 29 C 2.782959 1.382021 2.421629 0.000000 30 C 2.404925 2.404263 1.398995 1.397778 0.000000 31 C 3.708799 3.708984 2.446998 2.446726 1.426699 32 H 6.798901 6.118268 8.060033 7.492661 8.367421 33 H 5.703805 5.015078 6.813372 6.246386 7.051761 34 H 6.926832 6.455418 8.164352 7.767483 8.539854 35 H 6.178053 4.576210 7.103596 5.757797 6.927516 36 H 7.653711 6.269329 8.694650 7.498791 8.630672 37 H 6.516321 5.459546 7.589837 6.700081 7.673487 38 H 6.893455 5.303558 7.759339 6.381935 7.539884 39 H 8.694567 6.925360 9.575981 7.995946 9.269142 40 H 11.122829 10.212503 12.353309 11.537060 12.547537 41 H 11.112489 9.387749 12.036827 10.457594 11.742792 42 H 9.189867 8.636494 10.351881 9.862582 10.662439 43 H 2.908482 4.307685 4.241456 5.305482 5.281493 44 H 9.824985 8.501140 10.604312 9.385512 10.405910 45 H 1.080625 3.393962 2.125372 3.863520 3.378827 46 H 3.383109 1.079599 3.861666 2.140881 3.387001 47 H 2.140142 3.862359 1.080216 3.399775 2.152110 48 H 3.863297 2.141636 3.399922 1.080350 2.150850 31 32 33 34 35 31 C 0.000000 32 H 9.764153 0.000000 33 H 8.369986 3.318681 0.000000 34 H 9.909820 2.561070 1.772637 0.000000 35 H 8.162970 3.051415 4.246204 4.686538 0.000000 36 H 9.899878 2.502410 4.720037 4.512865 1.770736 37 H 8.970847 2.478320 4.894867 4.821585 1.768280 38 H 8.712688 4.021754 2.544801 3.482314 3.454425 39 H 10.415575 4.278422 4.488082 4.652115 3.447979 40 H 13.900751 4.516165 6.118295 4.701649 6.455643 41 H 12.880672 5.765933 6.551667 6.204436 5.486028 42 H 11.963633 4.685905 3.630147 2.540557 6.708313 43 H 6.614418 5.154666 4.596596 5.166415 5.904659 44 H 11.431874 6.842634 4.767083 5.174723 7.103290 45 H 4.570285 6.834439 5.860660 6.895352 6.664118 46 H 4.584615 5.546186 4.576509 5.997805 3.686870 47 H 2.667707 8.937502 7.674887 8.977565 8.130926 48 H 2.667371 8.015253 6.765379 8.329575 5.953664 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935783 4.792784 0.000000 39 H 3.061613 4.608704 2.381352 0.000000 40 H 4.977354 6.181778 5.966379 4.938730 0.000000 41 H 4.436206 6.201225 4.705946 2.493281 4.286143 42 H 6.207276 6.989156 4.557266 5.338591 4.234307 43 H 6.830183 5.665435 6.565439 8.234247 9.341430 44 H 7.102760 8.264976 3.738767 4.570239 6.585101 45 H 7.988961 6.768305 7.382741 9.192534 11.159268 46 H 5.411767 4.804567 4.447529 5.923286 9.459882 47 H 9.689722 8.520492 8.767364 10.624637 13.252015 48 H 7.718945 7.076714 6.506855 7.979827 11.876651 41 42 43 44 45 41 H 0.000000 42 H 6.129052 0.000000 43 H 10.392732 7.468931 0.000000 44 H 5.469390 4.156277 9.292109 0.000000 45 H 11.550347 9.159889 2.244723 10.209738 0.000000 46 H 8.377133 8.118637 4.776384 7.794456 4.282053 47 H 13.081737 11.138509 4.689085 11.501205 2.448306 48 H 10.400775 10.320798 6.323653 9.437998 4.943837 46 47 48 46 H 0.000000 47 H 4.941881 0.000000 48 H 2.473655 4.291309 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900247 0.0620368 0.0603235 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4073398270 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3675242712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000006 -0.000003 0.000101 Rot= 1.000000 -0.000063 -0.000002 0.000002 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1329 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1269 576. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912400 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000011190 -0.000012763 -0.000024915 2 9 -0.000006684 -0.000003201 -0.000005752 3 9 0.000006237 0.000000592 0.000005444 4 8 0.000000134 0.000002952 -0.000006227 5 7 0.000033015 0.000017779 0.000020648 6 7 0.000015012 -0.000007701 0.000007813 7 7 0.000001495 -0.000004010 -0.000014469 8 7 0.000020265 -0.000007830 0.000007834 9 7 -0.000003057 -0.000009980 -0.000002129 10 6 0.000005534 -0.000009488 0.000000448 11 6 -0.000005645 0.000015740 0.000005751 12 6 -0.000009902 0.000011605 0.000008353 13 6 -0.000008029 0.000004931 -0.000025656 14 6 0.000001817 -0.000012472 -0.000015412 15 6 -0.000000644 0.000010863 0.000018430 16 6 -0.000018580 -0.000013639 0.000021923 17 6 0.000009839 0.000001912 0.000010666 18 6 -0.000026445 -0.000007334 -0.000008269 19 6 0.000023406 0.000001376 0.000013529 20 6 -0.000014297 -0.000004616 0.000004550 21 6 -0.000027118 -0.000027807 -0.000002262 22 6 0.000016435 0.000005455 0.000012072 23 6 -0.000005411 0.000004565 -0.000029901 24 6 0.000018555 -0.000002424 0.000007081 25 6 -0.000015913 0.000003837 0.000011302 26 6 0.000007118 0.000003866 -0.000002239 27 6 -0.000000242 0.000010390 -0.000028624 28 6 -0.000011364 -0.000006181 0.000012072 29 6 -0.000003795 -0.000001525 0.000010993 30 6 0.000004557 -0.000005434 -0.000016219 31 6 -0.000003748 0.000030748 0.000007317 32 1 0.000002694 -0.000008069 -0.000002778 33 1 -0.000000408 -0.000000893 0.000002830 34 1 0.000000774 -0.000004856 -0.000008027 35 1 0.000000256 0.000003783 -0.000001130 36 1 0.000002598 0.000002534 -0.000001378 37 1 -0.000001372 0.000002999 -0.000004974 38 1 -0.000004401 -0.000000474 0.000003529 39 1 0.000001833 0.000003799 0.000003172 40 1 -0.000002903 -0.000003339 -0.000001535 41 1 -0.000001597 0.000003759 -0.000000789 42 1 -0.000001004 0.000003339 0.000007141 43 1 0.000004655 -0.000000777 -0.000004201 44 1 0.000002737 -0.000000117 0.000003781 45 1 -0.000000831 -0.000000880 0.000000902 46 1 0.000003065 0.000002819 0.000003806 47 1 0.000002728 0.000000508 -0.000000004 48 1 -0.000000180 0.000005658 -0.000004495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033015 RMS 0.000010726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025195 RMS 0.000005289 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -7.63D-08 DEPred=-8.36D-08 R= 9.12D-01 Trust test= 9.12D-01 RLast= 4.74D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00252 0.00432 0.00575 0.00715 Eigenvalues --- 0.00985 0.01089 0.01345 0.01560 0.01612 Eigenvalues --- 0.01756 0.01837 0.01860 0.02086 0.02112 Eigenvalues --- 0.02117 0.02179 0.02187 0.02203 0.02222 Eigenvalues --- 0.02226 0.02233 0.02239 0.02255 0.02259 Eigenvalues --- 0.02285 0.02293 0.02315 0.02320 0.02332 Eigenvalues --- 0.02425 0.02452 0.02534 0.02563 0.03040 Eigenvalues --- 0.03318 0.03773 0.03978 0.04958 0.05046 Eigenvalues --- 0.05548 0.05671 0.05745 0.05926 0.06181 Eigenvalues --- 0.06865 0.07419 0.08150 0.09283 0.12927 Eigenvalues --- 0.15430 0.15556 0.15973 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16015 0.16048 0.16078 0.16589 0.16873 Eigenvalues --- 0.18020 0.18887 0.19645 0.22022 0.22356 Eigenvalues --- 0.22485 0.22763 0.22917 0.23518 0.23952 Eigenvalues --- 0.24265 0.24618 0.24750 0.24983 0.25001 Eigenvalues --- 0.25058 0.25252 0.25674 0.25817 0.27130 Eigenvalues --- 0.27738 0.28343 0.29173 0.29542 0.30653 Eigenvalues --- 0.31486 0.32615 0.33481 0.34413 0.34933 Eigenvalues --- 0.34971 0.35038 0.35176 0.35273 0.35853 Eigenvalues --- 0.35934 0.35938 0.35950 0.36026 0.36056 Eigenvalues --- 0.36144 0.36312 0.36349 0.36481 0.36528 Eigenvalues --- 0.37872 0.41026 0.41558 0.42180 0.42910 Eigenvalues --- 0.43476 0.45136 0.45715 0.46098 0.47056 Eigenvalues --- 0.47156 0.47412 0.47994 0.48068 0.48340 Eigenvalues --- 0.48858 0.49297 0.50180 0.52364 0.53032 Eigenvalues --- 0.53537 0.54544 0.56460 0.57499 0.61154 Eigenvalues --- 0.64630 0.65790 1.28567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-9.67305607D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83382 0.37171 -0.09804 0.01670 -0.29840 RFO-DIIS coefs: 0.16825 0.00595 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00069909 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29439 -0.00001 -0.00007 -0.00002 -0.00009 3.29430 R2 3.23199 0.00001 -0.00004 0.00007 0.00003 3.23201 R3 2.55491 -0.00001 -0.00002 0.00000 -0.00001 2.55489 R4 2.53268 -0.00001 0.00005 -0.00005 0.00001 2.53269 R5 2.65775 0.00000 0.00003 -0.00000 0.00002 2.65777 R6 1.83608 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55148 0.00001 0.00001 0.00002 0.00003 2.55151 R8 2.73095 -0.00001 0.00005 -0.00005 -0.00000 2.73095 R9 2.53006 0.00000 -0.00004 0.00003 -0.00000 2.53006 R10 2.44764 0.00000 0.00003 -0.00002 0.00001 2.44765 R11 2.59993 -0.00001 0.00002 -0.00005 -0.00003 2.59990 R12 2.49500 0.00000 -0.00001 0.00002 0.00001 2.49501 R13 2.49651 -0.00001 0.00003 -0.00003 -0.00001 2.49651 R14 2.55514 -0.00000 0.00001 -0.00003 -0.00002 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00001 -0.00001 2.19125 R16 2.93568 0.00000 -0.00006 0.00002 -0.00003 2.93565 R17 2.91667 0.00001 0.00001 0.00001 0.00003 2.91669 R18 2.88446 0.00002 -0.00002 0.00004 0.00002 2.88447 R19 2.88370 0.00001 -0.00002 0.00005 0.00002 2.88372 R20 2.83485 0.00001 -0.00000 0.00002 0.00002 2.83487 R21 2.06059 0.00000 -0.00001 0.00002 0.00001 2.06060 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05128 -0.00001 0.00001 -0.00001 -0.00000 2.05127 R24 2.62674 0.00002 0.00001 0.00003 0.00004 2.62679 R25 2.63092 -0.00001 -0.00002 -0.00002 -0.00004 2.63089 R26 2.05413 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00002 -0.00001 0.00001 2.05733 R28 2.05688 -0.00000 0.00001 -0.00001 -0.00000 2.05688 R29 2.60852 -0.00001 0.00003 -0.00004 -0.00001 2.60851 R30 2.62322 0.00001 0.00001 0.00002 0.00003 2.62324 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58622 0.00000 0.00001 0.00001 0.00002 2.58624 R33 2.77123 0.00001 -0.00001 0.00004 0.00003 2.77125 R34 2.61396 0.00002 -0.00003 0.00005 0.00001 2.61397 R35 2.03879 0.00000 -0.00001 0.00001 -0.00000 2.03879 R36 2.61180 -0.00001 -0.00000 -0.00002 -0.00003 2.61178 R37 2.04013 0.00000 -0.00001 0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03546 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00001 2.03388 R40 2.64391 -0.00000 0.00001 -0.00001 -0.00000 2.64391 R41 2.64317 0.00002 -0.00003 0.00003 0.00000 2.64317 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60998 -0.00001 0.00001 -0.00002 -0.00002 2.60996 R44 2.04209 0.00000 0.00000 0.00001 0.00001 2.04210 R45 2.61164 -0.00001 0.00002 -0.00002 0.00000 2.61164 R46 2.04015 -0.00001 0.00001 -0.00001 -0.00000 2.04014 R47 2.64372 0.00001 -0.00002 0.00002 0.00000 2.64372 R48 2.04131 0.00000 -0.00000 0.00001 0.00001 2.04132 R49 2.64142 -0.00000 -0.00001 -0.00001 -0.00001 2.64140 R50 2.04157 0.00000 -0.00001 0.00002 0.00001 2.04157 R51 2.69607 -0.00000 0.00002 -0.00001 0.00001 2.69608 A1 1.56024 0.00001 0.00002 0.00000 0.00002 1.56026 A2 1.86452 -0.00001 0.00001 -0.00001 -0.00000 1.86452 A3 2.09303 0.00000 -0.00001 0.00002 0.00001 2.09305 A4 1.91281 0.00001 0.00002 -0.00002 -0.00000 1.91281 A5 2.26852 -0.00001 -0.00001 -0.00004 -0.00006 2.26846 A6 1.95336 0.00001 -0.00002 0.00002 0.00000 1.95337 A7 1.79043 -0.00001 -0.00001 0.00001 -0.00000 1.79043 A8 1.79165 0.00001 -0.00001 0.00004 0.00003 1.79168 A9 1.87204 0.00000 -0.00001 0.00000 -0.00000 1.87204 A10 1.89701 0.00000 -0.00004 0.00003 -0.00001 1.89699 A11 1.92944 -0.00001 -0.00003 -0.00002 -0.00005 1.92939 A12 1.92143 -0.00001 0.00000 -0.00000 0.00000 1.92144 A13 1.91207 0.00000 0.00004 0.00002 0.00005 1.91212 A14 1.93094 0.00001 0.00004 -0.00003 0.00001 1.93095 A15 1.93900 -0.00000 0.00002 -0.00003 -0.00002 1.93898 A16 1.94817 0.00000 0.00004 -0.00000 0.00004 1.94821 A17 1.85390 0.00000 -0.00001 0.00006 0.00005 1.85395 A18 1.92364 0.00000 0.00004 -0.00002 0.00002 1.92366 A19 1.91282 -0.00000 -0.00003 -0.00000 -0.00003 1.91279 A20 1.88404 -0.00000 -0.00007 0.00001 -0.00006 1.88398 A21 1.92838 0.00000 0.00001 0.00001 0.00002 1.92840 A22 1.90166 -0.00000 -0.00001 0.00003 0.00002 1.90168 A23 1.88100 0.00000 -0.00003 0.00002 -0.00001 1.88099 A24 1.89109 0.00000 -0.00003 0.00002 -0.00001 1.89108 A25 1.95434 -0.00001 0.00006 -0.00010 -0.00004 1.95430 A26 1.90678 0.00000 0.00000 0.00002 0.00003 1.90681 A27 2.13825 0.00001 -0.00002 0.00004 0.00002 2.13827 A28 2.11115 -0.00001 0.00002 -0.00005 -0.00003 2.11111 A29 2.03379 0.00000 -0.00000 0.00001 0.00001 2.03380 A30 1.91710 -0.00000 0.00002 -0.00004 -0.00003 1.91707 A31 1.93004 -0.00000 0.00002 -0.00003 -0.00001 1.93003 A32 1.92168 0.00000 0.00000 0.00002 0.00002 1.92171 A33 1.90158 0.00000 -0.00003 0.00002 -0.00001 1.90157 A34 1.89800 0.00000 -0.00000 0.00002 0.00002 1.89802 A35 1.89491 0.00000 -0.00001 0.00001 0.00000 1.89491 A36 1.98686 -0.00000 0.00000 -0.00000 0.00000 1.98686 A37 2.11710 0.00000 -0.00008 0.00002 -0.00006 2.11705 A38 2.17921 0.00000 0.00008 -0.00002 0.00006 2.17927 A39 2.07528 0.00001 -0.00000 0.00003 0.00003 2.07531 A40 2.04811 -0.00000 -0.00001 0.00001 0.00000 2.04811 A41 2.15976 -0.00001 0.00001 -0.00004 -0.00003 2.15973 A42 2.12924 0.00000 -0.00001 0.00001 0.00001 2.12925 A43 2.05997 -0.00001 0.00005 -0.00006 -0.00001 2.05996 A44 2.09395 0.00000 -0.00004 0.00005 0.00001 2.09396 A45 2.00002 0.00000 -0.00001 0.00002 0.00001 2.00003 A46 2.07560 0.00000 0.00002 -0.00003 -0.00001 2.07559 A47 2.20756 -0.00001 -0.00001 0.00001 0.00000 2.20756 A48 2.04394 0.00001 -0.00003 0.00004 0.00001 2.04396 A49 2.11344 -0.00000 -0.00001 0.00001 -0.00000 2.11344 A50 2.12580 -0.00001 0.00004 -0.00005 -0.00001 2.12579 A51 2.06685 -0.00000 -0.00000 -0.00001 -0.00001 2.06684 A52 2.12231 0.00000 -0.00001 0.00002 0.00001 2.12232 A53 2.09403 0.00000 0.00001 -0.00001 -0.00000 2.09403 A54 1.92597 -0.00001 -0.00001 -0.00001 -0.00002 1.92595 A55 2.14130 0.00001 0.00003 0.00004 0.00007 2.14137 A56 2.21589 -0.00000 -0.00002 -0.00003 -0.00005 2.21584 A57 1.92427 -0.00001 0.00000 -0.00004 -0.00004 1.92424 A58 2.10741 0.00001 -0.00003 0.00007 0.00004 2.10745 A59 2.25150 0.00000 0.00003 -0.00003 -0.00000 2.25150 A60 2.06730 -0.00001 0.00000 -0.00002 -0.00002 2.06728 A61 2.08310 0.00001 -0.00003 0.00004 0.00001 2.08311 A62 2.13278 0.00000 0.00003 -0.00002 0.00001 2.13279 A63 2.12407 -0.00000 0.00000 0.00001 0.00001 2.12408 A64 2.08443 0.00000 0.00003 -0.00004 -0.00000 2.08443 A65 2.07468 0.00000 -0.00003 0.00003 -0.00001 2.07468 A66 2.00370 -0.00000 0.00001 -0.00002 -0.00001 2.00369 A67 2.12320 -0.00000 0.00001 -0.00002 -0.00001 2.12319 A68 2.15627 0.00001 -0.00002 0.00004 0.00002 2.15629 A69 2.10856 -0.00000 0.00001 -0.00001 0.00000 2.10857 A70 2.09968 0.00000 0.00002 -0.00001 0.00001 2.09969 A71 2.07493 0.00000 -0.00003 0.00002 -0.00001 2.07492 A72 2.10903 -0.00000 0.00003 -0.00004 -0.00001 2.10902 A73 2.07362 0.00000 0.00002 -0.00003 -0.00001 2.07361 A74 2.10053 0.00000 -0.00005 0.00007 0.00002 2.10055 A75 2.09043 0.00000 0.00001 0.00000 0.00001 2.09044 A76 2.09977 0.00000 -0.00002 0.00002 0.00001 2.09977 A77 2.09298 -0.00000 0.00001 -0.00003 -0.00002 2.09296 A78 2.08990 0.00000 -0.00001 0.00003 0.00002 2.08993 A79 2.10075 -0.00000 -0.00001 -0.00000 -0.00001 2.10074 A80 2.09253 -0.00000 0.00001 -0.00003 -0.00001 2.09252 A81 2.09376 0.00000 -0.00001 -0.00001 -0.00003 2.09373 A82 2.09416 0.00000 0.00002 0.00001 0.00003 2.09419 A83 2.09527 -0.00000 -0.00000 0.00000 0.00000 2.09527 A84 3.14177 0.00000 -0.00011 0.00003 -0.00008 3.14170 A85 3.14163 0.00003 0.00021 0.00028 0.00049 3.14212 D1 0.00553 0.00001 -0.00005 0.00031 0.00026 0.00579 D2 -3.13059 0.00000 -0.00001 0.00014 0.00013 -3.13045 D3 -0.00488 -0.00001 0.00006 -0.00028 -0.00022 -0.00510 D4 3.13785 -0.00000 0.00010 -0.00014 -0.00004 3.13781 D5 -2.88965 0.00000 0.00006 0.00003 0.00008 -2.88956 D6 -0.81268 -0.00000 0.00003 0.00004 0.00008 -0.81261 D7 1.30979 -0.00000 0.00004 0.00001 0.00005 1.30984 D8 3.02731 -0.00000 -0.00000 -0.00018 -0.00018 3.02713 D9 0.01429 0.00001 0.00001 0.00016 0.00016 0.01445 D10 -1.01148 0.00000 0.00001 0.00013 0.00013 -1.01134 D11 1.06423 0.00000 -0.00004 0.00018 0.00014 1.06437 D12 3.13134 0.00001 -0.00005 0.00023 0.00018 3.13152 D13 1.97183 -0.00001 0.00000 -0.00028 -0.00028 1.97155 D14 -2.23565 -0.00000 -0.00004 -0.00023 -0.00027 -2.23592 D15 -0.16854 -0.00000 -0.00006 -0.00017 -0.00023 -0.16877 D16 -0.02060 -0.00001 0.00001 -0.00025 -0.00024 -0.02084 D17 3.12713 0.00000 0.00004 -0.00004 0.00000 3.12713 D18 -3.01666 -0.00000 0.00001 0.00012 0.00013 -3.01653 D19 0.13107 0.00001 0.00005 0.00033 0.00038 0.13145 D20 -0.00450 -0.00001 0.00003 -0.00025 -0.00022 -0.00472 D21 3.13140 -0.00000 -0.00002 -0.00007 -0.00009 3.13131 D22 0.00060 0.00000 0.00002 0.00002 0.00004 0.00064 D23 -3.13917 0.00000 -0.00010 0.00011 0.00001 -3.13916 D24 -0.00377 -0.00000 -0.00001 -0.00002 -0.00004 -0.00381 D25 3.13257 -0.00000 0.00001 -0.00010 -0.00009 3.13248 D26 0.01689 0.00001 -0.00001 0.00022 0.00020 0.01709 D27 -3.13117 -0.00000 -0.00005 -0.00001 -0.00006 -3.13122 D28 -0.00804 -0.00000 0.00002 -0.00012 -0.00010 -0.00814 D29 3.13891 -0.00000 -0.00001 -0.00004 -0.00004 3.13887 D30 -0.92551 0.00000 0.00004 0.00015 0.00019 -0.92532 D31 1.22927 0.00000 0.00014 0.00009 0.00023 1.22950 D32 -3.00453 0.00000 0.00007 0.00013 0.00020 -3.00433 D33 -2.98666 0.00000 0.00009 0.00011 0.00020 -2.98646 D34 -0.83189 0.00000 0.00019 0.00006 0.00025 -0.83164 D35 1.21749 0.00000 0.00012 0.00010 0.00022 1.21771 D36 1.16935 -0.00000 0.00002 0.00014 0.00016 1.16951 D37 -2.95906 -0.00000 0.00012 0.00008 0.00020 -2.95886 D38 -0.90967 -0.00000 0.00005 0.00013 0.00017 -0.90950 D39 1.28816 -0.00000 -0.00009 -0.00008 -0.00017 1.28799 D40 -0.79395 -0.00000 -0.00005 -0.00014 -0.00019 -0.79414 D41 -2.89812 -0.00000 -0.00008 -0.00012 -0.00020 -2.89831 D42 -2.94933 -0.00000 -0.00011 -0.00007 -0.00018 -2.94951 D43 1.25175 -0.00000 -0.00008 -0.00012 -0.00020 1.25155 D44 -0.85242 -0.00000 -0.00010 -0.00010 -0.00021 -0.85262 D45 -0.83340 0.00000 -0.00004 -0.00006 -0.00011 -0.83351 D46 -2.91551 0.00000 -0.00001 -0.00012 -0.00013 -2.91564 D47 1.26351 0.00000 -0.00003 -0.00010 -0.00013 1.26337 D48 -3.03979 -0.00000 -0.00019 0.00013 -0.00006 -3.03985 D49 0.10156 -0.00000 -0.00024 0.00012 -0.00012 0.10144 D50 1.18399 -0.00000 -0.00019 0.00013 -0.00006 1.18393 D51 -1.95784 -0.00000 -0.00024 0.00012 -0.00012 -1.95797 D52 -0.93747 -0.00000 -0.00024 0.00014 -0.00010 -0.93757 D53 2.20388 -0.00000 -0.00029 0.00013 -0.00016 2.20372 D54 1.12619 -0.00000 0.00001 0.00008 0.00009 1.12627 D55 -0.97323 0.00000 0.00002 0.00010 0.00012 -0.97311 D56 -3.06730 0.00000 0.00002 0.00010 0.00011 -3.06718 D57 -1.04257 -0.00000 -0.00009 0.00012 0.00004 -1.04253 D58 3.14120 -0.00000 -0.00007 0.00015 0.00007 3.14128 D59 1.04714 -0.00000 -0.00008 0.00014 0.00006 1.04720 D60 -3.11364 0.00000 -0.00001 0.00013 0.00012 -3.11352 D61 1.07013 0.00000 0.00000 0.00015 0.00015 1.07028 D62 -1.02394 0.00000 -0.00000 0.00014 0.00014 -1.02380 D63 1.84502 0.00000 0.00035 -0.00009 0.00025 1.84527 D64 -1.29047 -0.00000 0.00039 -0.00028 0.00011 -1.29036 D65 -2.27471 0.00000 0.00043 -0.00016 0.00027 -2.27444 D66 0.87299 -0.00000 0.00047 -0.00035 0.00013 0.87312 D67 -0.18610 -0.00000 0.00038 -0.00017 0.00021 -0.18589 D68 2.96159 -0.00000 0.00042 -0.00036 0.00007 2.96166 D69 0.00561 0.00000 -0.00006 0.00002 -0.00004 0.00557 D70 3.13880 -0.00000 -0.00003 -0.00003 -0.00006 3.13874 D71 -3.13575 0.00000 -0.00001 0.00003 0.00002 -3.13573 D72 -0.00256 -0.00000 0.00001 -0.00002 -0.00000 -0.00256 D73 -3.14057 0.00000 0.00005 -0.00001 0.00005 -3.14052 D74 0.00752 -0.00000 0.00008 -0.00003 0.00005 0.00756 D75 0.00080 0.00000 0.00001 -0.00002 -0.00001 0.00079 D76 -3.13430 -0.00000 0.00003 -0.00004 -0.00001 -3.13431 D77 3.13582 -0.00000 -0.00000 -0.00001 -0.00001 3.13581 D78 -0.00295 -0.00000 0.00000 -0.00001 -0.00001 -0.00296 D79 0.00251 0.00000 -0.00003 0.00003 0.00000 0.00251 D80 -3.13626 0.00000 -0.00002 0.00003 0.00001 -3.13625 D81 0.00086 0.00000 -0.00002 0.00003 0.00002 0.00088 D82 -3.14059 -0.00000 0.00000 -0.00003 -0.00003 -3.14062 D83 3.13583 0.00000 -0.00004 0.00006 0.00002 3.13585 D84 -0.00562 0.00000 -0.00002 -0.00001 -0.00003 -0.00564 D85 0.00355 0.00000 -0.00006 0.00021 0.00015 0.00371 D86 -3.13930 0.00000 -0.00010 0.00005 -0.00005 -3.13935 D87 -3.14002 0.00000 0.00007 0.00012 0.00019 -3.13983 D88 0.00031 -0.00000 0.00003 -0.00004 -0.00002 0.00029 D89 -3.06862 -0.00000 -0.00106 -0.00008 -0.00114 -3.06975 D90 0.07263 -0.00000 -0.00106 -0.00005 -0.00110 0.07152 D91 0.07503 -0.00000 -0.00119 0.00002 -0.00117 0.07387 D92 -3.06691 0.00000 -0.00119 0.00005 -0.00114 -3.06804 D93 -3.14133 0.00000 0.00001 0.00000 0.00001 -3.14131 D94 -0.00068 -0.00000 0.00002 -0.00001 0.00001 -0.00067 D95 -0.00258 0.00000 0.00001 -0.00000 0.00001 -0.00257 D96 3.13807 -0.00000 0.00001 -0.00001 0.00000 3.13807 D97 3.13971 -0.00000 0.00001 -0.00003 -0.00003 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00002 -0.00002 -0.00095 D99 -0.00202 0.00000 -0.00001 0.00003 0.00002 -0.00200 D100 3.14053 0.00000 -0.00002 0.00004 0.00003 3.14055 D101 -3.13955 0.00000 -0.00008 0.00004 -0.00004 -3.13959 D102 0.00754 0.00000 -0.00014 0.00003 -0.00011 0.00743 D103 0.00239 -0.00000 -0.00008 0.00001 -0.00007 0.00232 D104 -3.13370 -0.00000 -0.00014 -0.00001 -0.00015 -3.13385 D105 3.14040 -0.00000 0.00006 -0.00004 0.00003 3.14043 D106 0.00044 -0.00000 0.00006 -0.00005 0.00001 0.00046 D107 -0.00153 0.00000 0.00006 -0.00000 0.00006 -0.00147 D108 -3.14149 0.00000 0.00006 -0.00001 0.00005 -3.14144 D109 -0.00175 0.00000 0.00004 -0.00000 0.00004 -0.00171 D110 -3.14037 -0.00000 -0.00000 -0.00001 -0.00001 -3.14039 D111 3.13442 0.00000 0.00011 0.00001 0.00012 3.13454 D112 -0.00421 0.00000 0.00006 0.00000 0.00006 -0.00414 D113 0.00005 -0.00000 -0.00001 -0.00001 -0.00002 0.00003 D114 -3.14095 0.00000 -0.00002 0.00000 -0.00001 -3.14096 D115 3.13998 -0.00000 -0.00001 0.00001 -0.00000 3.13997 D116 -0.00102 0.00000 -0.00001 0.00001 -0.00000 -0.00102 D117 0.00023 -0.00000 0.00001 -0.00001 -0.00000 0.00023 D118 -3.13990 -0.00000 -0.00002 -0.00001 -0.00003 -3.13993 D119 3.13886 0.00000 0.00005 0.00000 0.00005 3.13892 D120 -0.00126 -0.00000 0.00002 -0.00000 0.00002 -0.00124 D121 0.00062 0.00000 -0.00002 0.00001 -0.00001 0.00061 D122 3.14074 0.00000 0.00001 0.00001 0.00002 3.14077 D123 -3.14157 -0.00000 -0.00002 0.00001 -0.00001 -3.14158 D124 -0.00144 0.00000 0.00001 0.00001 0.00002 -0.00142 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004457 0.000006 NO RMS Displacement 0.000699 0.000004 NO Predicted change in Energy=-3.780857D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746720 -1.565215 2.599749 2 9 0 -3.557636 -0.954759 1.730016 3 9 0 -6.923247 -0.957044 -1.512727 4 8 0 -0.782741 0.322640 -1.210410 5 7 0 -2.190257 1.985886 0.815259 6 7 0 1.565089 -1.041426 0.233797 7 7 0 -1.982497 2.728991 -0.292748 8 7 0 -3.805461 3.455247 0.811113 9 7 0 8.666648 0.761879 -1.745455 10 6 0 -1.503941 -0.181784 -0.113383 11 6 0 -0.863107 -1.543201 0.272844 12 6 0 -1.380759 0.813906 1.059502 13 6 0 -2.968555 -0.394202 -0.487117 14 6 0 -0.774743 -2.471108 -0.935402 15 6 0 0.493375 -1.361252 0.887088 16 6 0 -3.929640 -0.772878 0.443000 17 6 0 -3.407089 -0.213734 -1.796068 18 6 0 2.658266 -0.932778 1.062049 19 6 0 -5.260615 -0.968728 0.133881 20 6 0 -4.733839 -0.399765 -2.159552 21 6 0 -3.285643 2.422083 1.449590 22 6 0 2.398965 -1.180251 2.382853 23 6 0 -5.637122 -0.774458 -1.182893 24 6 0 3.955588 -0.572892 0.480663 25 6 0 -2.976176 3.597169 -0.247349 26 6 0 5.120925 -0.529078 1.253676 27 6 0 4.036631 -0.264796 -0.881276 28 6 0 6.332910 -0.185430 0.687527 29 6 0 5.243923 0.079481 -1.459122 30 6 0 6.400775 0.121351 -0.675731 31 6 0 7.650718 0.474949 -1.265725 32 1 0 -1.516454 -1.984703 1.025995 33 1 0 -0.338395 1.115612 1.144875 34 1 0 -1.705026 0.377118 1.998837 35 1 0 -0.101852 -2.048161 -1.676948 36 1 0 -1.756469 -2.607585 -1.385776 37 1 0 -0.393991 -3.444733 -0.632392 38 1 0 -1.026671 1.258767 -1.300971 39 1 0 -2.679277 0.073847 -2.539825 40 1 0 -5.971853 -1.258140 0.891752 41 1 0 -5.066770 -0.258897 -3.176816 42 1 0 -3.653007 1.968648 2.354918 43 1 0 3.073666 -1.159050 3.221132 44 1 0 -3.098161 4.356469 -1.001434 45 1 0 5.086168 -0.769734 2.306595 46 1 0 3.136785 -0.298775 -1.476804 47 1 0 7.227821 -0.155259 1.291761 48 1 0 5.297618 0.316590 -2.511767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433574 0.000000 3 F 8.724147 4.673620 0.000000 4 O 4.518912 4.240035 6.279714 0.000000 5 N 4.941717 3.369555 6.039996 2.975033 0.000000 6 N 2.557697 5.337461 8.666563 3.075502 4.858532 7 N 5.852809 4.488057 6.283806 2.841134 1.350203 8 N 7.009038 4.511535 5.881253 4.799648 2.183557 9 N 9.328527 12.824152 15.686099 9.474711 11.221757 10 C 3.786878 2.865881 5.650493 1.406429 2.456053 11 C 2.829579 3.119311 6.344852 2.384924 3.809199 12 C 3.543833 2.883845 6.361745 2.398222 1.445157 13 C 4.970240 2.361550 4.124107 2.411389 2.822543 14 C 3.953832 4.141046 6.358443 2.807262 4.993325 15 C 1.743271 4.157698 7.805689 2.977156 4.290731 16 C 5.210347 1.351990 3.580569 3.719798 3.282500 17 C 6.197084 3.606251 3.605019 2.741879 3.624643 18 C 2.533477 6.251728 9.921465 4.310530 5.664599 19 C 6.521072 2.334090 2.340043 4.850372 4.315220 20 C 7.351581 4.101245 2.349990 4.127216 4.583736 21 C 5.786309 3.399365 5.781521 4.212811 1.338848 22 C 1.710308 5.996511 10.105890 5.029262 5.791609 23 C 7.462380 3.583547 1.340241 4.976886 4.846957 24 C 3.971406 7.625959 11.066628 5.110134 6.665637 25 C 6.972527 4.996811 6.158036 4.057238 2.083995 26 C 4.692457 8.702041 12.365202 6.453713 7.744071 27 C 4.963078 8.060260 10.999858 4.866185 6.835052 28 C 6.063490 9.975047 13.459652 7.381923 8.796323 29 C 6.277283 9.418476 12.211359 6.036692 8.004637 30 C 6.748452 10.301241 13.393770 7.206198 8.916578 31 C 8.171252 11.689557 14.646231 8.435016 10.171441 32 H 2.788303 2.392248 6.060908 3.296009 4.032865 33 H 3.237432 3.871994 7.397232 2.524602 2.072539 34 H 3.185093 2.297460 6.429689 3.339588 2.055345 35 H 4.386735 4.974472 6.910061 2.510371 5.181319 36 H 4.820467 3.960327 5.425496 3.092752 5.112015 37 H 3.909033 4.667932 7.042356 3.831230 5.900329 38 H 5.131804 4.526849 6.302719 0.971616 2.522114 39 H 6.390556 4.478960 4.486530 2.329397 3.892508 40 H 6.939076 2.573552 2.603330 5.817631 4.982974 41 H 8.298907 5.180609 2.589037 4.749510 5.408331 42 H 5.648516 2.990971 5.849173 4.864087 2.123791 43 H 2.442491 6.799951 11.062934 6.058535 6.586937 44 H 7.925779 5.990082 6.567049 4.655816 3.121590 45 H 4.421486 8.664989 12.603506 6.928687 7.922367 46 H 4.892297 7.451798 10.081610 3.977412 6.233026 47 H 6.760434 10.823925 14.448555 8.405852 9.670147 48 H 7.097849 9.900736 12.327602 6.218065 8.362052 6 7 8 9 10 6 N 0.000000 7 N 5.203715 0.000000 8 N 7.028240 2.251479 0.000000 9 N 7.589565 10.926306 13.013215 0.000000 10 C 3.206004 2.955300 4.402235 10.343841 0.000000 11 C 2.479806 4.452477 5.825089 10.010152 1.553479 12 C 3.577997 2.420376 3.594100 10.431725 1.543448 13 C 4.636004 3.280918 4.147779 11.760012 1.526398 14 C 2.980911 5.377053 6.881660 10.012405 2.539380 15 C 1.295241 4.924636 6.456347 8.845358 2.526135 16 C 5.505264 4.073791 4.245935 12.876773 2.557922 17 C 5.433965 3.598481 4.518574 12.113196 2.540555 18 C 1.375806 6.064710 7.816489 6.845042 4.389716 19 C 6.826822 4.959959 4.706131 14.159646 3.846169 20 C 6.768776 4.565518 4.954579 13.457115 3.829694 21 C 6.083062 2.197299 1.321094 12.482862 3.521004 22 C 2.309343 6.452769 7.902728 7.752332 4.739284 23 C 7.345074 5.140311 5.022096 14.397036 4.310255 24 C 2.448460 6.838235 8.750370 5.378782 5.505663 25 C 6.509312 1.320300 1.352109 12.076362 4.057820 26 C 3.734518 7.966495 9.785247 4.820115 6.773353 27 C 2.820472 6.748261 8.843150 4.820573 5.594148 28 C 4.865257 8.865708 10.772946 3.501875 7.877672 29 C 4.201931 7.784694 9.921749 3.501814 6.885706 30 C 5.056001 8.787816 10.839410 2.586265 7.930490 31 C 6.448477 9.941138 12.018297 1.159561 9.250243 32 H 3.318623 4.916827 5.905826 10.905055 2.132805 33 H 3.017635 2.715294 4.195931 9.464139 2.150569 34 H 3.977598 3.295400 3.911188 11.033558 2.194146 35 H 2.728214 5.317331 7.084819 9.208019 2.809618 36 H 4.013554 5.452049 6.766285 10.960110 2.750866 37 H 3.219341 6.383852 7.831446 10.051352 3.485426 38 H 3.789936 2.022788 4.123966 9.716218 1.927002 39 H 5.191479 3.547484 4.891926 11.394491 2.708207 40 H 7.568709 5.763265 5.188042 15.010698 4.704367 41 H 7.498412 5.172819 5.593688 13.845488 4.699395 42 H 6.386566 3.221625 2.148616 13.040064 3.916038 43 H 3.348703 7.282101 8.626837 7.722590 5.747045 44 H 7.239403 2.096575 2.144249 12.324178 4.891412 45 H 4.094913 8.304438 9.957309 5.620034 7.044965 46 H 2.438835 6.064355 8.217179 5.637068 4.838280 47 H 5.828474 9.780568 11.618953 3.483683 8.844140 48 H 4.828468 7.983971 10.186203 3.483659 7.229235 11 12 13 14 15 11 C 0.000000 12 C 2.538257 0.000000 13 C 2.516078 2.524411 0.000000 14 C 1.526001 3.890786 3.054064 0.000000 15 C 1.500148 2.876355 3.848192 2.482212 0.000000 16 C 3.166382 3.065086 1.390035 3.838926 4.484022 17 C 3.538323 3.649156 1.392205 3.572917 4.871319 18 C 3.659990 4.400527 5.860980 4.259322 2.213810 19 C 4.437050 4.368963 2.443207 4.850110 5.816339 20 C 4.712384 4.804003 2.431727 4.632866 6.126192 21 C 4.793421 2.523288 3.432614 5.994675 5.376896 22 C 3.901921 4.473728 6.137171 4.769649 2.429269 23 C 5.049887 5.066346 2.783873 5.155832 6.497087 24 C 4.919808 5.543904 6.993732 5.290038 3.574020 25 C 5.582030 3.464068 3.998573 6.491819 6.157164 26 C 6.148098 6.641777 8.275762 6.581979 4.716049 27 C 5.193625 5.854770 7.017460 5.293398 4.109014 28 C 7.334723 7.787023 9.377666 7.640482 5.960080 29 C 6.551993 7.125255 8.283354 6.557753 5.490730 30 C 7.512290 8.002683 9.385399 7.633894 6.287916 31 C 8.883994 9.332157 10.683193 8.931784 7.696350 32 H 1.090424 2.802098 2.632071 2.152627 2.108886 33 H 2.846936 1.088503 3.443933 4.169234 2.625481 34 H 2.715788 1.085488 2.893338 4.193754 3.015109 35 H 2.153179 4.161152 3.516996 1.086994 2.720371 36 H 2.163800 4.222220 2.678769 1.088691 3.432354 37 H 2.157625 4.687453 3.994399 1.088454 2.727110 38 H 3.217867 2.427985 2.676860 3.756205 3.736661 39 H 3.718121 3.897306 2.125174 3.560649 4.885587 40 H 5.153988 5.039807 3.415767 5.640898 6.466052 41 H 5.587520 5.716990 3.413986 5.323468 6.974648 42 H 4.944862 2.859133 3.758816 6.230734 5.516814 43 H 4.933371 5.329832 7.130535 5.814510 3.485190 44 H 6.436253 4.443723 4.780188 7.212381 7.011275 45 H 6.334688 6.773796 8.533722 6.910536 4.843413 46 H 4.539714 5.298973 6.185771 4.506906 3.701954 47 H 8.272103 8.666076 10.353143 8.623482 6.853535 48 H 7.011947 7.589598 8.540143 6.865111 6.119487 16 17 18 19 20 16 C 0.000000 17 C 2.366248 0.000000 18 C 6.618859 6.743471 0.000000 19 C 1.380365 2.780338 7.973172 0.000000 20 C 2.749405 1.388161 8.081215 2.420960 0.000000 21 C 3.411118 4.182890 6.836325 4.138744 4.804789 22 C 6.631759 7.218574 1.368577 7.985724 8.492320 23 C 2.357759 2.379798 8.595248 1.383254 1.382092 24 C 7.887854 7.715019 1.466483 9.231216 9.083328 25 C 4.525813 4.136084 7.347236 5.119708 4.766695 26 C 9.090069 9.062417 2.502875 10.451010 10.429919 27 C 8.091559 7.499895 2.474390 9.378958 8.864161 28 C 10.282258 10.051698 3.768528 11.633139 11.429118 29 C 9.407382 8.662535 3.750545 10.676222 10.013791 30 C 10.429222 9.877330 4.258807 11.740177 11.245128 31 C 11.772065 11.091919 5.685491 13.066968 12.447542 32 H 2.762584 3.830780 4.305361 3.980806 4.797010 33 H 4.117774 4.453447 3.630804 5.440114 5.703992 34 H 2.948223 4.200884 4.650991 4.234569 5.202831 35 H 4.557684 3.782051 4.045298 5.572891 4.940184 36 H 3.381308 2.936565 5.318525 4.156231 3.786546 37 H 4.560273 4.568617 4.300850 5.513784 5.517094 38 H 3.949208 2.842494 4.895456 4.994679 4.151022 39 H 3.343291 1.079624 6.517374 3.859919 2.142461 40 H 2.146507 3.859167 8.637929 1.078882 3.402931 41 H 3.828879 2.159409 8.837323 3.391483 1.079590 42 H 3.353791 4.696164 7.065547 4.018157 5.211335 43 H 7.544100 8.250219 2.210293 8.889746 9.512382 44 H 5.393324 4.649047 8.085206 5.858573 5.161244 45 H 9.206400 9.448620 2.733165 10.574319 10.794253 46 H 7.337901 6.552210 2.660210 8.576683 7.900827 47 H 11.206729 11.074269 4.640919 12.568351 12.452014 48 H 9.749865 8.750166 4.615112 10.960282 10.063168 21 22 23 24 25 21 C 0.000000 22 C 6.794303 0.000000 23 C 4.762068 8.801017 0.000000 24 C 7.895830 2.531854 9.737974 0.000000 25 C 2.087151 7.657274 5.202595 8.122116 0.000000 26 C 8.911684 3.017968 11.033252 1.399099 9.210973 27 C 8.140513 3.764910 9.691864 1.398703 8.030946 28 C 9.994820 4.397695 12.129596 2.417556 10.091636 29 C 9.311384 4.943832 10.917996 2.418298 9.022889 30 C 10.180228 5.202267 12.081831 2.792518 10.009597 31 C 11.435395 6.605507 13.346707 4.219222 11.122779 32 H 4.767518 4.221222 4.829470 5.677486 5.908425 33 H 3.238208 3.781100 6.088298 4.661600 3.879987 34 H 2.642329 4.406315 5.187572 5.937165 4.126730 35 H 6.316236 4.846580 5.701370 4.826440 6.494246 36 H 5.972874 5.788564 4.296625 6.344381 6.425159 37 H 6.864097 4.692566 5.909640 5.329653 7.510280 38 H 3.744575 5.590559 5.040258 5.599295 3.221616 39 H 4.668760 7.182901 3.362995 7.318679 4.213952 40 H 4.590310 8.502943 2.156419 9.959551 5.817702 41 H 5.635929 9.353931 2.137016 9.740570 5.274619 42 H 1.077117 6.822222 4.896677 8.237899 3.143561 43 H 7.510239 1.076282 9.768376 2.937947 8.441123 44 H 3.128021 8.504532 5.727623 8.732158 1.077061 45 H 9.000521 2.719448 11.276768 2.156614 9.518081 46 H 7.564022 4.027199 8.791707 2.139453 7.352430 47 H 10.825919 5.055585 13.115413 3.397028 10.980488 48 H 9.684927 5.882179 11.069093 3.398067 9.183978 26 27 28 29 30 26 C 0.000000 27 C 2.409058 0.000000 28 C 1.381133 2.782147 0.000000 29 C 2.782938 1.382022 2.421606 0.000000 30 C 2.404929 2.404274 1.398997 1.397770 0.000000 31 C 3.708815 3.708996 2.447022 2.446725 1.426704 32 H 6.798932 6.118212 8.060054 7.492620 8.367428 33 H 5.702720 5.015144 6.812355 6.246329 7.051210 34 H 6.926043 6.455520 8.163603 7.767494 8.539481 35 H 6.178476 4.576082 7.103990 5.757744 6.927725 36 H 7.654112 6.269225 8.695026 7.498745 8.630868 37 H 6.517099 5.459336 7.590549 6.699973 7.673830 38 H 6.893152 5.304189 7.759076 6.382482 7.540000 39 H 8.694672 6.925958 9.576145 7.996565 9.269544 40 H 11.122600 10.212743 12.353121 11.537307 12.547586 41 H 11.112668 9.388368 12.037078 10.458267 11.743279 42 H 9.188757 8.636652 10.350787 9.862617 10.661889 43 H 2.908438 4.307754 4.241433 5.305539 5.281535 44 H 9.823821 8.501517 10.603138 9.385758 10.405387 45 H 1.080631 3.393968 2.125361 3.863506 3.378830 46 H 3.383101 1.079597 3.861657 2.140892 3.387012 47 H 2.140141 3.862354 1.080219 3.399752 2.152102 48 H 3.863281 2.141634 3.399903 1.080354 2.150838 31 32 33 34 35 31 C 0.000000 32 H 9.764165 0.000000 33 H 8.369431 3.318721 0.000000 34 H 9.909435 2.561285 1.772655 0.000000 35 H 8.163182 3.051397 4.245950 4.686527 0.000000 36 H 9.900081 2.502444 4.719886 4.512948 1.770732 37 H 8.971196 2.478277 4.894743 4.821692 1.768291 38 H 8.712790 4.021785 2.544873 3.482269 3.454334 39 H 10.415998 4.278418 4.487986 4.651945 3.448275 40 H 13.900819 4.516248 6.118384 4.701650 6.455947 41 H 12.881200 5.766002 6.551627 6.204290 5.486482 42 H 11.963044 4.686137 3.630225 2.540549 6.708308 43 H 6.614472 5.154564 4.596421 5.166210 5.904711 44 H 11.431292 6.842714 4.767190 5.174716 7.103061 45 H 4.570299 6.834523 5.859182 6.894223 6.664724 46 H 4.584626 5.546080 4.577179 5.998338 3.686351 47 H 2.667723 8.937552 7.673611 8.976588 8.131446 48 H 2.667354 8.015191 6.765656 8.329840 5.953423 36 37 38 39 40 36 H 0.000000 37 H 1.767696 0.000000 38 H 3.935540 4.792723 0.000000 39 H 3.061615 4.608822 2.381156 0.000000 40 H 4.977710 6.181969 5.966379 4.938721 0.000000 41 H 4.436469 6.201493 4.705794 2.493311 4.286130 42 H 6.207379 6.989270 4.557093 5.338252 4.234390 43 H 6.830231 5.665565 6.565669 8.234380 9.341159 44 H 7.102528 8.264834 3.738523 4.569788 6.585294 45 H 7.989554 6.769446 7.382151 9.192473 11.158860 46 H 5.411361 4.803797 4.448733 5.924141 9.460324 47 H 9.690230 8.521444 8.766890 10.624695 13.251707 48 H 7.718730 7.076299 6.507715 7.980637 11.877066 41 42 43 44 45 41 H 0.000000 42 H 6.128684 0.000000 43 H 10.392820 7.468665 0.000000 44 H 5.468941 4.156278 9.292064 0.000000 45 H 11.550364 9.158289 2.244573 10.208049 0.000000 46 H 8.377944 8.119396 4.776469 7.795629 4.282057 47 H 13.081892 11.137042 4.689037 11.499579 2.448294 48 H 10.401635 10.321221 6.323733 9.438794 4.943827 46 47 48 46 H 0.000000 47 H 4.941874 0.000000 48 H 2.473665 4.291288 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900352 0.0620379 0.0603228 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4059540613 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3661385340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000009 -0.000073 0.000032 Rot= 1.000000 -0.000032 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1612 988. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1457 486. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912402 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004838 0.000010253 -0.000000660 2 9 0.000000358 -0.000001604 -0.000005704 3 9 0.000008305 0.000000563 0.000004792 4 8 0.000006045 -0.000002500 0.000001250 5 7 0.000018268 -0.000003914 0.000000387 6 7 0.000000970 0.000004454 -0.000001870 7 7 0.000006280 -0.000000076 0.000000719 8 7 -0.000006303 -0.000011742 0.000002402 9 7 0.000003469 0.000011325 -0.000006466 10 6 0.000005485 0.000006324 -0.000005261 11 6 -0.000002531 -0.000002249 0.000005078 12 6 -0.000010517 0.000004172 0.000000912 13 6 -0.000005916 -0.000000449 0.000000193 14 6 -0.000000066 -0.000005721 -0.000013414 15 6 -0.000000642 -0.000009025 0.000002507 16 6 -0.000012719 -0.000008686 0.000008659 17 6 -0.000002134 0.000001399 -0.000004208 18 6 -0.000013957 -0.000001095 -0.000000351 19 6 0.000021440 0.000000544 0.000012415 20 6 -0.000002946 0.000000685 0.000002460 21 6 -0.000012547 0.000001297 0.000009941 22 6 0.000010726 -0.000009226 -0.000001655 23 6 -0.000013222 0.000001022 -0.000020658 24 6 0.000010329 0.000001273 0.000008581 25 6 -0.000003193 0.000002748 0.000012723 26 6 0.000003123 -0.000001536 0.000004106 27 6 0.000002075 0.000007337 -0.000023432 28 6 0.000002315 -0.000000650 0.000011378 29 6 -0.000007417 0.000002449 -0.000000948 30 6 -0.000000211 0.000009138 -0.000012880 31 6 -0.000008965 -0.000009147 0.000014594 32 1 -0.000000176 -0.000002068 -0.000005675 33 1 -0.000001709 -0.000000399 0.000004331 34 1 0.000002557 -0.000005154 -0.000004127 35 1 0.000001345 0.000001897 -0.000002878 36 1 0.000003578 0.000002319 -0.000000919 37 1 -0.000000560 0.000003427 -0.000003553 38 1 -0.000003394 -0.000000032 0.000003745 39 1 -0.000000782 0.000003000 0.000002725 40 1 -0.000003271 -0.000003400 -0.000001404 41 1 -0.000000285 0.000003087 -0.000001771 42 1 0.000003203 -0.000001624 0.000004181 43 1 0.000003489 -0.000005198 -0.000002302 44 1 0.000001358 -0.000001587 0.000004706 45 1 -0.000000144 -0.000000879 -0.000003087 46 1 0.000004816 0.000003598 0.000002238 47 1 0.000000109 0.000000324 0.000000313 48 1 -0.000001200 0.000005327 -0.000002112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023432 RMS 0.000006540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017151 RMS 0.000003613 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.27D-08 DEPred=-3.78D-08 R= 5.99D-01 Trust test= 5.99D-01 RLast= 2.74D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00249 0.00432 0.00576 0.00722 Eigenvalues --- 0.00987 0.01099 0.01344 0.01442 0.01591 Eigenvalues --- 0.01759 0.01851 0.01884 0.02107 0.02117 Eigenvalues --- 0.02178 0.02187 0.02198 0.02206 0.02225 Eigenvalues --- 0.02227 0.02239 0.02251 0.02256 0.02260 Eigenvalues --- 0.02285 0.02292 0.02315 0.02320 0.02332 Eigenvalues --- 0.02419 0.02447 0.02534 0.02547 0.03081 Eigenvalues --- 0.03348 0.03987 0.04949 0.05062 0.05555 Eigenvalues --- 0.05591 0.05676 0.05746 0.05916 0.06197 Eigenvalues --- 0.06957 0.07624 0.08202 0.09257 0.12881 Eigenvalues --- 0.15326 0.15477 0.15973 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16027 0.16060 0.16109 0.16594 0.16925 Eigenvalues --- 0.17983 0.18919 0.19693 0.21872 0.22143 Eigenvalues --- 0.22470 0.22789 0.23011 0.23438 0.23950 Eigenvalues --- 0.24268 0.24613 0.24711 0.24957 0.25000 Eigenvalues --- 0.25058 0.25291 0.25684 0.26157 0.27128 Eigenvalues --- 0.28181 0.28339 0.29295 0.29846 0.30410 Eigenvalues --- 0.31755 0.32565 0.33326 0.34504 0.34931 Eigenvalues --- 0.34971 0.35052 0.35170 0.35290 0.35868 Eigenvalues --- 0.35933 0.35938 0.35973 0.36028 0.36054 Eigenvalues --- 0.36141 0.36292 0.36356 0.36489 0.36601 Eigenvalues --- 0.37815 0.41028 0.41632 0.42177 0.42901 Eigenvalues --- 0.43483 0.45139 0.45643 0.46123 0.47082 Eigenvalues --- 0.47158 0.47384 0.48010 0.48094 0.48363 Eigenvalues --- 0.48916 0.49400 0.50444 0.52346 0.52874 Eigenvalues --- 0.53522 0.54365 0.56083 0.57507 0.61502 Eigenvalues --- 0.65552 0.65885 1.28905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-2.28906333D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.09090 0.18997 -0.38382 0.10295 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022665 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 0.00000 -0.00004 0.00002 -0.00002 3.29428 R2 3.23201 0.00001 0.00002 0.00000 0.00002 3.23204 R3 2.55489 -0.00000 -0.00001 -0.00001 -0.00001 2.55488 R4 2.53269 -0.00001 -0.00000 -0.00001 -0.00001 2.53268 R5 2.65777 -0.00000 0.00001 -0.00000 0.00001 2.65777 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55151 -0.00000 0.00001 -0.00001 0.00001 2.55152 R8 2.73095 -0.00001 -0.00001 -0.00001 -0.00002 2.73093 R9 2.53006 0.00001 -0.00000 0.00001 0.00001 2.53007 R10 2.44765 0.00000 -0.00000 0.00001 0.00001 2.44766 R11 2.59990 -0.00000 -0.00002 0.00001 -0.00001 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00001 2.49501 R13 2.49651 -0.00000 -0.00000 -0.00000 -0.00000 2.49650 R14 2.55512 0.00000 -0.00001 0.00001 -0.00001 2.55511 R15 2.19125 0.00001 -0.00001 0.00001 0.00000 2.19126 R16 2.93565 0.00000 -0.00001 0.00001 -0.00001 2.93564 R17 2.91669 0.00000 0.00000 0.00002 0.00002 2.91672 R18 2.88447 0.00001 0.00000 0.00003 0.00003 2.88450 R19 2.88372 0.00001 0.00002 0.00001 0.00003 2.88375 R20 2.83487 0.00000 0.00000 0.00001 0.00001 2.83488 R21 2.06060 -0.00000 0.00001 -0.00001 -0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 0.00000 -0.00001 -0.00001 2.05127 R24 2.62679 0.00000 0.00002 0.00000 0.00002 2.62680 R25 2.63089 0.00001 -0.00002 0.00001 -0.00001 2.63088 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05733 -0.00000 0.00000 -0.00001 -0.00001 2.05732 R28 2.05688 -0.00000 -0.00000 -0.00001 -0.00001 2.05687 R29 2.60851 -0.00001 -0.00001 -0.00002 -0.00002 2.60849 R30 2.62324 0.00000 0.00001 0.00000 0.00001 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00001 -0.00001 0.00000 2.58624 R33 2.77125 0.00001 0.00001 0.00002 0.00003 2.77128 R34 2.61397 0.00001 0.00001 0.00002 0.00003 2.61400 R35 2.03879 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61178 -0.00000 -0.00001 0.00000 -0.00001 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03546 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 -0.00000 0.00000 0.00000 2.64392 R41 2.64317 0.00002 -0.00000 0.00003 0.00003 2.64319 R42 2.03535 -0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00001 -0.00000 -0.00001 2.60995 R44 2.04210 -0.00000 0.00001 -0.00001 -0.00000 2.04209 R45 2.61164 -0.00001 -0.00000 -0.00001 -0.00001 2.61163 R46 2.04014 -0.00001 0.00000 -0.00001 -0.00001 2.04013 R47 2.64372 0.00001 0.00000 0.00002 0.00002 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64140 0.00000 -0.00001 0.00001 0.00000 2.64141 R50 2.04157 0.00000 0.00000 0.00000 0.00001 2.04158 R51 2.69608 -0.00001 0.00001 -0.00002 -0.00001 2.69607 A1 1.56026 0.00000 0.00001 0.00001 0.00001 1.56028 A2 1.86452 -0.00001 0.00000 -0.00002 -0.00002 1.86450 A3 2.09305 0.00000 0.00001 -0.00000 0.00001 2.09306 A4 1.91281 0.00000 -0.00001 0.00001 0.00000 1.91281 A5 2.26846 -0.00001 -0.00002 -0.00002 -0.00004 2.26842 A6 1.95337 0.00000 -0.00000 0.00000 0.00000 1.95337 A7 1.79043 -0.00000 0.00001 -0.00001 -0.00000 1.79043 A8 1.79168 -0.00000 0.00002 -0.00001 0.00001 1.79169 A9 1.87204 -0.00000 0.00001 -0.00001 -0.00001 1.87203 A10 1.89699 0.00000 -0.00001 0.00003 0.00003 1.89702 A11 1.92939 0.00000 -0.00002 0.00004 0.00003 1.92942 A12 1.92144 -0.00000 -0.00000 -0.00002 -0.00002 1.92141 A13 1.91212 0.00000 0.00003 -0.00003 -0.00000 1.91212 A14 1.93095 -0.00000 -0.00001 -0.00001 -0.00002 1.93093 A15 1.93898 0.00000 -0.00001 0.00000 -0.00000 1.93898 A16 1.94821 -0.00000 0.00000 -0.00001 -0.00000 1.94821 A17 1.85395 -0.00000 0.00003 -0.00002 0.00001 1.85396 A18 1.92366 0.00000 0.00001 -0.00000 0.00000 1.92366 A19 1.91279 -0.00000 -0.00001 -0.00001 -0.00001 1.91278 A20 1.88398 0.00000 -0.00002 0.00003 0.00001 1.88399 A21 1.92840 0.00000 0.00000 0.00003 0.00003 1.92842 A22 1.90168 -0.00000 0.00001 -0.00000 0.00000 1.90168 A23 1.88099 0.00000 0.00000 0.00000 0.00000 1.88100 A24 1.89108 0.00000 -0.00001 0.00004 0.00003 1.89111 A25 1.95430 -0.00001 -0.00002 -0.00004 -0.00006 1.95424 A26 1.90681 -0.00000 0.00002 -0.00002 -0.00000 1.90681 A27 2.13827 -0.00000 0.00001 -0.00002 -0.00001 2.13825 A28 2.11111 0.00000 -0.00001 0.00002 0.00001 2.11112 A29 2.03380 0.00000 0.00001 -0.00000 0.00001 2.03381 A30 1.91707 0.00000 -0.00001 0.00001 -0.00000 1.91707 A31 1.93003 -0.00000 -0.00001 -0.00000 -0.00001 1.93001 A32 1.92171 -0.00000 0.00001 -0.00002 -0.00001 1.92170 A33 1.90157 0.00000 -0.00000 0.00001 0.00001 1.90158 A34 1.89802 0.00000 0.00001 0.00000 0.00001 1.89803 A35 1.89491 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00001 -0.00001 -0.00000 1.98686 A37 2.11705 0.00001 -0.00002 0.00003 0.00001 2.11705 A38 2.17927 -0.00000 0.00001 -0.00002 -0.00001 2.17926 A39 2.07531 -0.00000 0.00001 -0.00001 0.00000 2.07531 A40 2.04811 0.00000 0.00000 0.00001 0.00002 2.04813 A41 2.15973 -0.00000 -0.00002 -0.00000 -0.00002 2.15972 A42 2.12925 0.00000 0.00000 0.00000 0.00001 2.12925 A43 2.05996 -0.00000 -0.00001 -0.00000 -0.00001 2.05995 A44 2.09396 0.00000 0.00001 -0.00000 0.00000 2.09396 A45 2.00003 0.00000 0.00001 0.00000 0.00001 2.00004 A46 2.07559 0.00001 -0.00002 0.00004 0.00002 2.07561 A47 2.20756 -0.00001 0.00001 -0.00004 -0.00003 2.20753 A48 2.04396 0.00000 0.00001 0.00001 0.00002 2.04397 A49 2.11344 0.00000 -0.00000 0.00001 0.00001 2.11345 A50 2.12579 -0.00000 -0.00001 -0.00002 -0.00003 2.12576 A51 2.06684 -0.00000 -0.00000 -0.00000 -0.00001 2.06683 A52 2.12232 0.00000 0.00001 -0.00000 0.00000 2.12232 A53 2.09403 0.00000 -0.00000 0.00001 0.00001 2.09404 A54 1.92595 -0.00000 -0.00001 -0.00000 -0.00001 1.92594 A55 2.14137 -0.00000 0.00003 -0.00001 0.00002 2.14139 A56 2.21584 0.00000 -0.00002 0.00002 -0.00001 2.21584 A57 1.92424 -0.00000 -0.00002 -0.00000 -0.00002 1.92422 A58 2.10745 0.00000 0.00002 0.00000 0.00003 2.10747 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00001 2.25150 A60 2.06728 -0.00000 -0.00001 -0.00001 -0.00002 2.06726 A61 2.08311 0.00000 0.00001 0.00001 0.00002 2.08313 A62 2.13279 -0.00000 0.00000 -0.00000 -0.00000 2.13279 A63 2.12408 -0.00001 0.00001 -0.00003 -0.00002 2.12406 A64 2.08443 0.00000 -0.00002 0.00002 0.00001 2.08444 A65 2.07468 0.00000 0.00000 0.00001 0.00001 2.07469 A66 2.00369 0.00000 -0.00001 0.00001 -0.00000 2.00369 A67 2.12319 -0.00001 0.00000 -0.00002 -0.00002 2.12317 A68 2.15629 0.00000 0.00001 0.00001 0.00002 2.15632 A69 2.10857 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00001 2.07493 A72 2.10902 -0.00000 -0.00001 0.00000 -0.00001 2.10901 A73 2.07361 0.00000 -0.00001 0.00001 0.00000 2.07361 A74 2.10055 0.00000 0.00002 -0.00001 0.00001 2.10056 A75 2.09044 -0.00000 0.00001 -0.00001 -0.00001 2.09044 A76 2.09977 0.00000 0.00001 -0.00000 0.00001 2.09978 A77 2.09296 0.00000 -0.00001 0.00001 0.00000 2.09297 A78 2.08993 -0.00000 0.00001 -0.00002 -0.00000 2.08993 A79 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A80 2.09252 0.00000 -0.00001 0.00001 0.00000 2.09252 A81 2.09373 0.00001 -0.00001 0.00002 0.00001 2.09374 A82 2.09419 -0.00000 0.00001 -0.00001 -0.00000 2.09419 A83 2.09527 -0.00000 0.00000 -0.00001 -0.00001 2.09526 A84 3.14170 0.00001 -0.00002 0.00008 0.00006 3.14175 A85 3.14212 -0.00001 -0.00022 0.00024 0.00002 3.14214 D1 0.00579 -0.00001 0.00001 -0.00024 -0.00023 0.00556 D2 -3.13045 -0.00000 0.00000 -0.00012 -0.00012 -3.13057 D3 -0.00510 0.00001 -0.00000 0.00023 0.00023 -0.00487 D4 3.13781 0.00000 -0.00001 0.00012 0.00010 3.13792 D5 -2.88956 0.00000 0.00004 -0.00008 -0.00004 -2.88960 D6 -0.81261 -0.00000 0.00004 -0.00009 -0.00005 -0.81266 D7 1.30984 -0.00000 0.00001 -0.00006 -0.00004 1.30980 D8 3.02713 -0.00000 -0.00014 -0.00003 -0.00016 3.02697 D9 0.01445 -0.00000 -0.00002 0.00003 0.00001 0.01446 D10 -1.01134 -0.00000 0.00006 -0.00006 0.00000 -1.01134 D11 1.06437 0.00000 0.00006 -0.00000 0.00006 1.06443 D12 3.13152 0.00000 0.00009 -0.00003 0.00006 3.13158 D13 1.97155 -0.00000 -0.00008 -0.00013 -0.00021 1.97135 D14 -2.23592 -0.00000 -0.00008 -0.00007 -0.00015 -2.23607 D15 -0.16877 -0.00000 -0.00005 -0.00010 -0.00015 -0.16892 D16 -0.02084 0.00000 0.00002 0.00002 0.00004 -0.02080 D17 3.12713 0.00000 0.00002 0.00003 0.00005 3.12718 D18 -3.01653 0.00001 0.00015 0.00008 0.00023 -3.01630 D19 0.13145 0.00000 0.00015 0.00009 0.00024 0.13169 D20 -0.00472 0.00000 -0.00001 0.00017 0.00016 -0.00456 D21 3.13131 0.00000 -0.00001 0.00005 0.00004 3.13135 D22 0.00064 0.00000 0.00001 0.00002 0.00003 0.00067 D23 -3.13916 -0.00000 -0.00000 -0.00004 -0.00004 -3.13920 D24 -0.00381 -0.00000 0.00002 -0.00007 -0.00005 -0.00386 D25 3.13248 0.00000 -0.00001 0.00002 0.00001 3.13249 D26 0.01709 -0.00000 -0.00001 -0.00006 -0.00007 0.01702 D27 -3.13122 -0.00000 -0.00001 -0.00007 -0.00008 -3.13130 D28 -0.00814 0.00000 -0.00000 0.00008 0.00008 -0.00806 D29 3.13887 0.00000 0.00002 -0.00001 0.00001 3.13888 D30 -0.92532 -0.00000 0.00010 -0.00001 0.00009 -0.92523 D31 1.22950 -0.00000 0.00010 -0.00001 0.00009 1.22959 D32 -3.00433 -0.00000 0.00009 0.00001 0.00010 -3.00423 D33 -2.98646 -0.00000 0.00010 -0.00003 0.00007 -2.98639 D34 -0.83164 -0.00000 0.00010 -0.00003 0.00007 -0.83157 D35 1.21771 -0.00000 0.00009 -0.00001 0.00008 1.21780 D36 1.16951 0.00000 0.00009 0.00002 0.00012 1.16963 D37 -2.95886 0.00000 0.00010 0.00002 0.00012 -2.95874 D38 -0.90950 0.00000 0.00009 0.00004 0.00013 -0.90937 D39 1.28799 0.00000 -0.00007 0.00001 -0.00006 1.28793 D40 -0.79414 0.00000 -0.00007 -0.00003 -0.00010 -0.79424 D41 -2.89831 0.00000 -0.00008 0.00000 -0.00008 -2.89839 D42 -2.94951 -0.00000 -0.00006 0.00000 -0.00006 -2.94957 D43 1.25155 -0.00000 -0.00007 -0.00003 -0.00010 1.25144 D44 -0.85262 0.00000 -0.00008 -0.00001 -0.00008 -0.85271 D45 -0.83351 -0.00000 -0.00003 -0.00006 -0.00009 -0.83360 D46 -2.91564 -0.00000 -0.00004 -0.00010 -0.00014 -2.91578 D47 1.26337 -0.00000 -0.00005 -0.00007 -0.00011 1.26326 D48 -3.03985 -0.00000 0.00003 -0.00016 -0.00013 -3.03998 D49 0.10144 -0.00000 0.00000 -0.00014 -0.00014 0.10130 D50 1.18393 -0.00000 0.00002 -0.00015 -0.00013 1.18379 D51 -1.95797 -0.00000 -0.00001 -0.00013 -0.00015 -1.95811 D52 -0.93757 0.00000 0.00000 -0.00010 -0.00009 -0.93767 D53 2.20372 0.00000 -0.00002 -0.00008 -0.00010 2.20362 D54 1.12627 -0.00000 0.00001 0.00006 0.00008 1.12635 D55 -0.97311 -0.00000 0.00003 0.00005 0.00008 -0.97303 D56 -3.06718 -0.00000 0.00003 0.00006 0.00009 -3.06710 D57 -1.04253 0.00000 0.00001 0.00007 0.00008 -1.04245 D58 3.14128 0.00000 0.00003 0.00005 0.00008 3.14136 D59 1.04720 0.00000 0.00002 0.00007 0.00009 1.04729 D60 -3.11352 -0.00000 0.00004 0.00004 0.00008 -3.11344 D61 1.07028 -0.00000 0.00006 0.00002 0.00008 1.07036 D62 -1.02380 -0.00000 0.00005 0.00003 0.00009 -1.02371 D63 1.84527 -0.00000 0.00004 -0.00030 -0.00027 1.84501 D64 -1.29036 -0.00000 0.00003 -0.00017 -0.00014 -1.29050 D65 -2.27444 -0.00000 0.00004 -0.00031 -0.00027 -2.27471 D66 0.87312 0.00000 0.00003 -0.00018 -0.00015 0.87297 D67 -0.18589 -0.00000 0.00002 -0.00030 -0.00028 -0.18617 D68 2.96166 0.00000 0.00001 -0.00017 -0.00016 2.96150 D69 0.00557 0.00000 -0.00002 0.00002 0.00000 0.00558 D70 3.13874 -0.00000 -0.00003 0.00001 -0.00002 3.13872 D71 -3.13573 0.00000 0.00001 0.00001 0.00002 -3.13572 D72 -0.00256 -0.00000 0.00000 -0.00001 -0.00001 -0.00257 D73 -3.14052 -0.00000 0.00002 -0.00001 0.00001 -3.14051 D74 0.00756 -0.00000 0.00002 -0.00002 0.00000 0.00757 D75 0.00079 -0.00000 -0.00001 0.00001 0.00000 0.00079 D76 -3.13431 -0.00000 -0.00000 -0.00000 -0.00001 -3.13432 D77 3.13581 -0.00000 -0.00000 -0.00001 -0.00001 3.13579 D78 -0.00296 -0.00000 -0.00000 -0.00001 -0.00001 -0.00297 D79 0.00251 0.00000 0.00000 0.00001 0.00001 0.00252 D80 -3.13625 0.00000 0.00000 0.00001 0.00001 -3.13624 D81 0.00088 0.00000 0.00001 -0.00001 0.00000 0.00088 D82 -3.14062 -0.00000 -0.00001 0.00000 -0.00001 -3.14063 D83 3.13585 0.00000 0.00001 0.00000 0.00001 3.13587 D84 -0.00564 0.00000 -0.00002 0.00002 0.00000 -0.00564 D85 0.00371 -0.00001 -0.00000 -0.00020 -0.00020 0.00351 D86 -3.13935 -0.00000 0.00001 -0.00006 -0.00006 -3.13940 D87 -3.13983 -0.00000 0.00001 -0.00014 -0.00013 -3.13996 D88 0.00029 -0.00000 0.00002 -0.00001 0.00001 0.00031 D89 -3.06975 0.00000 -0.00011 -0.00001 -0.00012 -3.06988 D90 0.07152 0.00000 -0.00011 0.00000 -0.00011 0.07142 D91 0.07387 -0.00000 -0.00012 -0.00007 -0.00020 0.07367 D92 -3.06804 -0.00000 -0.00012 -0.00006 -0.00018 -3.06822 D93 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D94 -0.00067 -0.00000 0.00000 -0.00001 -0.00001 -0.00068 D95 -0.00257 -0.00000 0.00000 -0.00000 0.00000 -0.00257 D96 3.13807 -0.00000 0.00000 -0.00001 -0.00001 3.13807 D97 3.13969 -0.00000 -0.00001 0.00001 -0.00001 3.13968 D98 -0.00095 0.00000 -0.00001 0.00001 0.00000 -0.00095 D99 -0.00200 -0.00000 0.00001 -0.00001 0.00000 -0.00200 D100 3.14055 0.00000 0.00001 -0.00000 0.00001 3.14056 D101 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D102 0.00743 -0.00000 -0.00001 -0.00001 -0.00002 0.00741 D103 0.00232 -0.00000 -0.00000 -0.00001 -0.00001 0.00231 D104 -3.13385 -0.00000 -0.00001 -0.00002 -0.00003 -3.13388 D105 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 -0.00001 0.00001 0.00000 0.00046 D107 -0.00147 0.00000 0.00000 0.00001 0.00002 -0.00145 D108 -3.14144 0.00000 -0.00001 0.00002 0.00001 -3.14143 D109 -0.00171 -0.00000 -0.00000 0.00000 0.00000 -0.00171 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00001 -3.14039 D111 3.13454 0.00000 0.00001 0.00002 0.00002 3.13456 D112 -0.00414 0.00000 0.00001 0.00001 0.00001 -0.00413 D113 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D114 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 -0.00000 0.00001 -0.00002 -0.00001 3.13997 D116 -0.00102 -0.00000 0.00001 -0.00001 -0.00000 -0.00102 D117 0.00023 0.00000 0.00001 -0.00000 0.00000 0.00023 D118 -3.13993 0.00000 0.00001 -0.00001 -0.00000 -3.13993 D119 3.13892 0.00000 0.00000 0.00001 0.00001 3.13893 D120 -0.00124 0.00000 0.00001 -0.00001 0.00001 -0.00124 D121 0.00061 -0.00000 -0.00001 0.00000 -0.00000 0.00060 D122 3.14077 -0.00000 -0.00001 0.00002 0.00000 3.14077 D123 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 -3.14159 D124 -0.00142 -0.00000 -0.00001 0.00001 -0.00000 -0.00142 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.000919 0.000006 NO RMS Displacement 0.000227 0.000004 NO Predicted change in Energy=-1.118256D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746624 -1.564760 2.599697 2 9 0 -3.557458 -0.955080 1.730004 3 9 0 -6.923384 -0.957119 -1.512398 4 8 0 -0.782841 0.322731 -1.210538 5 7 0 -2.190251 1.985933 0.815280 6 7 0 1.565125 -1.041337 0.233720 7 7 0 -1.982497 2.729108 -0.292686 8 7 0 -3.805662 3.455061 0.811040 9 7 0 8.666871 0.761517 -1.745322 10 6 0 -1.503978 -0.181728 -0.113481 11 6 0 -0.863075 -1.543123 0.272696 12 6 0 -1.380785 0.813927 1.059448 13 6 0 -2.968625 -0.394197 -0.487117 14 6 0 -0.774620 -2.470969 -0.935608 15 6 0 0.493382 -1.361117 0.886994 16 6 0 -3.929598 -0.773061 0.443055 17 6 0 -3.407297 -0.213573 -1.795997 18 6 0 2.658275 -0.932667 1.061996 19 6 0 -5.260579 -0.968934 0.134027 20 6 0 -4.734076 -0.399629 -2.159389 21 6 0 -3.285745 2.421970 1.449549 22 6 0 2.398953 -1.180105 2.382804 23 6 0 -5.637235 -0.774506 -1.182696 24 6 0 3.955654 -0.572874 0.480647 25 6 0 -2.976284 3.597168 -0.247321 26 6 0 5.120913 -0.528920 1.253771 27 6 0 4.036817 -0.265003 -0.881351 28 6 0 6.332948 -0.185368 0.687682 29 6 0 5.244161 0.079172 -1.459134 30 6 0 6.400935 0.121175 -0.675633 31 6 0 7.650925 0.474675 -1.265571 32 1 0 -1.516421 -1.984717 1.025794 33 1 0 -0.338420 1.115604 1.144888 34 1 0 -1.705091 0.377060 1.998729 35 1 0 -0.101670 -2.047982 -1.677076 36 1 0 -1.756314 -2.607408 -1.386055 37 1 0 -0.393902 -3.444609 -0.632616 38 1 0 -1.026842 1.258842 -1.301087 39 1 0 -2.679568 0.074162 -2.539774 40 1 0 -5.971746 -1.258486 0.891914 41 1 0 -5.067111 -0.258630 -3.176603 42 1 0 -3.653108 1.968493 2.354856 43 1 0 3.073656 -1.158924 3.221082 44 1 0 -3.098292 4.356471 -1.001400 45 1 0 5.086045 -0.769373 2.306732 46 1 0 3.137028 -0.299079 -1.476948 47 1 0 7.227803 -0.155079 1.291995 48 1 0 5.297958 0.316103 -2.511817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433193 0.000000 3 F 8.723966 4.673610 0.000000 4 O 4.518824 4.240058 6.279762 0.000000 5 N 4.941336 3.369797 6.040049 2.975060 0.000000 6 N 2.557687 5.337337 8.666649 3.075631 4.858541 7 N 5.852459 4.488320 6.283975 2.841175 1.350207 8 N 7.008652 4.511701 5.880977 4.799553 2.183554 9 N 9.328508 12.824150 15.686428 9.474997 11.221986 10 C 3.786730 2.865885 5.650501 1.406432 2.456078 11 C 2.829582 3.119173 6.344864 2.384918 3.809204 12 C 3.543499 2.883910 6.361713 2.398259 1.445147 13 C 4.970082 2.361554 4.124100 2.411427 2.822609 14 C 3.953958 4.140966 6.358595 2.807208 4.993355 15 C 1.743259 4.157504 7.805685 2.977201 4.290661 16 C 5.210081 1.351983 3.580563 3.719840 3.282671 17 C 6.197007 3.606254 3.605018 2.741926 3.624610 18 C 2.533470 6.251566 9.921506 4.310651 5.664565 19 C 6.520815 2.334085 2.340038 4.850402 4.315351 20 C 7.351496 4.101260 2.349993 4.127273 4.583733 21 C 5.785918 3.399552 5.781332 4.212765 1.338854 22 C 1.710319 5.996301 10.105854 5.029357 5.791522 23 C 7.462215 3.583559 1.340236 4.976932 4.847022 24 C 3.971409 7.625866 11.066768 5.110337 6.665705 25 C 6.972163 4.997054 6.158048 4.057206 2.083998 26 C 4.692428 8.701870 12.365279 6.453869 7.744022 27 C 4.963107 8.060297 11.000148 4.866507 6.835323 28 C 6.063459 9.974920 13.459803 7.382130 8.796349 29 C 6.277297 9.418534 12.211711 6.037041 8.004947 30 C 6.748436 10.301214 13.394043 7.206482 8.916761 31 C 8.171228 11.689548 14.646551 8.435314 10.171656 32 H 2.788352 2.392049 6.060827 3.296003 4.032917 33 H 3.236995 3.871990 7.397237 2.524715 2.072533 34 H 3.184766 2.297407 6.429513 3.339594 2.055335 35 H 4.386786 4.974445 6.910346 2.510365 5.181358 36 H 4.820584 3.960320 5.425683 3.092600 5.112041 37 H 3.909281 4.667742 7.042426 3.831203 5.900344 38 H 5.131668 4.526918 6.302726 0.971617 2.522140 39 H 6.390542 4.478955 4.486538 2.329428 3.892389 40 H 6.938791 2.573564 2.603297 5.817670 4.983154 41 H 8.298863 5.180626 2.589057 4.749565 5.408282 42 H 5.648138 2.991131 5.848894 4.864051 2.123805 43 H 2.442519 6.799745 11.062882 6.058640 6.586860 44 H 7.925418 5.990324 6.567091 4.655761 3.121589 45 H 4.421429 8.664713 12.603467 6.928758 7.922160 46 H 4.892342 7.451914 10.081973 3.977813 6.233418 47 H 6.760396 10.823757 14.448667 8.406032 9.670105 48 H 7.097877 9.900877 12.328064 6.218480 8.362487 6 7 8 9 10 6 N 0.000000 7 N 5.203746 0.000000 8 N 7.028246 2.251477 0.000000 9 N 7.589577 10.926600 13.013617 0.000000 10 C 3.206068 2.955344 4.402127 10.344021 0.000000 11 C 2.479812 4.452496 5.824987 10.010177 1.553476 12 C 3.578018 2.420380 3.594068 10.431916 1.543459 13 C 4.636086 3.281049 4.147605 11.760252 1.526414 14 C 2.980870 5.377092 6.881557 10.012310 2.539386 15 C 1.295245 4.924587 6.456246 8.845371 2.526135 16 C 5.505249 4.074028 4.245915 12.876915 2.557937 17 C 5.434145 3.598523 4.518209 12.113584 2.540571 18 C 1.375800 6.064695 7.816496 6.845037 4.389761 19 C 6.826816 4.960183 4.706045 14.159812 3.846168 20 C 6.768950 4.565606 4.954194 13.457529 3.829719 21 C 6.083064 2.197310 1.321092 12.483161 3.520937 22 C 2.309348 6.452697 7.902686 7.752297 4.739311 23 C 7.345163 5.140480 5.021840 14.397339 4.310269 24 C 2.448481 6.838331 8.750511 5.378763 5.505776 25 C 6.509341 1.320303 1.352106 12.076753 4.057789 26 C 3.734528 7.966473 9.785287 4.820125 6.773411 27 C 2.820521 6.748582 8.843502 4.820538 5.594369 28 C 4.865275 8.865772 10.773084 3.501898 7.877772 29 C 4.201975 7.785071 9.922177 3.501777 6.885944 30 C 5.056028 8.788054 10.839724 2.586259 7.930663 31 C 6.448498 9.941418 12.018668 1.159562 9.250428 32 H 3.318625 4.916885 5.905753 10.905059 2.132808 33 H 3.017632 2.715327 4.195984 9.464351 2.150602 34 H 3.977614 3.295400 3.911150 11.033735 2.194111 35 H 2.728128 5.317389 7.084755 9.207891 2.809662 36 H 4.013503 5.452066 6.766135 10.959996 2.750826 37 H 3.219323 6.383883 7.831327 10.051229 3.485421 38 H 3.790085 2.022827 4.123869 9.716622 1.926995 39 H 5.191727 3.547401 4.891474 11.394968 2.708208 40 H 7.568672 5.763531 5.188062 15.010813 4.704378 41 H 7.498632 5.172852 5.593215 13.845993 4.699420 42 H 6.386567 3.221638 2.148610 13.040327 3.915980 43 H 3.348704 7.282035 8.626828 7.722520 5.747082 44 H 7.239427 2.096565 2.144260 12.324617 4.891368 45 H 4.094901 8.304253 9.957177 5.620061 7.044938 46 H 2.438896 6.064811 8.217627 5.637025 4.838569 47 H 5.828492 9.780561 11.619026 3.483728 8.844211 48 H 4.828526 7.984495 10.186772 3.483601 7.229536 11 12 13 14 15 11 C 0.000000 12 C 2.538245 0.000000 13 C 2.516086 2.524413 0.000000 14 C 1.526015 3.890787 3.054143 0.000000 15 C 1.500155 2.876293 3.848196 2.482233 0.000000 16 C 3.166319 3.065113 1.390045 3.838943 4.483932 17 C 3.538398 3.649119 1.392202 3.573108 4.871407 18 C 3.659994 4.400523 5.861033 4.259291 2.213810 19 C 4.436999 4.368958 2.443193 4.850161 5.816256 20 C 4.712458 4.803976 2.431735 4.633074 6.126273 21 C 4.793357 2.523262 3.432497 5.994629 5.376803 22 C 3.901944 4.473685 6.137181 4.769670 2.429282 23 C 5.049905 5.066329 2.783872 5.155974 6.497091 24 C 4.919836 5.543989 6.993865 5.289994 3.574042 25 C 5.581995 3.464058 3.998569 6.491792 6.157097 26 C 6.148108 6.641767 8.275836 6.581964 4.716049 27 C 5.193684 5.855015 7.017715 5.293312 4.109068 28 C 7.334744 7.787072 9.377795 7.640456 5.960088 29 C 6.552054 7.125519 8.283643 6.557669 5.490778 30 C 7.512328 8.002849 9.385617 7.633832 6.287939 31 C 8.884029 9.332342 10.683435 8.931714 7.696369 32 H 1.090423 2.802130 2.632024 2.152628 2.108898 33 H 2.846895 1.088502 3.443969 4.169202 2.625367 34 H 2.715748 1.085484 2.893231 4.193731 3.015045 35 H 2.153190 4.161156 3.517164 1.086993 2.720354 36 H 2.163800 4.222208 2.678823 1.088688 3.432365 37 H 2.157628 4.687445 3.994419 1.088451 2.727164 38 H 3.217860 2.428034 2.676866 3.756153 3.736705 39 H 3.718232 3.897241 2.125163 3.560881 4.885733 40 H 5.153927 5.039829 3.415766 5.640928 6.465944 41 H 5.587620 5.716948 3.413994 5.323719 6.974767 42 H 4.944807 2.859118 3.758673 6.230704 5.516729 43 H 4.933401 5.329807 7.130547 5.814530 3.485206 44 H 6.436204 4.443708 4.780182 7.212331 7.011203 45 H 6.334668 6.773658 8.533701 6.910542 4.843384 46 H 4.539794 5.299314 6.186099 4.506789 3.702028 47 H 8.272119 8.666074 10.353239 8.623476 6.853537 48 H 7.012031 7.589952 8.540512 6.865014 6.119554 16 17 18 19 20 16 C 0.000000 17 C 2.366258 0.000000 18 C 6.618808 6.743618 0.000000 19 C 1.380353 2.780327 7.973122 0.000000 20 C 2.749427 1.388168 8.081355 2.420965 0.000000 21 C 3.411129 4.182634 6.836311 4.138695 4.804531 22 C 6.631656 7.218664 1.368578 7.985613 8.492394 23 C 2.357772 2.379791 8.595297 1.383268 1.382085 24 C 7.887882 7.715262 1.466497 9.231249 9.083568 25 C 4.525962 4.135930 7.347242 5.119836 4.766574 26 C 9.090028 9.062610 2.502874 10.450971 10.430109 27 C 8.091720 7.500271 2.474420 9.379130 8.864539 28 C 10.282270 10.051957 3.768527 11.633159 11.429380 29 C 9.407575 8.662961 3.750563 10.676434 10.014230 30 C 10.429335 9.877687 4.258808 11.740307 11.245498 31 C 11.772203 11.092309 5.685485 13.067127 12.447954 32 H 2.762447 3.830779 4.305369 3.980676 4.796998 33 H 4.117789 4.453485 3.630766 5.440109 5.704031 34 H 2.948107 4.200750 4.651001 4.234419 5.202686 35 H 4.557785 3.782376 4.045211 5.573040 4.940534 36 H 3.381366 2.936707 5.318487 4.156335 3.786740 37 H 4.560195 4.568764 4.300853 5.513733 5.517250 38 H 3.949260 2.842448 4.895606 4.994704 4.150999 39 H 3.343296 1.079623 6.517593 3.859907 2.142469 40 H 2.146504 3.859159 8.637843 1.078884 3.402927 41 H 3.828903 2.159417 8.837513 3.391494 1.079591 42 H 3.353737 4.695893 7.065533 4.018024 5.211036 43 H 7.543996 8.250305 2.210291 8.889627 9.512448 44 H 5.393479 4.648889 8.085212 5.858721 5.161125 45 H 9.206254 9.448712 2.733148 10.574171 10.794337 46 H 7.338138 6.552656 2.660240 8.576931 7.901272 47 H 11.206703 11.074496 4.640919 12.568330 12.452244 48 H 9.750146 8.750682 4.615138 10.960590 10.063706 21 22 23 24 25 21 C 0.000000 22 C 6.794240 0.000000 23 C 4.761898 8.801001 0.000000 24 C 7.895931 2.531847 9.738115 0.000000 25 C 2.087157 7.657223 5.202608 8.122251 0.000000 26 C 8.911676 3.017917 11.033332 1.399100 9.210997 27 C 8.140812 3.764932 9.692145 1.398717 8.031310 28 C 9.994894 4.397643 12.129743 2.417550 10.091759 29 C 9.311736 4.943832 10.918331 2.418297 9.023330 30 C 10.180463 5.202233 12.082090 2.792505 10.009906 31 C 11.435671 6.605464 13.347004 4.219201 11.123145 32 H 4.767490 4.221259 4.829404 5.677508 5.908423 33 H 3.238230 3.780995 6.088317 4.661678 3.880043 34 H 2.642295 4.406297 5.187420 5.937254 4.126714 35 H 6.316215 4.846540 5.701634 4.826344 6.494253 36 H 5.972809 5.788587 4.296794 6.344327 6.425093 37 H 6.864030 4.692629 5.909702 5.329621 7.510245 38 H 3.744530 5.590669 5.040263 5.599556 3.221570 39 H 4.668442 7.183059 3.362989 7.319001 4.213663 40 H 4.590350 8.502793 2.156418 9.959542 5.817906 41 H 5.635615 9.354049 2.137016 9.740868 5.274413 42 H 1.077116 6.822161 4.896435 8.237989 3.143565 43 H 7.510200 1.076282 9.768349 2.937918 8.441090 44 H 3.128032 8.504482 5.727654 8.732300 1.077062 45 H 9.000349 2.719366 11.276740 2.156613 9.517931 46 H 7.564423 4.027238 8.792059 2.139460 7.352912 47 H 10.825927 5.055525 13.115524 3.397027 10.980539 48 H 9.685404 5.882192 11.069528 3.398073 9.184575 26 27 28 29 30 26 C 0.000000 27 C 2.409079 0.000000 28 C 1.381128 2.782162 0.000000 29 C 2.782952 1.382016 2.421623 0.000000 30 C 2.404928 2.404269 1.399006 1.397772 0.000000 31 C 3.708807 3.708979 2.447022 2.446713 1.426697 32 H 6.798935 6.118257 8.060060 7.492661 8.367447 33 H 5.702685 5.015417 6.812394 6.246625 7.051389 34 H 6.926044 6.455742 8.163653 7.767731 8.539634 35 H 6.178413 4.575944 7.103923 5.757620 6.927626 36 H 7.654087 6.269127 8.694988 7.498646 8.630793 37 H 6.517122 5.459215 7.590543 6.699844 7.673752 38 H 6.893350 5.304613 7.759346 6.382951 7.540381 39 H 8.694952 6.926415 9.576496 7.997080 9.269994 40 H 11.122512 10.212874 12.353088 11.537474 12.547665 41 H 11.112925 9.388808 12.037417 10.458782 11.743730 42 H 9.188737 8.636925 10.350840 9.862932 10.662093 43 H 2.908346 4.307752 4.241334 5.305506 5.281461 44 H 9.823857 8.501895 10.603282 9.386231 10.405728 45 H 1.080630 3.393986 2.125360 3.863519 3.378833 46 H 3.383113 1.079591 3.861665 2.140887 3.387006 47 H 2.140141 3.862370 1.080221 3.399767 2.152111 48 H 3.863297 2.141631 3.399922 1.080357 2.150843 31 32 33 34 35 31 C 0.000000 32 H 9.764179 0.000000 33 H 8.369631 3.318713 0.000000 34 H 9.909602 2.561287 1.772648 0.000000 35 H 8.163079 3.051397 4.245916 4.686505 0.000000 36 H 9.899995 2.502460 4.719843 4.512919 1.770734 37 H 8.971101 2.478236 4.894705 4.821654 1.768294 38 H 8.713198 4.021783 2.545041 3.482290 3.454330 39 H 10.416482 4.278454 4.488019 4.651813 3.448667 40 H 13.900926 4.516110 6.118387 4.701531 6.456067 41 H 12.881701 5.766013 6.551666 6.204139 5.486890 42 H 11.963283 4.686118 3.630234 2.540522 6.708297 43 H 6.614386 5.154612 4.596337 5.166218 5.904665 44 H 11.431701 6.842696 4.767250 5.174697 7.103048 45 H 4.570297 6.834502 5.858996 6.894106 6.664679 46 H 4.584609 5.546141 4.577564 5.998634 3.686174 47 H 2.667727 8.937555 7.673591 8.976593 8.131398 48 H 2.667344 8.015250 6.766051 8.330152 5.953291 36 37 38 39 40 36 H 0.000000 37 H 1.767694 0.000000 38 H 3.935384 4.792694 0.000000 39 H 3.061746 4.609043 2.381034 0.000000 40 H 4.977811 6.181882 5.966429 4.938711 0.000000 41 H 4.436688 6.201711 4.705748 2.493323 4.286130 42 H 6.207343 6.989211 4.557060 5.337947 4.234344 43 H 6.830258 5.665624 6.565796 8.234534 9.340996 44 H 7.102428 8.264779 3.738452 4.569474 6.585523 45 H 7.989551 6.769525 7.382235 9.192656 11.158659 46 H 5.411233 4.803615 4.449254 5.924669 9.460535 47 H 9.690213 8.521473 8.767120 10.625018 13.251628 48 H 7.718615 7.076131 6.508281 7.981244 11.877329 41 42 43 44 45 41 H 0.000000 42 H 6.128337 0.000000 43 H 10.392929 7.468629 0.000000 44 H 5.468721 4.156286 9.292033 0.000000 45 H 11.550515 9.158112 2.244437 10.207908 0.000000 46 H 8.378446 8.119763 4.776488 7.796122 4.282065 47 H 13.082201 11.137030 4.688925 11.499651 2.448301 48 H 10.402256 10.321651 6.323714 9.439436 4.943843 46 47 48 46 H 0.000000 47 H 4.941884 0.000000 48 H 2.473666 4.291305 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900571 0.0620358 0.0603216 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4033091571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3634934642 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000003 0.000004 0.000019 Rot= 1.000000 0.000010 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3099. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3635 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 394. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1295 811. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 5 cycles NFock= 5 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005455 -0.000012337 0.000003071 2 9 -0.000000706 -0.000002303 -0.000001277 3 9 0.000005134 0.000000331 0.000001939 4 8 -0.000002120 0.000000594 0.000006232 5 7 0.000010616 -0.000003690 -0.000000774 6 7 -0.000000348 -0.000002849 -0.000006285 7 7 0.000005354 -0.000001714 0.000004981 8 7 -0.000003589 0.000000962 0.000011473 9 7 0.000002423 0.000011223 -0.000003351 10 6 0.000000921 0.000007670 -0.000003704 11 6 0.000000658 -0.000004525 0.000001824 12 6 -0.000005158 0.000001500 -0.000003025 13 6 0.000000326 0.000000157 0.000003246 14 6 0.000001325 0.000001152 -0.000006177 15 6 -0.000002575 0.000005248 -0.000001329 16 6 -0.000005148 -0.000002916 0.000000108 17 6 -0.000002620 0.000001730 -0.000002955 18 6 -0.000000716 -0.000007626 -0.000001679 19 6 0.000008986 -0.000001140 0.000004667 20 6 0.000001197 0.000002431 0.000000683 21 6 -0.000012447 -0.000000263 -0.000000728 22 6 -0.000001277 0.000007599 -0.000003032 23 6 -0.000008568 -0.000000647 -0.000006647 24 6 0.000002223 0.000000315 0.000002103 25 6 -0.000003547 -0.000007645 0.000005770 26 6 -0.000000586 -0.000001563 0.000001934 27 6 0.000001278 0.000002949 -0.000005662 28 6 0.000004400 0.000001577 0.000002441 29 6 -0.000004003 0.000004379 -0.000003249 30 6 -0.000001156 0.000007526 -0.000003314 31 6 -0.000004150 -0.000008278 0.000007523 32 1 0.000002238 -0.000001628 -0.000005258 33 1 -0.000001192 -0.000000948 0.000001866 34 1 0.000002522 -0.000003493 -0.000000097 35 1 0.000001211 0.000001490 -0.000002883 36 1 0.000001700 0.000002128 -0.000001972 37 1 0.000000469 0.000001521 -0.000003584 38 1 0.000000228 0.000000041 0.000003966 39 1 -0.000000813 0.000002545 0.000000628 40 1 -0.000001571 -0.000003132 -0.000001725 41 1 0.000000324 0.000002712 -0.000000684 42 1 0.000002526 -0.000004389 0.000003128 43 1 0.000000434 -0.000003474 -0.000001097 44 1 -0.000000405 -0.000000343 0.000006428 45 1 0.000000577 -0.000001026 -0.000002959 46 1 0.000001322 0.000002975 -0.000000143 47 1 -0.000000493 0.000000293 -0.000000547 48 1 -0.000000654 0.000004881 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012447 RMS 0.000004008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008678 RMS 0.000002244 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -9.75D-09 DEPred=-1.12D-08 R= 8.72D-01 Trust test= 8.72D-01 RLast= 1.11D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00236 0.00418 0.00606 0.00718 Eigenvalues --- 0.00985 0.00997 0.01286 0.01366 0.01588 Eigenvalues --- 0.01776 0.01851 0.01906 0.02108 0.02117 Eigenvalues --- 0.02180 0.02187 0.02203 0.02223 0.02225 Eigenvalues --- 0.02232 0.02239 0.02255 0.02259 0.02285 Eigenvalues --- 0.02293 0.02315 0.02320 0.02332 0.02366 Eigenvalues --- 0.02405 0.02439 0.02537 0.02559 0.03294 Eigenvalues --- 0.03966 0.04239 0.04949 0.05093 0.05563 Eigenvalues --- 0.05673 0.05746 0.05815 0.05954 0.06215 Eigenvalues --- 0.07214 0.07385 0.08236 0.09260 0.12736 Eigenvalues --- 0.15330 0.15594 0.15973 0.15993 0.16000 Eigenvalues --- 0.16000 0.16002 0.16002 0.16005 0.16009 Eigenvalues --- 0.16026 0.16054 0.16082 0.16588 0.16977 Eigenvalues --- 0.18158 0.18961 0.19775 0.21972 0.22329 Eigenvalues --- 0.22751 0.22988 0.23319 0.23352 0.23994 Eigenvalues --- 0.24225 0.24604 0.24665 0.24943 0.24999 Eigenvalues --- 0.25064 0.25315 0.25730 0.25994 0.27495 Eigenvalues --- 0.28183 0.28770 0.29312 0.29755 0.30742 Eigenvalues --- 0.32047 0.32704 0.33426 0.34563 0.34937 Eigenvalues --- 0.34973 0.35034 0.35249 0.35318 0.35896 Eigenvalues --- 0.35934 0.35945 0.36025 0.36031 0.36052 Eigenvalues --- 0.36153 0.36211 0.36352 0.36507 0.36573 Eigenvalues --- 0.37462 0.40979 0.41514 0.42167 0.42895 Eigenvalues --- 0.43494 0.45097 0.46008 0.46331 0.46994 Eigenvalues --- 0.47069 0.47367 0.48006 0.48111 0.48320 Eigenvalues --- 0.48795 0.49413 0.50194 0.51028 0.52774 Eigenvalues --- 0.53406 0.53772 0.55613 0.57439 0.61548 Eigenvalues --- 0.65417 0.65774 1.28967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.73480678D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15951 -0.03845 -0.12106 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020348 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29428 0.00001 -0.00001 0.00002 0.00000 3.29428 R2 3.23204 -0.00000 0.00001 -0.00000 0.00001 3.23204 R3 2.55488 -0.00000 -0.00000 0.00000 -0.00000 2.55487 R4 2.53268 -0.00001 -0.00000 -0.00001 -0.00001 2.53267 R5 2.65777 -0.00001 0.00000 -0.00001 -0.00001 2.65776 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00001 0.00000 -0.00001 -0.00000 2.55152 R8 2.73093 -0.00001 -0.00000 -0.00001 -0.00002 2.73092 R9 2.53007 0.00001 0.00000 0.00001 0.00001 2.53008 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 -0.00001 0.00000 -0.00000 2.59988 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 -0.00000 -0.00000 -0.00001 -0.00001 2.49650 R14 2.55511 0.00000 -0.00000 0.00000 0.00000 2.55511 R15 2.19126 0.00001 -0.00000 0.00000 0.00000 2.19126 R16 2.93564 0.00001 -0.00000 0.00002 0.00001 2.93566 R17 2.91672 -0.00001 0.00001 -0.00001 -0.00000 2.91671 R18 2.88450 0.00000 0.00001 0.00001 0.00001 2.88452 R19 2.88375 0.00000 0.00001 0.00000 0.00001 2.88376 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83489 R21 2.06060 -0.00000 0.00000 -0.00000 -0.00000 2.06060 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05127 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62680 0.00000 0.00001 0.00000 0.00001 2.62681 R25 2.63088 0.00000 -0.00001 0.00001 -0.00000 2.63088 R26 2.05412 0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60849 -0.00000 -0.00000 -0.00001 -0.00001 2.60848 R30 2.62326 -0.00000 0.00001 -0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 0.00000 -0.00000 -0.00000 2.58624 R33 2.77128 0.00000 0.00001 0.00000 0.00001 2.77129 R34 2.61400 0.00000 0.00001 0.00001 0.00001 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00001 0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64391 R41 2.64319 0.00000 0.00000 0.00001 0.00001 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60995 0.00000 -0.00000 0.00000 -0.00000 2.60995 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00001 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00001 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69607 -0.00000 -0.00000 -0.00001 -0.00001 2.69606 A1 1.56028 -0.00000 0.00000 -0.00001 -0.00000 1.56028 A2 1.86450 -0.00000 -0.00000 -0.00000 -0.00001 1.86450 A3 2.09306 -0.00000 0.00000 -0.00001 -0.00001 2.09305 A4 1.91281 0.00000 0.00000 0.00000 0.00001 1.91282 A5 2.26842 -0.00000 -0.00001 -0.00000 -0.00001 2.26840 A6 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95337 A7 1.79043 -0.00000 -0.00000 -0.00001 -0.00001 1.79042 A8 1.79169 -0.00001 0.00001 -0.00001 -0.00000 1.79169 A9 1.87203 -0.00000 -0.00000 0.00000 0.00000 1.87203 A10 1.89702 -0.00000 0.00000 -0.00001 -0.00001 1.89701 A11 1.92942 0.00000 -0.00000 0.00001 0.00001 1.92943 A12 1.92141 0.00000 -0.00000 0.00001 0.00001 1.92143 A13 1.91212 0.00000 0.00001 -0.00001 0.00000 1.91212 A14 1.93093 -0.00000 -0.00000 -0.00001 -0.00001 1.93091 A15 1.93898 -0.00000 -0.00000 -0.00001 -0.00001 1.93897 A16 1.94821 0.00000 0.00000 0.00000 0.00001 1.94821 A17 1.85396 -0.00000 0.00001 0.00000 0.00001 1.85397 A18 1.92366 -0.00000 0.00000 -0.00001 -0.00001 1.92366 A19 1.91278 0.00000 -0.00001 -0.00000 -0.00001 1.91277 A20 1.88399 0.00000 -0.00001 0.00001 0.00001 1.88399 A21 1.92842 -0.00001 0.00001 -0.00002 -0.00001 1.92841 A22 1.90168 0.00000 0.00000 0.00000 0.00000 1.90169 A23 1.88100 0.00000 -0.00000 0.00002 0.00002 1.88101 A24 1.89111 0.00000 0.00000 0.00001 0.00001 1.89113 A25 1.95424 0.00000 -0.00001 -0.00000 -0.00001 1.95422 A26 1.90681 -0.00000 0.00000 -0.00001 -0.00000 1.90680 A27 2.13825 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91707 0.00000 -0.00000 0.00000 0.00000 1.91707 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00001 1.93001 A32 1.92170 -0.00000 0.00000 -0.00001 -0.00001 1.92169 A33 1.90158 0.00000 0.00000 0.00001 0.00001 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89804 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11705 0.00001 -0.00001 0.00002 0.00001 2.11707 A38 2.17926 -0.00001 0.00001 -0.00002 -0.00001 2.17925 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15972 -0.00000 -0.00001 -0.00000 -0.00001 2.15971 A42 2.12925 0.00000 0.00000 0.00000 0.00001 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00001 2.05994 A44 2.09396 -0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07561 0.00000 0.00000 0.00001 0.00001 2.07563 A47 2.20753 -0.00000 -0.00000 -0.00001 -0.00002 2.20751 A48 2.04397 0.00000 0.00000 0.00001 0.00001 2.04398 A49 2.11345 0.00000 0.00000 0.00001 0.00001 2.11346 A50 2.12576 -0.00000 -0.00001 -0.00001 -0.00002 2.12574 A51 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06682 A52 2.12232 -0.00000 0.00000 -0.00000 -0.00000 2.12232 A53 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A54 1.92594 0.00000 -0.00000 0.00000 -0.00000 1.92594 A55 2.14139 -0.00000 0.00001 -0.00001 -0.00000 2.14138 A56 2.21584 0.00000 -0.00001 0.00001 0.00001 2.21584 A57 1.92422 0.00000 -0.00001 0.00001 -0.00000 1.92421 A58 2.10747 -0.00000 0.00001 -0.00000 0.00000 2.10748 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25149 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00001 2.06726 A61 2.08313 0.00000 0.00000 0.00001 0.00001 2.08315 A62 2.13279 -0.00000 0.00000 -0.00001 -0.00001 2.13278 A63 2.12406 -0.00000 -0.00000 -0.00001 -0.00001 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00001 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00369 0.00001 -0.00000 0.00001 0.00001 2.00369 A67 2.12317 -0.00000 -0.00000 -0.00001 -0.00001 2.12316 A68 2.15632 -0.00000 0.00001 -0.00000 0.00001 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07493 0.00000 -0.00000 0.00000 0.00000 2.07493 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 0.00000 -0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 0.00000 2.10056 A75 2.09044 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 0.00000 2.09297 A78 2.08993 -0.00000 0.00000 -0.00000 -0.00000 2.08993 A79 2.10074 0.00000 -0.00000 0.00000 0.00000 2.10074 A80 2.09252 0.00000 -0.00000 0.00000 0.00000 2.09252 A81 2.09374 0.00000 -0.00000 0.00001 0.00001 2.09375 A82 2.09419 -0.00000 0.00000 -0.00001 -0.00000 2.09418 A83 2.09526 0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14175 0.00001 0.00000 0.00008 0.00008 3.14183 A85 3.14214 -0.00001 0.00006 -0.00021 -0.00015 3.14199 D1 0.00556 0.00000 -0.00000 0.00012 0.00011 0.00567 D2 -3.13057 0.00000 -0.00000 0.00006 0.00006 -3.13052 D3 -0.00487 -0.00001 0.00001 -0.00012 -0.00011 -0.00498 D4 3.13792 -0.00000 0.00001 -0.00003 -0.00002 3.13790 D5 -2.88960 -0.00000 0.00000 0.00001 0.00001 -2.88959 D6 -0.81266 0.00000 0.00000 0.00002 0.00002 -0.81264 D7 1.30980 -0.00000 -0.00000 0.00001 0.00001 1.30980 D8 3.02697 -0.00000 -0.00005 -0.00007 -0.00012 3.02685 D9 0.01446 -0.00000 0.00002 -0.00003 -0.00001 0.01445 D10 -1.01134 -0.00000 0.00002 -0.00001 0.00001 -1.01133 D11 1.06443 -0.00000 0.00003 -0.00001 0.00002 1.06445 D12 3.13158 0.00000 0.00003 -0.00000 0.00003 3.13160 D13 1.97135 -0.00000 -0.00007 -0.00006 -0.00013 1.97122 D14 -2.23607 -0.00000 -0.00006 -0.00006 -0.00012 -2.23619 D15 -0.16892 -0.00000 -0.00005 -0.00006 -0.00011 -0.16903 D16 -0.02080 -0.00000 -0.00002 0.00001 -0.00001 -0.02081 D17 3.12718 0.00000 0.00001 0.00002 0.00003 3.12721 D18 -3.01630 0.00000 0.00005 0.00006 0.00011 -3.01618 D19 0.13169 0.00000 0.00008 0.00007 0.00015 0.13184 D20 -0.00456 -0.00000 -0.00000 -0.00008 -0.00008 -0.00464 D21 3.13135 -0.00000 -0.00000 -0.00002 -0.00002 3.13133 D22 0.00067 -0.00000 0.00001 -0.00002 -0.00001 0.00066 D23 -3.13920 0.00000 -0.00000 0.00003 0.00002 -3.13918 D24 -0.00386 0.00000 -0.00001 0.00004 0.00003 -0.00383 D25 3.13249 -0.00000 -0.00001 0.00000 -0.00001 3.13249 D26 0.01702 0.00000 0.00001 0.00002 0.00003 0.01705 D27 -3.13130 0.00000 -0.00002 0.00001 -0.00001 -3.13132 D28 -0.00806 -0.00000 0.00000 -0.00004 -0.00004 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00001 0.00000 3.13888 D30 -0.92523 -0.00000 0.00004 -0.00004 -0.00001 -0.92523 D31 1.22959 -0.00000 0.00004 -0.00006 -0.00002 1.22957 D32 -3.00423 -0.00000 0.00004 -0.00004 0.00000 -3.00423 D33 -2.98639 0.00000 0.00004 -0.00004 -0.00000 -2.98639 D34 -0.83157 -0.00000 0.00004 -0.00005 -0.00001 -0.83159 D35 1.21780 0.00000 0.00004 -0.00003 0.00001 1.21780 D36 1.16963 0.00000 0.00004 -0.00003 0.00001 1.16963 D37 -2.95874 -0.00000 0.00004 -0.00005 -0.00001 -2.95875 D38 -0.90937 0.00000 0.00004 -0.00003 0.00001 -0.90936 D39 1.28793 0.00000 -0.00003 0.00006 0.00003 1.28796 D40 -0.79424 0.00000 -0.00004 0.00006 0.00002 -0.79422 D41 -2.89839 0.00000 -0.00004 0.00006 0.00003 -2.89836 D42 -2.94957 0.00000 -0.00003 0.00006 0.00003 -2.94954 D43 1.25144 0.00000 -0.00004 0.00007 0.00003 1.25147 D44 -0.85271 -0.00000 -0.00004 0.00007 0.00003 -0.85268 D45 -0.83360 0.00000 -0.00003 0.00006 0.00003 -0.83357 D46 -2.91578 0.00000 -0.00004 0.00006 0.00003 -2.91575 D47 1.26326 0.00000 -0.00003 0.00006 0.00003 1.26329 D48 -3.03998 0.00000 -0.00003 0.00003 0.00000 -3.03998 D49 0.10130 0.00000 -0.00004 0.00004 0.00000 0.10130 D50 1.18379 0.00000 -0.00003 0.00003 -0.00000 1.18379 D51 -1.95811 0.00000 -0.00004 0.00003 -0.00001 -1.95812 D52 -0.93767 -0.00000 -0.00003 0.00002 -0.00001 -0.93768 D53 2.20362 -0.00000 -0.00004 0.00002 -0.00001 2.20360 D54 1.12635 0.00000 0.00002 0.00005 0.00007 1.12642 D55 -0.97303 0.00000 0.00003 0.00004 0.00006 -0.97296 D56 -3.06710 0.00000 0.00003 0.00004 0.00007 -3.06703 D57 -1.04245 0.00000 0.00002 0.00005 0.00007 -1.04237 D58 3.14136 -0.00000 0.00002 0.00004 0.00007 3.14143 D59 1.04729 0.00000 0.00002 0.00005 0.00007 1.04736 D60 -3.11344 0.00000 0.00003 0.00004 0.00007 -3.11337 D61 1.07036 -0.00000 0.00003 0.00003 0.00007 1.07043 D62 -1.02371 0.00000 0.00003 0.00004 0.00007 -1.02364 D63 1.84501 0.00000 -0.00001 -0.00006 -0.00007 1.84493 D64 -1.29050 -0.00000 -0.00001 -0.00012 -0.00013 -1.29064 D65 -2.27471 0.00000 -0.00001 -0.00007 -0.00008 -2.27479 D66 0.87297 -0.00000 -0.00001 -0.00014 -0.00014 0.87282 D67 -0.18617 0.00000 -0.00002 -0.00007 -0.00009 -0.18627 D68 2.96150 -0.00000 -0.00002 -0.00014 -0.00015 2.96135 D69 0.00558 0.00000 -0.00000 0.00001 0.00001 0.00558 D70 3.13872 0.00000 -0.00001 0.00001 0.00000 3.13873 D71 -3.13572 0.00000 0.00000 0.00001 0.00001 -3.13571 D72 -0.00257 0.00000 -0.00000 0.00001 0.00001 -0.00256 D73 -3.14051 -0.00000 0.00001 -0.00001 -0.00000 -3.14051 D74 0.00757 0.00000 0.00001 -0.00001 -0.00000 0.00757 D75 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D76 -3.13432 -0.00000 -0.00000 -0.00000 -0.00000 -3.13432 D77 3.13579 -0.00000 -0.00000 -0.00000 -0.00001 3.13579 D78 -0.00297 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D82 -3.14063 0.00000 -0.00000 0.00001 0.00000 -3.14063 D83 3.13587 -0.00000 0.00000 -0.00001 -0.00000 3.13586 D84 -0.00564 0.00000 -0.00000 0.00001 0.00000 -0.00564 D85 0.00351 0.00000 -0.00001 0.00011 0.00009 0.00360 D86 -3.13940 0.00000 -0.00002 0.00001 -0.00001 -3.13941 D87 -3.13996 0.00000 0.00000 0.00006 0.00006 -3.13990 D88 0.00031 -0.00000 0.00000 -0.00004 -0.00004 0.00027 D89 -3.06988 -0.00000 -0.00016 -0.00004 -0.00020 -3.07007 D90 0.07142 -0.00000 -0.00015 -0.00003 -0.00018 0.07123 D91 0.07367 0.00000 -0.00017 0.00001 -0.00016 0.07351 D92 -3.06822 0.00000 -0.00017 0.00002 -0.00015 -3.06837 D93 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D94 -0.00068 -0.00000 -0.00000 -0.00001 -0.00001 -0.00068 D95 -0.00257 -0.00000 0.00000 -0.00000 -0.00000 -0.00257 D96 3.13807 -0.00000 -0.00000 -0.00000 -0.00001 3.13806 D97 3.13968 0.00000 -0.00000 0.00001 0.00000 3.13968 D98 -0.00095 0.00000 -0.00000 0.00001 0.00001 -0.00094 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14056 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 0.00001 0.00000 -3.13958 D102 0.00741 0.00000 -0.00002 0.00000 -0.00001 0.00740 D103 0.00231 0.00000 -0.00001 -0.00000 -0.00001 0.00229 D104 -3.13388 -0.00000 -0.00002 -0.00001 -0.00003 -3.13391 D105 3.14043 -0.00000 0.00000 -0.00001 -0.00001 3.14042 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00001 -0.00000 0.00001 -0.00145 D108 -3.14143 0.00000 0.00001 0.00001 0.00001 -3.14141 D109 -0.00171 -0.00000 0.00001 0.00000 0.00001 -0.00170 D110 -3.14039 0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13456 0.00000 0.00002 0.00000 0.00002 3.13458 D112 -0.00413 0.00000 0.00001 0.00001 0.00002 -0.00411 D113 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13996 D116 -0.00102 -0.00000 -0.00000 -0.00001 -0.00001 -0.00103 D117 0.00023 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00001 0.00000 -3.13993 D119 3.13893 0.00000 0.00001 0.00000 0.00001 3.13894 D120 -0.00124 0.00000 0.00000 0.00001 0.00001 -0.00123 D121 0.00060 -0.00000 -0.00000 -0.00001 -0.00001 0.00060 D122 3.14077 -0.00000 0.00000 -0.00001 -0.00001 3.14077 D123 -3.14159 -0.00000 -0.00000 -0.00000 -0.00001 3.14159 D124 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001256 0.000006 NO RMS Displacement 0.000203 0.000004 NO Predicted change in Energy=-4.445468D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746664 -1.564673 2.599680 2 9 0 -3.557472 -0.955135 1.729993 3 9 0 -6.923363 -0.957085 -1.512434 4 8 0 -0.782840 0.322890 -1.210463 5 7 0 -2.190353 1.985922 0.815398 6 7 0 1.565173 -1.041368 0.233678 7 7 0 -1.982641 2.729134 -0.292550 8 7 0 -3.805968 3.454825 0.811095 9 7 0 8.666957 0.761358 -1.745372 10 6 0 -1.503976 -0.181646 -0.113446 11 6 0 -0.863043 -1.543052 0.272667 12 6 0 -1.380826 0.813961 1.059525 13 6 0 -2.968625 -0.394127 -0.487099 14 6 0 -0.774562 -2.470828 -0.935694 15 6 0 0.493415 -1.361059 0.886974 16 6 0 -3.929600 -0.773062 0.443050 17 6 0 -3.407294 -0.213438 -1.795971 18 6 0 2.658317 -0.932655 1.061953 19 6 0 -5.260567 -0.968945 0.133994 20 6 0 -4.734066 -0.399502 -2.159389 21 6 0 -3.285949 2.421796 1.449614 22 6 0 2.398980 -1.179951 2.382783 23 6 0 -5.637223 -0.774456 -1.182727 24 6 0 3.955721 -0.572923 0.480603 25 6 0 -2.976567 3.597040 -0.247234 26 6 0 5.120915 -0.528711 1.253809 27 6 0 4.036965 -0.265362 -0.881465 28 6 0 6.332973 -0.185223 0.687731 29 6 0 5.244329 0.078749 -1.459236 30 6 0 6.401042 0.120999 -0.675654 31 6 0 7.651054 0.474430 -1.265579 32 1 0 -1.516383 -1.984709 1.025731 33 1 0 -0.338478 1.115693 1.144986 34 1 0 -1.705105 0.377024 1.998779 35 1 0 -0.101562 -2.047817 -1.677103 36 1 0 -1.756241 -2.607206 -1.386188 37 1 0 -0.393890 -3.444495 -0.632736 38 1 0 -1.026858 1.259002 -1.300950 39 1 0 -2.679562 0.074355 -2.539723 40 1 0 -5.971747 -1.258552 0.891850 41 1 0 -5.067091 -0.258453 -3.176600 42 1 0 -3.653279 1.968271 2.354910 43 1 0 3.073681 -1.158715 3.221061 44 1 0 -3.098633 4.356331 -1.001315 45 1 0 5.085976 -0.768896 2.306828 46 1 0 3.137223 -0.299627 -1.477118 47 1 0 7.227780 -0.154732 1.292104 48 1 0 5.298195 0.315439 -2.511971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433225 0.000000 3 F 8.723988 4.673602 0.000000 4 O 4.518790 4.240072 6.279773 0.000000 5 N 4.941301 3.369766 6.039990 2.975043 0.000000 6 N 2.557688 5.337405 8.666675 3.075696 4.858689 7 N 5.852425 4.488276 6.283874 2.841144 1.350207 8 N 7.008627 4.511527 5.880637 4.799481 2.183554 9 N 9.328501 12.824242 15.686472 9.475075 11.222222 10 C 3.786713 2.865903 5.650507 1.406427 2.456057 11 C 2.829596 3.119197 6.344874 2.384920 3.809195 12 C 3.543471 2.883925 6.361706 2.398246 1.445138 13 C 4.970086 2.361560 4.124098 2.411436 2.822559 14 C 3.954000 4.140991 6.358601 2.807209 4.993337 15 C 1.743260 4.157541 7.805700 2.977205 4.290689 16 C 5.210100 1.351981 3.580558 3.719853 3.282624 17 C 6.197011 3.606257 3.605017 2.741938 3.624553 18 C 2.533470 6.251626 9.921525 4.310664 5.664670 19 C 6.520837 2.334080 2.340034 4.850406 4.315294 20 C 7.351514 4.101267 2.349994 4.127287 4.583676 21 C 5.785893 3.399412 5.781120 4.212715 1.338860 22 C 1.710322 5.996332 10.105863 5.029306 5.791496 23 C 7.462242 3.583566 1.340230 4.976944 4.846969 24 C 3.971410 7.625951 11.066808 5.110396 6.665884 25 C 6.972133 4.996917 6.157759 4.057131 2.083991 26 C 4.692404 8.701896 12.365284 6.453850 7.744044 27 C 4.963130 8.060457 11.000245 4.866703 6.835723 28 C 6.063438 9.974968 13.459827 7.382148 8.796434 29 C 6.277310 9.418695 12.211819 6.037240 8.005359 30 C 6.748429 10.301321 13.394113 7.206590 8.917020 31 C 8.171216 11.689661 14.646632 8.435436 10.171940 32 H 2.788392 2.392082 6.060836 3.296006 4.032913 33 H 3.236978 3.872014 7.397229 2.524704 2.072527 34 H 3.184720 2.297424 6.429516 3.339571 2.055337 35 H 4.386774 4.974492 6.910411 2.510407 5.181376 36 H 4.820638 3.960347 5.425679 3.092547 5.111972 37 H 3.909361 4.667724 7.042379 3.831218 5.900322 38 H 5.131611 4.526922 6.302740 0.971616 2.522115 39 H 6.390532 4.478956 4.486540 2.329433 3.892333 40 H 6.938835 2.573571 2.603274 5.817682 4.983111 41 H 8.298878 5.180634 2.589070 4.749575 5.408224 42 H 5.648106 2.990987 5.848718 4.864009 2.123808 43 H 2.442524 6.799774 11.062889 6.058573 6.586806 44 H 7.925387 5.990179 6.566749 4.655672 3.121579 45 H 4.421386 8.664677 12.603428 6.928660 7.922017 46 H 4.892381 7.452127 10.082107 3.978131 6.233973 47 H 6.760366 10.823773 14.448670 8.406010 9.670102 48 H 7.097903 9.901084 12.328215 6.218760 8.363029 6 7 8 9 10 6 N 0.000000 7 N 5.203901 0.000000 8 N 7.028394 2.251484 0.000000 9 N 7.589584 10.926883 13.013998 0.000000 10 C 3.206134 2.955307 4.402030 10.344096 0.000000 11 C 2.479807 4.452476 5.824902 10.010179 1.553482 12 C 3.578153 2.420367 3.594050 10.432073 1.543458 13 C 4.636137 3.280972 4.147395 11.760322 1.526421 14 C 2.980796 5.377053 6.881428 10.012236 2.539388 15 C 1.295246 4.924612 6.456252 8.845376 2.526148 16 C 5.505302 4.073958 4.245677 12.876990 2.557951 17 C 5.434186 3.598423 4.517952 12.113642 2.540575 18 C 1.375799 6.064806 7.816642 6.845035 4.389791 19 C 6.826852 4.960094 4.705748 14.159869 3.846172 20 C 6.768986 4.565500 4.953885 13.457578 3.829729 21 C 6.083206 2.197318 1.321089 12.483467 3.520866 22 C 2.309349 6.452670 7.902704 7.752283 4.739287 23 C 7.345200 5.140383 5.021517 14.397391 4.310280 24 C 2.448496 6.838530 8.750760 5.378756 5.505841 25 C 6.509494 1.320304 1.352106 12.077133 4.057695 26 C 3.734539 7.966510 9.785387 4.820143 6.773406 27 C 2.820546 6.749035 8.843989 4.820510 5.594541 28 C 4.865291 8.865882 10.773268 3.501926 7.877796 29 C 4.202001 7.785551 9.922710 3.501743 6.886115 30 C 5.056047 8.788361 10.840105 2.586257 7.930762 31 C 6.448516 9.941758 12.019097 1.159563 9.250536 32 H 3.318618 4.916867 5.905658 10.905058 2.132819 33 H 3.017827 2.715322 4.196011 9.464543 2.150610 34 H 3.977705 3.295397 3.911148 11.033860 2.194097 35 H 2.728009 5.317397 7.084689 9.207772 2.809694 36 H 4.013428 5.451956 6.765918 10.959894 2.750791 37 H 3.219258 6.383851 7.831190 10.051174 3.485417 38 H 3.790173 2.022791 4.123812 9.716749 1.926985 39 H 5.191760 3.547300 4.891252 11.395019 2.708202 40 H 7.568720 5.763455 5.187778 15.010883 4.704394 41 H 7.498659 5.172742 5.592904 13.846028 4.699425 42 H 6.386689 3.221644 2.148609 13.040597 3.915919 43 H 3.348705 7.281980 8.626834 7.722492 5.747047 44 H 7.239575 2.096558 2.144264 12.325037 4.891265 45 H 4.094905 8.304115 9.957093 5.620091 7.044860 46 H 2.438922 6.065443 8.218255 5.636986 4.838827 47 H 5.828508 9.780576 11.619117 3.483778 8.844199 48 H 4.828557 7.985132 10.187458 3.483543 7.229768 11 12 13 14 15 11 C 0.000000 12 C 2.538259 0.000000 13 C 2.516098 2.524407 0.000000 14 C 1.526019 3.890796 3.054151 0.000000 15 C 1.500158 2.876328 3.848214 2.482231 0.000000 16 C 3.166336 3.065116 1.390050 3.838959 4.483957 17 C 3.538410 3.649107 1.392202 3.573117 4.871422 18 C 3.659991 4.400608 5.861063 4.259252 2.213809 19 C 4.437008 4.368953 2.443188 4.850168 5.816274 20 C 4.712475 4.803969 2.431741 4.633086 6.126293 21 C 4.793297 2.523251 3.432342 5.994542 5.376816 22 C 3.901951 4.473659 6.137175 4.769698 2.429284 23 C 5.049922 5.066328 2.783876 5.155985 6.497114 24 C 4.919845 5.544126 6.993925 5.289944 3.574053 25 C 5.581920 3.464035 3.998377 6.491674 6.157105 26 C 6.148112 6.641773 8.275840 6.581974 4.716050 27 C 5.193707 5.855325 7.017863 5.293184 4.109096 28 C 7.334755 7.787123 9.377825 7.640454 5.960094 29 C 6.552078 7.125824 8.283797 6.557552 5.490804 30 C 7.512344 8.003032 9.385712 7.633772 6.287954 31 C 8.884047 9.332537 10.683540 8.931650 7.696382 32 H 1.090421 2.802155 2.632036 2.152626 2.108905 33 H 2.846934 1.088501 3.443970 4.169236 2.625436 34 H 2.715736 1.085481 2.893224 4.193722 3.015051 35 H 2.153194 4.161180 3.517222 1.086992 2.720317 36 H 2.163799 4.222183 2.678797 1.088686 3.432360 37 H 2.157624 4.687455 3.994398 1.088449 2.727184 38 H 3.217858 2.428003 2.676873 3.756154 3.736704 39 H 3.718237 3.897219 2.125158 3.560883 4.885739 40 H 5.153948 5.039840 3.415767 5.640945 6.465976 41 H 5.587634 5.716938 3.413998 5.323727 6.974783 42 H 4.944748 2.859107 3.758548 6.230624 5.516733 43 H 4.933410 5.329758 7.130533 5.814570 3.485209 44 H 6.436117 4.443681 4.779976 7.212191 7.011204 45 H 6.334663 6.773531 8.533644 6.910602 4.843373 46 H 4.539822 5.299754 6.186311 4.506585 3.702065 47 H 8.272128 8.666058 10.353239 8.623506 6.853541 48 H 7.012065 7.590351 8.540721 6.864860 6.119590 16 17 18 19 20 16 C 0.000000 17 C 2.366262 0.000000 18 C 6.618849 6.743637 0.000000 19 C 1.380347 2.780320 7.973152 0.000000 20 C 2.749436 1.388170 8.081375 2.420966 0.000000 21 C 3.410950 4.182465 6.836441 4.138489 4.804339 22 C 6.631670 7.218653 1.368578 7.985626 8.492394 23 C 2.357780 2.379789 8.595325 1.383275 1.382083 24 C 7.887950 7.715310 1.466503 9.231302 9.083613 25 C 4.525766 4.135682 7.347382 5.119591 4.766287 26 C 9.090042 9.062610 2.502872 10.450979 10.430113 27 C 8.091863 7.500400 2.474433 9.379247 8.864652 28 C 10.282306 10.051983 3.768526 11.633186 11.429407 29 C 9.407723 8.663103 3.750572 10.676558 10.014355 30 C 10.429430 9.877774 4.258809 11.740385 11.245578 31 C 11.772306 11.092409 5.685482 13.067214 12.448046 32 H 2.762467 3.830789 4.305375 3.980689 4.797015 33 H 4.117799 4.453476 3.630896 5.440108 5.704025 34 H 2.948113 4.200741 4.651060 4.234426 5.202687 35 H 4.557841 3.782451 4.045114 5.573093 4.940610 36 H 3.381372 2.936668 5.318443 4.156339 3.786718 37 H 4.560165 4.568746 4.300846 5.513689 5.517225 38 H 3.949269 2.842464 4.895629 4.994707 4.151017 39 H 3.343298 1.079622 6.517599 3.859899 2.142470 40 H 2.146505 3.859153 8.637890 1.078885 3.402922 41 H 3.828913 2.159419 8.837523 3.391499 1.079592 42 H 3.353576 4.695761 7.065646 4.017844 5.210887 43 H 7.544005 8.250284 2.210289 8.889639 9.512442 44 H 5.393271 4.648606 8.085352 5.858451 5.160787 45 H 9.206210 9.448657 2.733141 10.574128 10.794293 46 H 7.338335 6.552846 2.660254 8.577094 7.901433 47 H 11.206710 11.074496 4.640918 12.568332 12.452248 48 H 9.750343 8.750880 4.615151 10.960759 10.063882 21 22 23 24 25 21 C 0.000000 22 C 6.794247 0.000000 23 C 4.761695 8.801014 0.000000 24 C 7.896145 2.531840 9.738165 0.000000 25 C 2.087153 7.657227 5.202328 8.122497 0.000000 26 C 8.911745 3.017885 11.033342 1.399099 9.211089 27 C 8.141241 3.764942 9.692257 1.398723 8.031813 28 C 9.995032 4.397612 12.129774 2.417548 10.091937 29 C 9.312192 4.943830 10.918453 2.418298 9.023883 30 C 10.180778 5.202213 12.082169 2.792500 10.010293 31 C 11.436020 6.605438 13.347093 4.219193 11.123581 32 H 4.767424 4.221290 4.829423 5.677519 5.908342 33 H 3.238254 3.780978 6.088318 4.661863 3.880061 34 H 2.642298 4.406262 5.187431 5.937358 4.126705 35 H 6.316179 4.846501 5.701701 4.826236 6.494197 36 H 5.972658 5.788614 4.296789 6.344267 6.424880 37 H 6.863931 4.692721 5.909665 5.329593 7.510129 38 H 3.744488 5.590594 5.040277 5.599641 3.221507 39 H 4.668297 7.183031 3.362986 7.319038 4.213435 40 H 4.590161 8.502830 2.156414 9.959610 5.817679 41 H 5.635429 9.354042 2.137017 9.740901 5.274117 42 H 1.077115 6.822163 4.896270 8.238178 3.143562 43 H 7.510192 1.076282 9.768360 2.937900 8.441077 44 H 3.128029 8.504486 5.727331 8.732556 1.077061 45 H 9.000248 2.719317 11.276703 2.156613 9.517837 46 H 7.564987 4.027258 8.792214 2.139463 7.353574 47 H 10.825978 5.055489 13.115531 3.397027 10.980621 48 H 9.685991 5.882198 11.069695 3.398076 9.185294 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381127 2.782167 0.000000 29 C 2.782957 1.382014 2.421630 0.000000 30 C 2.404928 2.404267 1.399009 1.397773 0.000000 31 C 3.708802 3.708973 2.447019 2.446710 1.426693 32 H 6.798946 6.118269 8.060073 7.492673 8.367457 33 H 5.702708 5.015806 6.812468 6.246996 7.051615 34 H 6.926030 6.455992 8.163680 7.767978 8.539776 35 H 6.178365 4.575761 7.103868 5.757457 6.927520 36 H 7.654084 6.268987 8.694971 7.498511 8.630714 37 H 6.517202 5.459049 7.590597 6.699692 7.673701 38 H 6.893317 5.304899 7.759365 6.383247 7.540541 39 H 8.694942 6.926540 9.576514 7.997220 9.270076 40 H 11.122537 10.213000 12.353130 11.537605 12.547754 41 H 11.112922 9.388904 12.037436 10.458893 11.743798 42 H 9.188788 8.637308 10.350954 9.863338 10.662369 43 H 2.908291 4.307751 4.241277 5.305489 5.281420 44 H 9.823960 8.502421 10.603479 9.386821 10.406148 45 H 1.080629 3.393992 2.125358 3.863523 3.378833 46 H 3.383116 1.079588 3.861668 2.140885 3.387003 47 H 2.140142 3.862376 1.080221 3.399774 2.152114 48 H 3.863303 2.141630 3.399929 1.080358 2.150845 31 32 33 34 35 31 C 0.000000 32 H 9.764188 0.000000 33 H 8.369866 3.318761 0.000000 34 H 9.909755 2.561293 1.772644 0.000000 35 H 8.162974 3.051394 4.245952 4.686503 0.000000 36 H 9.899910 2.502476 4.719837 4.512897 1.770736 37 H 8.971042 2.478200 4.894760 4.821635 1.768295 38 H 8.713379 4.021783 2.544997 3.482258 3.454376 39 H 10.416580 4.278456 4.487999 4.651793 3.448740 40 H 13.901023 4.516137 6.118401 4.701556 6.456122 41 H 12.881783 5.766027 6.551654 6.204138 5.486965 42 H 11.963588 4.686053 3.630250 2.540526 6.708262 43 H 6.614337 5.154651 4.596286 5.166166 5.904632 44 H 11.432181 6.842603 4.767263 5.174685 7.102973 45 H 4.570292 6.834512 5.858861 6.893969 6.664675 46 H 4.584603 5.546151 4.578105 5.998988 3.685905 47 H 2.667723 8.937570 7.673583 8.976558 8.131373 48 H 2.667342 8.015266 6.766522 8.330479 5.953097 36 37 38 39 40 36 H 0.000000 37 H 1.767694 0.000000 38 H 3.935330 4.792706 0.000000 39 H 3.061687 4.609034 2.381045 0.000000 40 H 4.977832 6.181843 5.966437 4.938705 0.000000 41 H 4.436659 6.201686 4.705764 2.493324 4.286127 42 H 6.207217 6.989111 4.557023 5.337834 4.234173 43 H 6.830301 5.665738 6.565696 8.234494 9.341036 44 H 7.102181 8.264645 3.738379 4.569205 6.585269 45 H 7.989598 6.769697 7.382085 9.192590 11.158636 46 H 5.411023 4.803325 4.449711 5.924861 9.460701 47 H 9.690228 8.521585 8.767076 10.625009 13.251646 48 H 7.718439 7.075907 6.508701 7.981448 11.877501 41 42 43 44 45 41 H 0.000000 42 H 6.128194 0.000000 43 H 10.392916 7.468617 0.000000 44 H 5.468356 4.156286 9.292021 0.000000 45 H 11.550468 9.158000 2.244352 10.207819 0.000000 46 H 8.378586 8.120265 4.776500 7.796808 4.282067 47 H 13.082199 11.137062 4.688859 11.499750 2.448303 48 H 10.402415 10.322174 6.323705 9.440212 4.943848 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473667 4.291310 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900699 0.0620341 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4038185345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3640025765 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000001 -0.000013 0.000003 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 5 cycles NFock= 5 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003934 -0.000002289 0.000003581 2 9 0.000000553 -0.000002657 -0.000000162 3 9 0.000001699 0.000000089 -0.000000027 4 8 -0.000001300 -0.000001524 0.000003865 5 7 0.000005612 -0.000002405 0.000004126 6 7 -0.000001597 0.000001410 -0.000005581 7 7 -0.000001636 -0.000002466 0.000005882 8 7 -0.000005277 0.000000191 0.000007060 9 7 0.000002822 0.000004910 -0.000000797 10 6 0.000000181 0.000004677 -0.000001263 11 6 0.000001598 -0.000005181 -0.000001692 12 6 -0.000002061 -0.000002878 -0.000001088 13 6 0.000001604 -0.000001003 0.000003818 14 6 0.000000798 0.000002981 -0.000003093 15 6 -0.000001406 -0.000002131 -0.000004069 16 6 -0.000000554 -0.000001821 -0.000003353 17 6 -0.000002042 0.000001572 -0.000002027 18 6 0.000002841 -0.000001344 -0.000001077 19 6 0.000001861 -0.000001753 0.000000394 20 6 0.000001748 0.000002511 -0.000000322 21 6 -0.000005549 -0.000000233 -0.000001013 22 6 -0.000001936 -0.000001873 -0.000004185 23 6 -0.000003098 -0.000000745 0.000000282 24 6 -0.000001750 0.000001485 -0.000000688 25 6 0.000000773 -0.000001431 0.000005393 26 6 -0.000001012 -0.000001343 0.000001022 27 6 0.000000760 0.000001842 0.000001517 28 6 0.000003823 0.000001801 -0.000001241 29 6 -0.000001540 0.000004013 -0.000004014 30 6 0.000000176 0.000001938 0.000001679 31 6 -0.000004756 0.000004029 0.000001854 32 1 0.000001231 -0.000000718 -0.000003770 33 1 -0.000000487 -0.000001719 0.000001352 34 1 0.000001513 -0.000002398 0.000002037 35 1 0.000001018 0.000001583 -0.000003335 36 1 0.000001229 0.000001630 -0.000002718 37 1 0.000000995 0.000000687 -0.000004113 38 1 -0.000000099 0.000000983 0.000002535 39 1 -0.000000657 0.000002736 0.000000064 40 1 -0.000000240 -0.000002977 -0.000001410 41 1 0.000000450 0.000002678 -0.000000101 42 1 0.000001804 -0.000004946 0.000002710 43 1 -0.000000122 -0.000004442 -0.000001072 44 1 -0.000001563 0.000000277 0.000006744 45 1 0.000000827 -0.000001370 -0.000002511 46 1 -0.000000074 0.000002892 -0.000001220 47 1 -0.000000548 0.000000122 -0.000000662 48 1 -0.000000544 0.000004607 0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007060 RMS 0.000002587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004558 RMS 0.000001063 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.74D-09 DEPred=-4.45D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 6.63D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.00254 0.00400 0.00617 0.00709 Eigenvalues --- 0.00851 0.00994 0.01318 0.01369 0.01589 Eigenvalues --- 0.01781 0.01856 0.01916 0.02110 0.02118 Eigenvalues --- 0.02180 0.02187 0.02193 0.02223 0.02225 Eigenvalues --- 0.02231 0.02240 0.02256 0.02259 0.02285 Eigenvalues --- 0.02295 0.02315 0.02321 0.02333 0.02400 Eigenvalues --- 0.02413 0.02471 0.02531 0.02560 0.03293 Eigenvalues --- 0.03963 0.04567 0.04939 0.05159 0.05568 Eigenvalues --- 0.05670 0.05746 0.05970 0.06130 0.06226 Eigenvalues --- 0.07328 0.07888 0.08235 0.09314 0.12808 Eigenvalues --- 0.15384 0.15677 0.15844 0.15973 0.15995 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16018 0.16037 0.16090 0.16617 0.17010 Eigenvalues --- 0.18068 0.19069 0.19845 0.22044 0.22358 Eigenvalues --- 0.22776 0.22956 0.23094 0.23488 0.23914 Eigenvalues --- 0.24182 0.24464 0.24632 0.24958 0.25012 Eigenvalues --- 0.25067 0.25233 0.25727 0.26199 0.27441 Eigenvalues --- 0.28128 0.28617 0.29337 0.29728 0.30932 Eigenvalues --- 0.31794 0.32750 0.33800 0.34560 0.34939 Eigenvalues --- 0.34974 0.35007 0.35253 0.35296 0.35853 Eigenvalues --- 0.35934 0.35948 0.35971 0.36027 0.36060 Eigenvalues --- 0.36146 0.36347 0.36376 0.36497 0.36584 Eigenvalues --- 0.38063 0.41387 0.41392 0.42193 0.42915 Eigenvalues --- 0.43486 0.45180 0.46063 0.46185 0.46985 Eigenvalues --- 0.47283 0.47326 0.47966 0.48055 0.48267 Eigenvalues --- 0.48633 0.49424 0.50499 0.51320 0.52886 Eigenvalues --- 0.53439 0.53822 0.55589 0.57412 0.61336 Eigenvalues --- 0.64979 0.65900 1.28616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-9.43261823D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.21237 -0.21237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00010297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29428 0.00000 0.00000 0.00001 0.00001 3.29430 R2 3.23204 -0.00000 0.00000 -0.00001 -0.00000 3.23204 R3 2.55487 0.00000 -0.00000 0.00000 0.00000 2.55487 R4 2.53267 -0.00000 -0.00000 -0.00000 -0.00001 2.53266 R5 2.65776 -0.00000 -0.00000 -0.00001 -0.00001 2.65775 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73092 0.00000 -0.00000 -0.00000 -0.00001 2.73091 R9 2.53008 0.00000 0.00000 0.00000 0.00001 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59988 0.00000 -0.00000 0.00000 0.00000 2.59988 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49650 0.00000 -0.00000 0.00000 -0.00000 2.49649 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55511 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93566 0.00000 0.00000 0.00001 0.00001 2.93566 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 0.00000 2.88452 R19 2.88376 -0.00000 0.00000 0.00000 0.00000 2.88376 R20 2.83489 -0.00000 0.00000 -0.00001 -0.00001 2.83488 R21 2.06060 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 0.00000 2.62681 R25 2.63088 0.00000 -0.00000 0.00000 0.00000 2.63088 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58624 -0.00000 -0.00000 -0.00000 -0.00000 2.58624 R33 2.77129 -0.00000 0.00000 -0.00000 -0.00000 2.77129 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61402 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64391 0.00000 -0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60995 0.00000 -0.00000 0.00000 0.00000 2.60995 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61162 R46 2.04013 0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56028 -0.00000 -0.00000 -0.00001 -0.00001 1.56027 A2 1.86450 -0.00000 -0.00000 -0.00000 -0.00000 1.86449 A3 2.09305 0.00000 -0.00000 -0.00000 -0.00000 2.09305 A4 1.91282 -0.00000 0.00000 -0.00001 -0.00001 1.91281 A5 2.26840 0.00000 -0.00000 0.00001 0.00000 2.26841 A6 1.95337 -0.00000 -0.00000 -0.00001 -0.00001 1.95336 A7 1.79042 0.00000 -0.00000 0.00001 0.00000 1.79042 A8 1.79169 -0.00000 -0.00000 -0.00001 -0.00001 1.79168 A9 1.87203 -0.00000 0.00000 -0.00001 -0.00001 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92143 0.00000 0.00000 0.00001 0.00001 1.92144 A13 1.91212 -0.00000 0.00000 0.00000 0.00000 1.91212 A14 1.93091 -0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 0.00000 1.93897 A16 1.94821 -0.00000 0.00000 -0.00001 -0.00001 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92366 -0.00000 -0.00000 -0.00001 -0.00001 1.92364 A19 1.91277 0.00000 -0.00000 0.00001 0.00001 1.91278 A20 1.88399 0.00000 0.00000 0.00001 0.00001 1.88401 A21 1.92841 -0.00000 -0.00000 -0.00001 -0.00001 1.92840 A22 1.90169 0.00000 0.00000 -0.00000 -0.00000 1.90168 A23 1.88101 0.00000 0.00000 0.00001 0.00001 1.88102 A24 1.89113 0.00000 0.00000 -0.00000 0.00000 1.89113 A25 1.95422 0.00000 -0.00000 0.00001 0.00001 1.95423 A26 1.90680 -0.00000 -0.00000 -0.00001 -0.00001 1.90680 A27 2.13826 0.00000 0.00000 0.00001 0.00001 2.13827 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11111 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91707 0.00000 0.00000 0.00001 0.00001 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92169 -0.00000 -0.00000 -0.00000 -0.00001 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89804 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11707 0.00000 0.00000 0.00001 0.00001 2.11708 A38 2.17925 -0.00000 -0.00000 -0.00002 -0.00002 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 -0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05994 0.00000 -0.00000 0.00000 -0.00000 2.05994 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00005 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 -0.00000 -0.00001 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04399 A49 2.11346 0.00000 0.00000 0.00000 0.00001 2.11346 A50 2.12574 -0.00000 -0.00000 -0.00001 -0.00001 2.12573 A51 2.06682 0.00000 -0.00000 0.00000 -0.00000 2.06682 A52 2.12232 -0.00000 -0.00000 -0.00000 -0.00000 2.12232 A53 2.09404 0.00000 0.00000 0.00000 0.00000 2.09404 A54 1.92594 0.00000 -0.00000 0.00001 0.00001 1.92595 A55 2.14138 -0.00000 -0.00000 -0.00002 -0.00002 2.14136 A56 2.21584 0.00000 0.00000 0.00001 0.00001 2.21585 A57 1.92421 0.00000 -0.00000 0.00001 0.00001 1.92422 A58 2.10748 -0.00000 0.00000 -0.00001 -0.00001 2.10747 A59 2.25149 0.00000 -0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 -0.00000 0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07470 A66 2.00369 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 0.00000 -0.00000 2.12315 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07493 A72 2.10901 0.00000 -0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 -0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08993 -0.00000 -0.00000 -0.00001 -0.00001 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09252 0.00000 0.00000 0.00000 0.00000 2.09252 A81 2.09375 0.00000 0.00000 0.00001 0.00001 2.09375 A82 2.09418 -0.00000 -0.00000 -0.00000 -0.00001 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09525 A84 3.14183 -0.00000 0.00002 -0.00001 0.00001 3.14184 A85 3.14199 0.00000 -0.00003 0.00004 0.00001 3.14200 D1 0.00567 -0.00000 0.00002 -0.00004 -0.00002 0.00566 D2 -3.13052 -0.00000 0.00001 -0.00003 -0.00002 -3.13053 D3 -0.00498 0.00000 -0.00002 0.00003 0.00001 -0.00497 D4 3.13790 0.00000 -0.00000 0.00002 0.00002 3.13792 D5 -2.88959 -0.00000 0.00000 -0.00000 0.00000 -2.88958 D6 -0.81264 0.00000 0.00000 0.00000 0.00001 -0.81263 D7 1.30980 0.00000 0.00000 0.00001 0.00001 1.30981 D8 3.02685 0.00000 -0.00003 -0.00001 -0.00003 3.02681 D9 0.01445 0.00000 -0.00000 0.00003 0.00003 0.01448 D10 -1.01133 0.00000 0.00000 -0.00003 -0.00003 -1.01136 D11 1.06445 -0.00000 0.00000 -0.00003 -0.00003 1.06442 D12 3.13160 -0.00000 0.00001 -0.00004 -0.00003 3.13157 D13 1.97122 -0.00000 -0.00003 -0.00008 -0.00011 1.97111 D14 -2.23619 -0.00000 -0.00002 -0.00008 -0.00011 -2.23630 D15 -0.16903 -0.00000 -0.00002 -0.00009 -0.00011 -0.16914 D16 -0.02081 -0.00000 -0.00000 -0.00003 -0.00003 -0.02084 D17 3.12721 -0.00000 0.00001 -0.00001 -0.00000 3.12721 D18 -3.01618 0.00000 0.00002 0.00002 0.00004 -3.01614 D19 0.13184 0.00000 0.00003 0.00004 0.00007 0.13191 D20 -0.00464 0.00000 -0.00002 0.00004 0.00002 -0.00462 D21 3.13133 0.00000 -0.00000 0.00002 0.00002 3.13135 D22 0.00066 -0.00000 -0.00000 -0.00001 -0.00001 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00001 -0.00001 -3.13918 D24 -0.00383 -0.00000 0.00001 -0.00003 -0.00002 -0.00385 D25 3.13249 -0.00000 -0.00000 -0.00001 -0.00001 3.13247 D26 0.01705 0.00000 0.00001 0.00001 0.00002 0.01707 D27 -3.13132 -0.00000 -0.00000 -0.00001 -0.00001 -3.13133 D28 -0.00810 0.00000 -0.00001 0.00001 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00001 -0.00001 3.13888 D30 -0.92523 0.00000 -0.00000 -0.00001 -0.00001 -0.92525 D31 1.22957 -0.00000 -0.00000 -0.00003 -0.00004 1.22953 D32 -3.00423 -0.00000 0.00000 -0.00002 -0.00002 -3.00425 D33 -2.98639 0.00000 -0.00000 -0.00001 -0.00001 -2.98640 D34 -0.83159 -0.00000 -0.00000 -0.00003 -0.00003 -0.83162 D35 1.21780 -0.00000 0.00000 -0.00002 -0.00002 1.21778 D36 1.16963 0.00000 0.00000 -0.00002 -0.00002 1.16962 D37 -2.95875 -0.00000 -0.00000 -0.00004 -0.00004 -2.95879 D38 -0.90936 -0.00000 0.00000 -0.00003 -0.00003 -0.90939 D39 1.28796 0.00000 0.00001 0.00001 0.00002 1.28798 D40 -0.79422 0.00000 0.00001 0.00002 0.00002 -0.79420 D41 -2.89836 0.00000 0.00001 0.00002 0.00003 -2.89834 D42 -2.94954 -0.00000 0.00001 0.00000 0.00001 -2.94953 D43 1.25147 -0.00000 0.00001 0.00001 0.00002 1.25148 D44 -0.85268 -0.00000 0.00001 0.00001 0.00002 -0.85266 D45 -0.83357 0.00000 0.00001 0.00001 0.00002 -0.83356 D46 -2.91575 0.00000 0.00001 0.00002 0.00002 -2.91573 D47 1.26329 0.00000 0.00001 0.00002 0.00003 1.26332 D48 -3.03998 -0.00000 0.00000 -0.00000 -0.00000 -3.03998 D49 0.10130 -0.00000 0.00000 -0.00000 -0.00000 0.10130 D50 1.18379 0.00000 -0.00000 0.00001 0.00001 1.18380 D51 -1.95812 0.00000 -0.00000 0.00001 0.00001 -1.95811 D52 -0.93768 -0.00000 -0.00000 -0.00000 -0.00000 -0.93768 D53 2.20360 -0.00000 -0.00000 0.00000 -0.00000 2.20360 D54 1.12642 -0.00000 0.00001 0.00001 0.00003 1.12645 D55 -0.97296 -0.00000 0.00001 0.00000 0.00002 -0.97295 D56 -3.06703 -0.00000 0.00001 0.00001 0.00002 -3.06701 D57 -1.04237 0.00000 0.00002 0.00003 0.00005 -1.04233 D58 3.14143 0.00000 0.00001 0.00003 0.00004 3.14147 D59 1.04736 0.00000 0.00002 0.00003 0.00005 1.04740 D60 -3.11337 0.00000 0.00002 0.00002 0.00003 -3.11334 D61 1.07043 -0.00000 0.00001 0.00001 0.00003 1.07045 D62 -1.02364 -0.00000 0.00001 0.00002 0.00003 -1.02361 D63 1.84493 -0.00000 -0.00002 -0.00005 -0.00006 1.84487 D64 -1.29064 -0.00000 -0.00003 -0.00004 -0.00006 -1.29070 D65 -2.27479 -0.00000 -0.00002 -0.00006 -0.00008 -2.27487 D66 0.87282 -0.00000 -0.00003 -0.00005 -0.00008 0.87274 D67 -0.18627 -0.00000 -0.00002 -0.00005 -0.00007 -0.18633 D68 2.96135 0.00000 -0.00003 -0.00004 -0.00007 2.96128 D69 0.00558 0.00000 0.00000 0.00002 0.00002 0.00560 D70 3.13873 0.00000 0.00000 0.00001 0.00001 3.13873 D71 -3.13571 0.00000 0.00000 0.00002 0.00002 -3.13569 D72 -0.00256 0.00000 0.00000 0.00001 0.00001 -0.00256 D73 -3.14051 -0.00000 -0.00000 -0.00001 -0.00001 -3.14052 D74 0.00757 -0.00000 -0.00000 -0.00001 -0.00001 0.00756 D75 0.00079 -0.00000 -0.00000 -0.00001 -0.00001 0.00078 D76 -3.13432 -0.00000 -0.00000 -0.00001 -0.00001 -3.13433 D77 3.13579 -0.00000 -0.00000 -0.00001 -0.00001 3.13578 D78 -0.00298 -0.00000 -0.00000 -0.00001 -0.00001 -0.00299 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 0.00000 -3.13624 D81 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 D82 -3.14063 0.00000 0.00000 0.00001 0.00001 -3.14062 D83 3.13586 -0.00000 -0.00000 0.00000 0.00000 3.13587 D84 -0.00564 0.00000 0.00000 0.00001 0.00001 -0.00563 D85 0.00360 -0.00000 0.00002 -0.00002 -0.00000 0.00360 D86 -3.13941 -0.00000 -0.00000 -0.00001 -0.00001 -3.13943 D87 -3.13990 -0.00000 0.00001 -0.00002 -0.00001 -3.13991 D88 0.00027 -0.00000 -0.00001 -0.00001 -0.00002 0.00025 D89 -3.07007 0.00000 -0.00004 0.00009 0.00005 -3.07002 D90 0.07123 -0.00000 -0.00004 0.00008 0.00004 0.07127 D91 0.07351 0.00000 -0.00003 0.00009 0.00006 0.07356 D92 -3.06837 -0.00000 -0.00003 0.00008 0.00005 -3.06832 D93 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00068 -0.00000 -0.00000 -0.00000 -0.00001 -0.00069 D95 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00257 D96 3.13806 -0.00000 -0.00000 -0.00001 -0.00001 3.13805 D97 3.13968 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00094 0.00000 0.00000 0.00000 0.00001 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 0.00000 0.00000 0.00740 D103 0.00229 0.00000 -0.00000 0.00001 0.00001 0.00230 D104 -3.13391 0.00000 -0.00001 0.00002 0.00001 -3.13390 D105 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00001 -0.00001 -0.00145 D108 -3.14141 -0.00000 0.00000 -0.00001 -0.00001 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00001 -0.00000 -0.00170 D110 -3.14039 0.00000 -0.00000 0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13996 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00001 0.00001 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00001 -0.00001 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 0.00000 0.00060 D122 3.14077 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D124 -0.00143 0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000413 0.000006 NO RMS Displacement 0.000103 0.000004 NO Predicted change in Energy=-9.081431D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746697 -1.564509 2.599753 2 9 0 -3.557544 -0.955137 1.729984 3 9 0 -6.923289 -0.957139 -1.512588 4 8 0 -0.782811 0.322964 -1.210349 5 7 0 -2.190441 1.985926 0.815479 6 7 0 1.565181 -1.041338 0.233702 7 7 0 -1.982697 2.729167 -0.292442 8 7 0 -3.806167 3.454720 0.811065 9 7 0 8.666977 0.761157 -1.745498 10 6 0 -1.503975 -0.181599 -0.113370 11 6 0 -0.863024 -1.543007 0.272729 12 6 0 -1.380883 0.813993 1.059619 13 6 0 -2.968608 -0.394101 -0.487077 14 6 0 -0.774506 -2.470758 -0.935649 15 6 0 0.493430 -1.360989 0.887030 16 6 0 -3.929616 -0.773069 0.443023 17 6 0 -3.407228 -0.213399 -1.795967 18 6 0 2.658337 -0.932605 1.061958 19 6 0 -5.260563 -0.968977 0.133908 20 6 0 -4.733978 -0.399488 -2.159445 21 6 0 -3.286135 2.421706 1.449598 22 6 0 2.399013 -1.179830 2.382804 23 6 0 -5.637170 -0.774481 -1.182828 24 6 0 3.955741 -0.572922 0.480582 25 6 0 -2.976680 3.597012 -0.247188 26 6 0 5.120952 -0.528753 1.253766 27 6 0 4.036967 -0.265376 -0.881492 28 6 0 6.333012 -0.185311 0.687662 29 6 0 5.244330 0.078688 -1.459291 30 6 0 6.401059 0.120901 -0.675727 31 6 0 7.651072 0.474277 -1.265677 32 1 0 -1.516360 -1.984685 1.025779 33 1 0 -0.338549 1.115761 1.145108 34 1 0 -1.705162 0.377033 1.998863 35 1 0 -0.101482 -2.047741 -1.677032 36 1 0 -1.756171 -2.607128 -1.386171 37 1 0 -0.393845 -3.444430 -0.632691 38 1 0 -1.026839 1.259073 -1.300824 39 1 0 -2.679473 0.074427 -2.539683 40 1 0 -5.971775 -1.258609 0.891723 41 1 0 -5.066957 -0.258432 -3.176671 42 1 0 -3.653497 1.968130 2.354854 43 1 0 3.073728 -1.158577 3.221071 44 1 0 -3.098729 4.356310 -1.001263 45 1 0 5.086027 -0.768938 2.306784 46 1 0 3.137212 -0.299614 -1.477127 47 1 0 7.227833 -0.154854 1.292016 48 1 0 5.298184 0.315366 -2.512028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433320 0.000000 3 F 8.724043 4.673598 0.000000 4 O 4.518719 4.240075 6.279767 0.000000 5 N 4.941255 3.369739 6.039982 2.975036 0.000000 6 N 2.557698 5.337471 8.666645 3.075657 4.858753 7 N 5.852353 4.488256 6.283872 2.841143 1.350204 8 N 7.008611 4.511436 5.880502 4.799447 2.183562 9 N 9.328491 12.824334 15.686401 9.475067 11.222397 10 C 3.786687 2.865914 5.650508 1.406422 2.456046 11 C 2.829612 3.119234 6.344873 2.384911 3.809197 12 C 3.543428 2.883931 6.361715 2.398239 1.445135 13 C 4.970097 2.361561 4.124098 2.411433 2.822539 14 C 3.954037 4.141016 6.358572 2.807207 4.993331 15 C 1.743268 4.157605 7.805702 2.977160 4.290702 16 C 5.210159 1.351981 3.580556 3.719853 3.282607 17 C 6.197011 3.606258 3.605015 2.741933 3.624534 18 C 2.533472 6.251716 9.921515 4.310607 5.664736 19 C 6.520906 2.334079 2.340032 4.850401 4.315280 20 C 7.351534 4.101269 2.349996 4.127280 4.583662 21 C 5.785888 3.399316 5.781005 4.212679 1.338864 22 C 1.710320 5.996436 10.105889 5.029229 5.791512 23 C 7.462294 3.583568 1.340226 4.976941 4.846960 24 C 3.971409 7.626044 11.066781 5.110356 6.665989 25 C 6.972080 4.996866 6.157698 4.057108 2.083993 26 C 4.692395 8.702005 12.365273 6.453813 7.744171 27 C 4.963133 8.060532 11.000183 4.866678 6.835838 28 C 6.063430 9.975077 13.459804 7.382122 8.796582 29 C 6.277311 9.418772 12.211746 6.037224 8.005495 30 C 6.748421 10.301412 13.394057 7.206570 8.917168 31 C 8.171205 11.689752 14.646567 8.435422 10.172103 32 H 2.788435 2.392134 6.060861 3.295998 4.032910 33 H 3.236911 3.872031 7.397234 2.524693 2.072522 34 H 3.184693 2.297453 6.429553 3.339564 2.055342 35 H 4.386777 4.974526 6.910391 2.510427 5.181393 36 H 4.820684 3.960359 5.425638 3.092536 5.111947 37 H 3.909429 4.667741 7.042335 3.831218 5.900315 38 H 5.131525 4.526919 6.302742 0.971615 2.522107 39 H 6.390504 4.478958 4.486538 2.329425 3.892311 40 H 6.938934 2.573575 2.603263 5.817682 4.983103 41 H 8.298885 5.180637 2.589079 4.749564 5.408211 42 H 5.648117 2.990846 5.848576 4.863957 2.123800 43 H 2.442517 6.799889 11.062932 6.058493 6.586824 44 H 7.925321 5.990133 6.566693 4.655650 3.121579 45 H 4.421374 8.664796 12.603439 6.928617 7.922137 46 H 4.892388 7.452183 10.082028 3.978110 6.234070 47 H 6.760356 10.823891 14.448657 8.405983 9.670259 48 H 7.097906 9.901150 12.328120 6.218757 8.363168 6 7 8 9 10 6 N 0.000000 7 N 5.203937 0.000000 8 N 7.028460 2.251488 0.000000 9 N 7.589580 10.927030 13.014247 0.000000 10 C 3.206138 2.955300 4.401987 10.344123 0.000000 11 C 2.479793 4.452477 5.824875 10.010161 1.553487 12 C 3.578223 2.420359 3.594053 10.432208 1.543456 13 C 4.636127 3.280961 4.147300 11.760318 1.526422 14 C 2.980731 5.377050 6.881371 10.012129 2.539393 15 C 1.295247 4.924605 6.456265 8.845370 2.526140 16 C 5.505322 4.073948 4.245573 12.877019 2.557957 17 C 5.434141 3.598411 4.517838 12.113576 2.540574 18 C 1.375799 6.064831 7.816738 6.845027 4.389789 19 C 6.826856 4.960085 4.705624 14.159869 3.846175 20 C 6.768939 4.565493 4.953754 13.457490 3.829729 21 C 6.083283 2.197313 1.321088 12.483707 3.520818 22 C 2.309350 6.452642 7.902764 7.752269 4.739268 23 C 7.345177 5.140380 5.021386 14.397340 4.310285 24 C 2.448498 6.838596 8.750905 5.378749 5.505852 25 C 6.509534 1.320305 1.352108 12.077324 4.057668 26 C 3.734539 7.966595 9.785576 4.820139 6.773421 27 C 2.820550 6.749120 8.844129 4.820505 5.594557 28 C 4.865293 8.865991 10.773486 3.501923 7.877818 29 C 4.202002 7.785660 9.922883 3.501741 6.886136 30 C 5.056044 8.788477 10.840312 2.586256 7.930783 31 C 6.448512 9.941892 12.019327 1.159565 9.250560 32 H 3.318612 4.916867 5.905628 10.905044 2.132823 33 H 3.017933 2.715300 4.196033 9.464716 2.150611 34 H 3.977777 3.295396 3.911169 11.033995 2.194099 35 H 2.727914 5.317416 7.084659 9.207631 2.809717 36 H 4.013361 5.451936 6.765821 10.959766 2.750785 37 H 3.219203 6.383848 7.831133 10.051059 3.485419 38 H 3.790149 2.022789 4.123785 9.716775 1.926978 39 H 5.191693 3.547285 4.891148 11.394922 2.708198 40 H 7.568745 5.763449 5.187661 15.010911 4.704403 41 H 7.498589 5.172735 5.592775 13.845894 4.699422 42 H 6.386766 3.221634 2.148614 13.040850 3.915854 43 H 3.348707 7.281948 8.626911 7.722475 5.747029 44 H 7.239599 2.096557 2.144265 12.325212 4.891239 45 H 4.094903 8.304190 9.957287 5.620087 7.044872 46 H 2.438928 6.065514 8.218356 5.636981 4.838840 47 H 5.828508 9.780692 11.619358 3.483777 8.844223 48 H 4.828561 7.985251 10.187625 3.483542 7.229793 11 12 13 14 15 11 C 0.000000 12 C 2.538271 0.000000 13 C 2.516103 2.524407 0.000000 14 C 1.526020 3.890807 3.054146 0.000000 15 C 1.500154 2.876349 3.848214 2.482218 0.000000 16 C 3.166353 3.065125 1.390050 3.838959 4.483985 17 C 3.538409 3.649106 1.392204 3.573101 4.871403 18 C 3.659981 4.400672 5.861059 4.259197 2.213806 19 C 4.437018 4.368962 2.443186 4.850155 5.816296 20 C 4.712473 4.803973 2.431744 4.633062 6.126279 21 C 4.793270 2.523254 3.432245 5.994488 5.376837 22 C 3.901948 4.473675 6.137178 4.769680 2.429281 23 C 5.049926 5.066339 2.783879 5.155964 6.497120 24 C 4.919834 5.544220 6.993922 5.289870 3.574052 25 C 5.581903 3.464030 3.998324 6.491640 6.157100 26 C 6.148098 6.641877 8.275847 6.581895 4.716044 27 C 5.193696 5.855429 7.017850 5.293101 4.109099 28 C 7.334742 7.787242 9.377832 7.640367 5.960091 29 C 6.552065 7.125941 8.283784 6.557458 5.490806 30 C 7.512327 8.003152 9.385706 7.633675 6.287948 31 C 8.884028 9.332665 10.683534 8.931546 7.696375 32 H 1.090419 2.802159 2.632056 2.152630 2.108911 33 H 2.846957 1.088501 3.443969 4.169260 2.625468 34 H 2.715748 1.085481 2.893241 4.193733 3.015078 35 H 2.153201 4.161207 3.517233 1.086993 2.720287 36 H 2.163797 4.222179 2.678780 1.088684 3.432348 37 H 2.157620 4.687464 3.994385 1.088449 2.727185 38 H 3.217850 2.427990 2.676871 3.756151 3.736663 39 H 3.718231 3.897212 2.125160 3.560870 4.885702 40 H 5.153967 5.039856 3.415769 5.640940 6.466017 41 H 5.587625 5.716939 3.414000 5.323694 6.974755 42 H 4.944701 2.859098 3.758428 6.230548 5.516751 43 H 4.933409 5.329772 7.130541 5.814554 3.485205 44 H 6.436099 4.443674 4.779929 7.212155 7.011188 45 H 6.334648 6.773627 8.533657 6.910528 4.843364 46 H 4.539814 5.299848 6.186289 4.506507 3.702072 47 H 8.272114 8.666179 10.353251 8.623417 6.853536 48 H 7.012055 7.590470 8.540704 6.864767 6.119594 16 17 18 19 20 16 C 0.000000 17 C 2.366262 0.000000 18 C 6.618886 6.743595 0.000000 19 C 1.380345 2.780317 7.973179 0.000000 20 C 2.749438 1.388169 8.081336 2.420966 0.000000 21 C 3.410842 4.182359 6.836550 4.138373 4.804225 22 C 6.631723 7.218626 1.368577 7.985681 8.492381 23 C 2.357783 2.379789 8.595320 1.383277 1.382084 24 C 7.887986 7.715260 1.466501 9.231321 9.083559 25 C 4.525713 4.135615 7.347429 5.119532 4.766218 26 C 9.090092 9.062570 2.502870 10.451016 10.430071 27 C 8.091881 7.500334 2.474432 9.379240 8.864572 28 C 10.282355 10.051939 3.768525 11.633217 11.429355 29 C 9.407740 8.663032 3.750569 10.676547 10.014265 30 C 10.429460 9.877712 4.258802 11.740390 11.245501 31 C 11.772335 11.092345 5.685473 13.067216 12.447962 32 H 2.762502 3.830808 4.305378 3.980722 4.797038 33 H 4.117810 4.453468 3.630984 5.440117 5.704021 34 H 2.948146 4.200758 4.651136 4.234463 5.202715 35 H 4.557854 3.782449 4.045021 5.573092 4.940596 36 H 3.381359 2.936642 5.318388 4.156313 3.786683 37 H 4.560154 4.568725 4.300804 5.513663 5.517192 38 H 3.949268 2.842462 4.895582 4.994705 4.151016 39 H 3.343298 1.079623 6.517526 3.859897 2.142468 40 H 2.146508 3.859151 8.637945 1.078886 3.402920 41 H 3.828915 2.159415 8.837459 3.391503 1.079593 42 H 3.353432 4.695639 7.065770 4.017693 5.210754 43 H 7.544070 8.250262 2.210290 8.889709 9.512437 44 H 5.393224 4.648544 8.085377 5.858397 5.160721 45 H 9.206271 9.448628 2.733140 10.574182 10.794267 46 H 7.338337 6.552770 2.660254 8.577068 7.901340 47 H 11.206767 11.074456 4.640917 12.568374 12.452203 48 H 9.750349 8.750802 4.615150 10.960732 10.063777 21 22 23 24 25 21 C 0.000000 22 C 6.794325 0.000000 23 C 4.761580 8.801039 0.000000 24 C 7.896300 2.531835 9.738147 0.000000 25 C 2.087148 7.657229 5.202266 8.122589 0.000000 26 C 8.911940 3.017876 11.033339 1.399100 9.211213 27 C 8.141389 3.764937 9.692209 1.398724 8.031913 28 C 9.995253 4.397604 12.129761 2.417548 10.092090 29 C 9.312368 4.943823 10.918396 2.418298 9.024013 30 C 10.180985 5.202200 12.082128 2.792494 10.010444 31 C 11.436245 6.605423 13.347046 4.219185 11.123754 32 H 4.767390 4.221310 4.829453 5.677518 5.908326 33 H 3.238282 3.780989 6.088324 4.661992 3.880056 34 H 2.642320 4.406301 5.187469 5.937458 4.126713 35 H 6.316153 4.846444 5.701691 4.826121 6.494186 36 H 5.972566 5.788602 4.296755 6.344187 6.424817 37 H 6.863878 4.692726 5.909631 5.329525 7.510096 38 H 3.744457 5.590513 5.040279 5.599618 3.221488 39 H 4.668203 7.182970 3.362986 7.318956 4.213368 40 H 4.590055 8.502919 2.156410 9.959658 5.817625 41 H 5.635320 9.354008 2.137021 9.740816 5.274047 42 H 1.077114 6.822267 4.896128 8.238346 3.143558 43 H 7.510286 1.076282 9.768398 2.937894 8.441083 44 H 3.128024 8.504466 5.727274 8.732625 1.077061 45 H 9.000448 2.719311 11.276718 2.156613 9.517958 46 H 7.565097 4.027255 8.792150 2.139465 7.353647 47 H 10.826219 5.055481 13.115528 3.397026 10.980789 48 H 9.686160 5.882193 11.069621 3.398077 9.185427 26 27 28 29 30 26 C 0.000000 27 C 2.409091 0.000000 28 C 1.381128 2.782171 0.000000 29 C 2.782963 1.382012 2.421638 0.000000 30 C 2.404926 2.404263 1.399009 1.397775 0.000000 31 C 3.708796 3.708968 2.447013 2.446709 1.426691 32 H 6.798944 6.118264 8.060069 7.492665 8.367446 33 H 5.702840 5.015953 6.812618 6.247155 7.051773 34 H 6.926143 6.456096 8.163805 7.768093 8.539898 35 H 6.178245 4.575639 7.103741 5.757327 6.927385 36 H 7.654001 6.268888 8.694875 7.498398 8.630602 37 H 6.517121 5.458972 7.590506 6.699600 7.673601 38 H 6.893300 5.304895 7.759364 6.383258 7.540547 39 H 8.694866 6.926444 9.576434 7.997119 9.269981 40 H 11.122606 10.213017 12.353194 11.537619 12.547788 41 H 11.112846 9.388788 12.037347 10.458762 11.743680 42 H 9.189003 8.637460 10.351193 9.863520 10.662588 43 H 2.908281 4.307745 4.241267 5.305481 5.281405 44 H 9.824060 8.502498 10.603609 9.386931 10.406279 45 H 1.080627 3.393995 2.125358 3.863528 3.378830 46 H 3.383120 1.079588 3.861672 2.140882 3.387000 47 H 2.140142 3.862379 1.080220 3.399781 2.152117 48 H 3.863309 2.141630 3.399936 1.080358 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370032 3.318771 0.000000 34 H 9.909884 2.561298 1.772638 0.000000 35 H 8.162835 3.051401 4.245989 4.686526 0.000000 36 H 9.899788 2.502488 4.719844 4.512901 1.770738 37 H 8.970932 2.478189 4.894790 4.821640 1.768294 38 H 8.713397 4.021776 2.544969 3.482248 3.454394 39 H 10.416483 4.278468 4.487982 4.651800 3.448739 40 H 13.901052 4.516180 6.118421 4.701603 6.456127 41 H 12.881655 5.766046 6.551644 6.204163 5.486939 42 H 11.963826 4.685994 3.630276 2.540537 6.708215 43 H 6.614318 5.154675 4.596288 5.166206 5.904573 44 H 11.432337 6.842588 4.767249 5.174691 7.102959 45 H 4.570286 6.834510 5.858976 6.894078 6.664561 46 H 4.584599 5.546147 4.578244 5.999078 3.685790 47 H 2.667720 8.937565 7.673732 8.976688 8.131243 48 H 2.667345 8.015257 6.766686 8.330594 5.952973 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935318 4.792705 0.000000 39 H 3.061669 4.609020 2.381040 0.000000 40 H 4.977813 6.181825 5.966438 4.938703 0.000000 41 H 4.436618 6.201645 4.705760 2.493318 4.286127 42 H 6.207101 6.989032 4.556982 5.337727 4.234030 43 H 6.830293 5.665745 6.565609 8.234434 9.341145 44 H 7.102119 8.264610 3.738361 4.569139 6.585219 45 H 7.989526 6.769621 7.382059 9.192523 11.158726 46 H 5.410924 4.803259 4.449709 5.924758 9.460696 47 H 9.690132 8.521489 8.767075 10.624932 13.251723 48 H 7.718320 7.075816 6.508726 7.981342 11.877496 41 42 43 44 45 41 H 0.000000 42 H 6.128068 0.000000 43 H 10.392888 7.468747 0.000000 44 H 5.468287 4.156284 9.292003 0.000000 45 H 11.550411 9.158228 2.244346 10.207917 0.000000 46 H 8.378458 8.120374 4.776496 7.796861 4.282069 47 H 13.082116 11.137326 4.688849 11.499896 2.448302 48 H 10.402267 10.322343 6.323698 9.440328 4.943852 46 47 48 46 H 0.000000 47 H 4.941890 0.000000 48 H 2.473666 4.291317 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900728 0.0620334 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4057550502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3659389404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000004 0.000002 -0.000004 Rot= 1.000000 0.000005 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1705. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3148 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1705. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3102 591. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 5 cycles NFock= 5 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002480 -0.000003498 -0.000000780 2 9 0.000001437 -0.000003215 -0.000000333 3 9 -0.000000431 -0.000000101 -0.000000936 4 8 -0.000000371 0.000000294 0.000001404 5 7 -0.000001525 -0.000000326 0.000003720 6 7 -0.000000486 -0.000000541 -0.000001984 7 7 -0.000000029 0.000001402 0.000005190 8 7 -0.000002747 -0.000002282 0.000005814 9 7 0.000000372 0.000004410 0.000000617 10 6 -0.000000823 -0.000000005 -0.000000537 11 6 0.000000969 -0.000001782 -0.000003076 12 6 -0.000000946 -0.000003967 -0.000000209 13 6 0.000000937 -0.000000800 0.000001683 14 6 0.000000409 0.000002683 -0.000001967 15 6 -0.000000812 -0.000001319 -0.000002692 16 6 0.000001375 -0.000001270 -0.000002771 17 6 -0.000000563 0.000001356 -0.000000283 18 6 0.000003195 -0.000000032 -0.000000797 19 6 -0.000001330 -0.000001981 -0.000001641 20 6 0.000000365 0.000001942 -0.000000275 21 6 -0.000001109 -0.000001246 0.000002776 22 6 -0.000000789 -0.000002073 -0.000002827 23 6 0.000000698 -0.000000311 0.000001847 24 6 -0.000001433 0.000000500 -0.000001540 25 6 0.000000579 -0.000002570 0.000004252 26 6 -0.000000688 -0.000000366 -0.000000931 27 6 0.000000034 0.000001737 0.000002342 28 6 0.000001349 0.000001463 -0.000002469 29 6 0.000000413 0.000003811 -0.000001509 30 6 -0.000000072 0.000001841 0.000001558 31 6 -0.000001051 0.000004951 -0.000000719 32 1 0.000000355 -0.000001526 -0.000002598 33 1 -0.000000311 -0.000001638 0.000001070 34 1 0.000000175 -0.000002319 0.000002065 35 1 0.000000451 0.000002009 -0.000002521 36 1 0.000000301 0.000001262 -0.000003402 37 1 0.000001102 0.000000427 -0.000004325 38 1 0.000000094 0.000001972 0.000001618 39 1 -0.000000587 0.000002445 0.000000137 40 1 0.000000570 -0.000002885 -0.000001135 41 1 0.000000077 0.000002742 0.000000338 42 1 0.000000164 -0.000004416 0.000003307 43 1 0.000000127 -0.000003603 -0.000001394 44 1 -0.000001698 0.000000443 0.000006568 45 1 0.000000513 -0.000001583 -0.000001433 46 1 -0.000000312 0.000002898 -0.000000959 47 1 -0.000000149 0.000000322 -0.000000804 48 1 -0.000000278 0.000004744 0.000000546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006568 RMS 0.000002036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002018 RMS 0.000000557 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.03D-09 DEPred=-9.08D-10 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.45D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00254 0.00362 0.00585 0.00620 Eigenvalues --- 0.00785 0.00995 0.01353 0.01378 0.01593 Eigenvalues --- 0.01781 0.01851 0.01917 0.02110 0.02117 Eigenvalues --- 0.02180 0.02183 0.02189 0.02223 0.02225 Eigenvalues --- 0.02229 0.02240 0.02256 0.02259 0.02284 Eigenvalues --- 0.02293 0.02315 0.02321 0.02332 0.02400 Eigenvalues --- 0.02420 0.02489 0.02538 0.02898 0.03281 Eigenvalues --- 0.04015 0.04647 0.04933 0.05164 0.05574 Eigenvalues --- 0.05669 0.05746 0.05986 0.06193 0.06261 Eigenvalues --- 0.07347 0.07903 0.08268 0.09238 0.12880 Eigenvalues --- 0.15226 0.15474 0.15869 0.15975 0.15995 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16023 0.16049 0.16078 0.16673 0.17038 Eigenvalues --- 0.17916 0.19257 0.19888 0.21944 0.22338 Eigenvalues --- 0.22601 0.22794 0.23402 0.23644 0.23967 Eigenvalues --- 0.24413 0.24530 0.24749 0.24956 0.25059 Eigenvalues --- 0.25072 0.25516 0.25915 0.26599 0.27355 Eigenvalues --- 0.28057 0.29253 0.29343 0.29777 0.30476 Eigenvalues --- 0.32067 0.32931 0.33494 0.34534 0.34946 Eigenvalues --- 0.34974 0.35054 0.35227 0.35323 0.35876 Eigenvalues --- 0.35933 0.35939 0.35963 0.36029 0.36061 Eigenvalues --- 0.36150 0.36316 0.36362 0.36498 0.36597 Eigenvalues --- 0.38363 0.41280 0.41741 0.42193 0.42906 Eigenvalues --- 0.43487 0.45182 0.45526 0.46191 0.47112 Eigenvalues --- 0.47301 0.47404 0.48007 0.48116 0.48324 Eigenvalues --- 0.48744 0.49595 0.50558 0.52410 0.52937 Eigenvalues --- 0.53714 0.55556 0.55969 0.57454 0.61815 Eigenvalues --- 0.64924 0.65978 1.28582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.77951410D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.04808499D-04 Quartic linear search produced a step of 0.16742. Iteration 1 RMS(Cart)= 0.00007994 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 0.00000 0.00000 0.00000 0.00001 3.29431 R2 3.23204 -0.00000 -0.00000 -0.00000 -0.00000 3.23203 R3 2.55487 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55151 R8 2.73091 0.00000 -0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59988 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55511 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93566 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88376 -0.00000 0.00000 -0.00000 -0.00000 2.88376 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63088 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 -0.00000 -0.00000 -0.00000 2.05731 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 -0.00000 -0.00000 -0.00000 2.60847 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58624 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77129 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61402 -0.00000 0.00000 -0.00000 0.00000 2.61402 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60995 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61162 0.00000 -0.00000 0.00000 -0.00000 2.61162 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 -0.00000 -0.00000 -0.00000 2.69605 A1 1.56027 0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86449 0.00000 -0.00000 0.00000 0.00000 1.86450 A3 2.09305 -0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00001 1.79168 A9 1.87202 -0.00000 -0.00000 -0.00001 -0.00001 1.87201 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00001 0.00001 1.92944 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91212 -0.00000 0.00000 -0.00001 -0.00001 1.91211 A14 1.93091 -0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 -0.00000 0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00001 0.00001 1.88402 A21 1.92840 0.00000 -0.00000 0.00001 0.00001 1.92841 A22 1.90168 -0.00000 -0.00000 -0.00001 -0.00001 1.90168 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89113 A25 1.95423 0.00000 0.00000 0.00001 0.00001 1.95423 A26 1.90680 0.00000 -0.00000 -0.00000 -0.00001 1.90679 A27 2.13827 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11111 0.00000 -0.00000 0.00001 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11708 0.00000 0.00000 0.00001 0.00001 2.11709 A38 2.17923 -0.00000 -0.00000 -0.00000 -0.00001 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05994 0.00000 -0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00005 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20751 0.00000 -0.00000 -0.00000 -0.00000 2.20750 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04399 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12573 0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12232 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09404 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00001 -0.00001 2.14135 A56 2.21585 0.00000 0.00000 0.00000 0.00001 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10747 -0.00000 -0.00000 -0.00001 -0.00001 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 -0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 0.00000 0.00000 2.08444 A65 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07470 A66 2.00370 0.00000 0.00000 0.00001 0.00001 2.00370 A67 2.12315 0.00000 -0.00000 -0.00000 -0.00000 2.12315 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09252 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09376 A82 2.09418 0.00000 -0.00000 -0.00000 -0.00000 2.09417 A83 2.09525 0.00000 -0.00000 -0.00000 -0.00000 2.09525 A84 3.14184 -0.00000 0.00000 -0.00001 -0.00001 3.14183 A85 3.14200 0.00000 0.00000 0.00002 0.00002 3.14202 D1 0.00566 0.00000 -0.00000 0.00002 0.00002 0.00568 D2 -3.13053 0.00000 -0.00000 0.00002 0.00001 -3.13052 D3 -0.00497 -0.00000 0.00000 -0.00002 -0.00002 -0.00499 D4 3.13792 -0.00000 0.00000 0.00000 0.00001 3.13793 D5 -2.88958 -0.00000 0.00000 0.00001 0.00001 -2.88957 D6 -0.81263 0.00000 0.00000 0.00001 0.00001 -0.81261 D7 1.30981 0.00000 0.00000 0.00002 0.00002 1.30983 D8 3.02681 -0.00000 -0.00001 -0.00006 -0.00006 3.02675 D9 0.01448 -0.00000 0.00000 -0.00003 -0.00003 0.01445 D10 -1.01136 -0.00000 -0.00000 -0.00005 -0.00005 -1.01141 D11 1.06442 -0.00000 -0.00000 -0.00005 -0.00005 1.06436 D12 3.13157 -0.00000 -0.00001 -0.00006 -0.00006 3.13150 D13 1.97111 -0.00000 -0.00002 -0.00008 -0.00010 1.97102 D14 -2.23630 -0.00000 -0.00002 -0.00008 -0.00010 -2.23639 D15 -0.16914 -0.00000 -0.00002 -0.00009 -0.00011 -0.16925 D16 -0.02084 0.00000 -0.00001 0.00003 0.00003 -0.02082 D17 3.12721 0.00000 -0.00000 0.00002 0.00002 3.12723 D18 -3.01614 0.00000 0.00001 0.00006 0.00007 -3.01608 D19 0.13191 0.00000 0.00001 0.00005 0.00006 0.13197 D20 -0.00462 -0.00000 0.00000 -0.00002 -0.00001 -0.00463 D21 3.13135 -0.00000 0.00000 -0.00001 -0.00001 3.13134 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00064 D23 -3.13918 0.00000 -0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 -0.00000 0.00002 0.00002 -0.00383 D25 3.13247 0.00000 -0.00000 0.00001 0.00000 3.13248 D26 0.01707 -0.00000 0.00000 -0.00002 -0.00001 0.01705 D27 -3.13133 0.00000 -0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00001 -0.00001 -0.00811 D29 3.13888 0.00000 -0.00000 0.00001 0.00001 3.13889 D30 -0.92525 -0.00000 -0.00000 -0.00001 -0.00001 -0.92526 D31 1.22953 -0.00000 -0.00001 -0.00001 -0.00002 1.22951 D32 -3.00425 0.00000 -0.00000 -0.00001 -0.00001 -3.00426 D33 -2.98640 -0.00000 -0.00000 -0.00001 -0.00001 -2.98642 D34 -0.83162 -0.00000 -0.00001 -0.00002 -0.00002 -0.83164 D35 1.21778 -0.00000 -0.00000 -0.00001 -0.00001 1.21777 D36 1.16962 0.00000 -0.00000 -0.00001 -0.00001 1.16960 D37 -2.95879 -0.00000 -0.00001 -0.00001 -0.00002 -2.95881 D38 -0.90939 0.00000 -0.00000 -0.00001 -0.00001 -0.90940 D39 1.28798 0.00000 0.00000 0.00000 0.00000 1.28798 D40 -0.79420 0.00000 0.00000 0.00000 0.00001 -0.79419 D41 -2.89834 0.00000 0.00000 0.00001 0.00001 -2.89833 D42 -2.94953 0.00000 0.00000 -0.00000 -0.00000 -2.94953 D43 1.25148 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85266 0.00000 0.00000 0.00000 0.00001 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00001 -0.00001 -0.83356 D46 -2.91573 -0.00000 0.00000 -0.00001 -0.00000 -2.91573 D47 1.26332 -0.00000 0.00000 -0.00000 0.00000 1.26332 D48 -3.03998 -0.00000 -0.00000 -0.00003 -0.00003 -3.04000 D49 0.10130 -0.00000 -0.00000 -0.00002 -0.00002 0.10128 D50 1.18380 0.00000 0.00000 -0.00002 -0.00002 1.18378 D51 -1.95811 0.00000 0.00000 -0.00001 -0.00001 -1.95812 D52 -0.93768 -0.00000 -0.00000 -0.00002 -0.00002 -0.93769 D53 2.20360 0.00000 -0.00000 -0.00001 -0.00001 2.20359 D54 1.12645 0.00000 0.00000 0.00002 0.00002 1.12647 D55 -0.97295 0.00000 0.00000 0.00002 0.00002 -0.97293 D56 -3.06701 0.00000 0.00000 0.00002 0.00002 -3.06699 D57 -1.04233 0.00000 0.00001 0.00002 0.00003 -1.04230 D58 3.14147 -0.00000 0.00001 0.00002 0.00002 3.14149 D59 1.04740 -0.00000 0.00001 0.00002 0.00003 1.04743 D60 -3.11334 -0.00000 0.00001 0.00002 0.00002 -3.11332 D61 1.07045 -0.00000 0.00000 0.00001 0.00002 1.07047 D62 -1.02361 -0.00000 0.00001 0.00001 0.00002 -1.02359 D63 1.84487 -0.00000 -0.00001 -0.00003 -0.00004 1.84483 D64 -1.29070 0.00000 -0.00001 -0.00004 -0.00005 -1.29075 D65 -2.27487 -0.00000 -0.00001 -0.00003 -0.00005 -2.27492 D66 0.87274 -0.00000 -0.00001 -0.00004 -0.00005 0.87269 D67 -0.18633 -0.00000 -0.00001 -0.00003 -0.00004 -0.18638 D68 2.96128 -0.00000 -0.00001 -0.00004 -0.00005 2.96123 D69 0.00560 0.00000 0.00000 0.00001 0.00002 0.00562 D70 3.13873 0.00000 0.00000 0.00001 0.00001 3.13874 D71 -3.13569 -0.00000 0.00000 0.00001 0.00001 -3.13568 D72 -0.00256 -0.00000 0.00000 0.00000 0.00000 -0.00256 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00001 -3.14052 D74 0.00756 0.00000 -0.00000 -0.00000 -0.00001 0.00755 D75 0.00078 0.00000 -0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 -0.00000 0.00000 0.00000 -3.13433 D77 3.13578 -0.00000 -0.00000 -0.00001 -0.00001 3.13577 D78 -0.00299 -0.00000 -0.00000 -0.00001 -0.00001 -0.00300 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13587 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00360 0.00000 -0.00000 0.00001 0.00001 0.00362 D86 -3.13943 -0.00000 -0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13991 0.00000 -0.00000 0.00001 0.00001 -3.13990 D88 0.00025 -0.00000 -0.00000 -0.00001 -0.00002 0.00023 D89 -3.07002 0.00000 0.00001 -0.00005 -0.00005 -3.07007 D90 0.07127 -0.00000 0.00001 -0.00006 -0.00005 0.07122 D91 0.07356 0.00000 0.00001 -0.00005 -0.00004 0.07352 D92 -3.06832 -0.00000 0.00001 -0.00005 -0.00005 -3.06837 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00257 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 -0.00001 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 -0.00000 0.00001 0.00000 3.13458 D112 -0.00412 -0.00000 -0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 -0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000429 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-3.596272D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564433 2.599769 2 9 0 -3.557543 -0.955189 1.729964 3 9 0 -6.923257 -0.957192 -1.512642 4 8 0 -0.782796 0.323025 -1.210293 5 7 0 -2.190485 1.985942 0.815546 6 7 0 1.565189 -1.041335 0.233698 7 7 0 -1.982682 2.729241 -0.292323 8 7 0 -3.806298 3.454645 0.811053 9 7 0 8.667018 0.761007 -1.745543 10 6 0 -1.503977 -0.181561 -0.113340 11 6 0 -0.863017 -1.542973 0.272738 12 6 0 -1.380921 0.814010 1.059672 13 6 0 -2.968601 -0.394079 -0.487074 14 6 0 -0.774486 -2.470701 -0.935657 15 6 0 0.493435 -1.360954 0.887039 16 6 0 -3.929609 -0.773101 0.443004 17 6 0 -3.407214 -0.213346 -1.795963 18 6 0 2.658348 -0.932579 1.061951 19 6 0 -5.260547 -0.969035 0.133870 20 6 0 -4.733956 -0.399457 -2.159460 21 6 0 -3.286252 2.421646 1.449596 22 6 0 2.399021 -1.179753 2.382805 23 6 0 -5.637148 -0.774507 -1.182864 24 6 0 3.955755 -0.572925 0.480567 25 6 0 -2.976728 3.597017 -0.247127 26 6 0 5.120955 -0.528684 1.253763 27 6 0 4.036998 -0.265485 -0.881530 28 6 0 6.333021 -0.185274 0.687649 29 6 0 5.244365 0.078545 -1.459342 30 6 0 6.401082 0.120831 -0.675763 31 6 0 7.651100 0.474173 -1.265721 32 1 0 -1.516356 -1.984667 1.025776 33 1 0 -0.338593 1.115791 1.145185 34 1 0 -1.705205 0.377031 1.998906 35 1 0 -0.101444 -2.047679 -1.677021 36 1 0 -1.756144 -2.607054 -1.386197 37 1 0 -0.393839 -3.444381 -0.632708 38 1 0 -1.026817 1.259138 -1.300753 39 1 0 -2.679461 0.074521 -2.539665 40 1 0 -5.971762 -1.258710 0.891667 41 1 0 -5.066924 -0.258378 -3.176686 42 1 0 -3.653652 1.968017 2.354810 43 1 0 3.073735 -1.158484 3.221073 44 1 0 -3.098757 4.356336 -1.001185 45 1 0 5.086019 -0.768782 2.306800 46 1 0 3.137254 -0.299780 -1.477177 47 1 0 7.227831 -0.154760 1.292014 48 1 0 5.298231 0.315139 -2.512097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433320 0.000000 3 F 8.724050 4.673599 0.000000 4 O 4.518680 4.240066 6.279779 0.000000 5 N 4.941228 3.369757 6.040003 2.975047 0.000000 6 N 2.557700 5.337472 8.666631 3.075650 4.858810 7 N 5.852301 4.488302 6.283967 2.841175 1.350203 8 N 7.008604 4.511420 5.880417 4.799422 2.183566 9 N 9.328488 12.824366 15.686399 9.475089 11.222522 10 C 3.786673 2.865903 5.650508 1.406419 2.456052 11 C 2.829621 3.119209 6.344858 2.384904 3.809206 12 C 3.543403 2.883927 6.361716 2.398242 1.445136 13 C 4.970097 2.361557 4.124098 2.411437 2.822550 14 C 3.954060 4.140980 6.358538 2.807205 4.993338 15 C 1.743272 4.157594 7.805691 2.977139 4.290717 16 C 5.210163 1.351982 3.580554 3.719854 3.282630 17 C 6.197014 3.606257 3.605016 2.741946 3.624538 18 C 2.533473 6.251724 9.921506 4.310582 5.664774 19 C 6.520912 2.334080 2.340031 4.850406 4.315305 20 C 7.351539 4.101268 2.349996 4.127294 4.583670 21 C 5.785889 3.399297 5.780934 4.212661 1.338866 22 C 1.710317 5.996439 10.105885 5.029181 5.791501 23 C 7.462301 3.583569 1.340225 4.976952 4.846980 24 C 3.971408 7.626058 11.066772 5.110343 6.666054 25 C 6.972042 4.996880 6.157714 4.057098 2.083990 26 C 4.692391 8.702011 12.365260 6.453779 7.744194 27 C 4.963135 8.060561 11.000180 4.866708 6.835974 28 C 6.063427 9.975091 13.459793 7.382100 8.796629 29 C 6.277313 9.418803 12.211741 6.037257 8.005640 30 C 6.748419 10.301435 13.394048 7.206575 8.917268 31 C 8.171202 11.689776 14.646557 8.435432 10.172212 32 H 2.788461 2.392102 6.060845 3.295991 4.032913 33 H 3.236866 3.872023 7.397236 2.524693 2.072517 34 H 3.184683 2.297454 6.429555 3.339568 2.055342 35 H 4.386778 4.974505 6.910378 2.510441 5.181417 36 H 4.820712 3.960322 5.425595 3.092526 5.111941 37 H 3.909471 4.667688 7.042278 3.831219 5.900321 38 H 5.131474 4.526926 6.302778 0.971615 2.522119 39 H 6.390508 4.478957 4.486537 2.329446 3.892308 40 H 6.938944 2.573581 2.603259 5.817687 4.983133 41 H 8.298889 5.180636 2.589084 4.749577 5.408216 42 H 5.648132 2.990786 5.848448 4.863925 2.123797 43 H 2.442511 6.799895 11.062929 6.058441 6.586804 44 H 7.925275 5.990154 6.566732 4.655641 3.121575 45 H 4.421369 8.664794 12.603426 6.928563 7.922112 46 H 4.892396 7.452222 10.082030 3.978179 6.234252 47 H 6.760351 10.823899 14.448643 8.405949 9.670279 48 H 7.097909 9.901189 12.328119 6.218814 8.363352 6 7 8 9 10 6 N 0.000000 7 N 5.203973 0.000000 8 N 7.028517 2.251493 0.000000 9 N 7.589586 10.927118 13.014433 0.000000 10 C 3.206155 2.955328 4.401952 10.344161 0.000000 11 C 2.479788 4.452500 5.824849 10.010162 1.553489 12 C 3.578282 2.420356 3.594053 10.432312 1.543458 13 C 4.636130 3.281021 4.147234 11.760340 1.526422 14 C 2.980697 5.377082 6.881323 10.012085 2.539394 15 C 1.295247 4.924607 6.456274 8.845375 2.526140 16 C 5.505321 4.074019 4.245528 12.877042 2.557953 17 C 5.434140 3.598478 4.517738 12.113586 2.540578 18 C 1.375801 6.064829 7.816798 6.845025 4.389794 19 C 6.826848 4.960170 4.705568 14.159883 3.846172 20 C 6.768931 4.565573 4.953645 13.457492 3.829732 21 C 6.083348 2.197314 1.321087 12.483881 3.520790 22 C 2.309350 6.452586 7.902786 7.752264 4.739254 23 C 7.345168 5.140470 5.021300 14.397345 4.310286 24 C 2.448502 6.838618 8.751000 5.378748 5.505867 25 C 6.509571 1.320304 1.352110 12.077459 4.057653 26 C 3.734544 7.966563 9.785640 4.820135 6.773419 27 C 2.820553 6.749230 8.844292 4.820507 5.594602 28 C 4.865299 8.865984 10.773580 3.501916 7.877825 29 C 4.202006 7.785778 9.923066 3.501745 6.886182 30 C 5.056048 8.788535 10.840459 2.586256 7.930809 31 C 6.448514 9.941961 12.019491 1.159565 9.250589 32 H 3.318611 4.916887 5.905596 10.905046 2.132822 33 H 3.018010 2.715268 4.196053 9.464840 2.150611 34 H 3.977838 3.295393 3.911176 11.034099 2.194106 35 H 2.727863 5.317463 7.084633 9.207569 2.809732 36 H 4.013327 5.451966 6.765740 10.959711 2.750776 37 H 3.219173 6.383878 7.831084 10.051011 3.485418 38 H 3.790147 2.022823 4.123771 9.716811 1.926978 39 H 5.191698 3.547334 4.891044 11.394931 2.708208 40 H 7.568738 5.763535 5.187624 15.010929 4.704401 41 H 7.498578 5.172811 5.592655 13.845883 4.699424 42 H 6.386831 3.221632 2.148616 13.041038 3.915808 43 H 3.348707 7.281876 8.626935 7.722470 5.747011 44 H 7.239625 2.096555 2.144264 12.325336 4.891226 45 H 4.094910 8.304104 9.957304 5.620079 7.044854 46 H 2.438932 6.065690 8.218553 5.636983 4.838910 47 H 5.828513 9.780652 11.619429 3.483768 8.844220 48 H 4.828563 7.985423 10.187849 3.483551 7.229854 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516099 2.524407 0.000000 14 C 1.526019 3.890813 3.054132 0.000000 15 C 1.500154 2.876366 3.848211 2.482213 0.000000 16 C 3.166334 3.065127 1.390049 3.838925 4.483978 17 C 3.538413 3.649106 1.392206 3.573099 4.871403 18 C 3.659980 4.400713 5.861060 4.259179 2.213808 19 C 4.436998 4.368965 2.443186 4.850116 5.816285 20 C 4.712471 4.803972 2.431744 4.633049 6.126275 21 C 4.793252 2.523256 3.432186 5.994452 5.376855 22 C 3.901949 4.473671 6.137170 4.769684 2.429281 23 C 5.049914 5.066341 2.783880 5.155935 6.497112 24 C 4.919833 5.544282 6.993928 5.289841 3.574055 25 C 5.581893 3.464023 3.998311 6.491621 6.157097 26 C 6.148099 6.641905 8.275842 6.581885 4.716047 27 C 5.193695 5.855547 7.017874 5.293041 4.109103 28 C 7.334743 7.787289 9.377832 7.640350 5.960095 29 C 6.552064 7.126062 8.283809 6.557398 5.490810 30 C 7.512326 8.003238 9.385718 7.633633 6.287951 31 C 8.884026 9.332757 10.683548 8.931501 7.696378 32 H 1.090418 2.802157 2.632052 2.152630 2.108916 33 H 2.846965 1.088500 3.443969 4.169272 2.625486 34 H 2.715760 1.085481 2.893246 4.193742 3.015105 35 H 2.153203 4.161227 3.517237 1.086993 2.720271 36 H 2.163795 4.222173 2.678756 1.088684 3.432343 37 H 2.157617 4.687469 3.994364 1.088450 2.727188 38 H 3.217845 2.427990 2.676887 3.756150 3.736641 39 H 3.718247 3.897213 2.125163 3.560888 4.885709 40 H 5.153945 5.039862 3.415770 5.640896 6.466007 41 H 5.587624 5.716937 3.413999 5.323684 6.974750 42 H 4.944665 2.859094 3.758337 6.230488 5.516768 43 H 4.933409 5.329760 7.130532 5.814560 3.485205 44 H 6.436090 4.443666 4.779926 7.212139 7.011179 45 H 6.334652 6.773616 8.533642 6.910541 4.843368 46 H 4.539813 5.300004 6.186329 4.506423 3.702079 47 H 8.272115 8.666206 10.353244 8.623409 6.853539 48 H 7.012052 7.590618 8.540739 6.864690 6.119598 16 17 18 19 20 16 C 0.000000 17 C 2.366261 0.000000 18 C 6.618890 6.743590 0.000000 19 C 1.380344 2.780317 7.973178 0.000000 20 C 2.749436 1.388168 8.081328 2.420967 0.000000 21 C 3.410798 4.182280 6.836620 4.138320 4.804139 22 C 6.631723 7.218615 1.368576 7.985680 8.492373 23 C 2.357782 2.379789 8.595315 1.383278 1.382085 24 C 7.887993 7.715257 1.466501 9.231323 9.083551 25 C 4.525726 4.135587 7.347449 5.119553 4.766201 26 C 9.090092 9.062557 2.502870 10.451012 10.430056 27 C 8.091903 7.500347 2.474432 9.379252 8.864575 28 C 10.282361 10.051929 3.768525 11.633218 11.429342 29 C 9.407763 8.663044 3.750570 10.676559 10.014267 30 C 10.429474 9.877712 4.258801 11.740396 11.245494 31 C 11.772350 11.092346 5.685471 13.067223 12.447955 32 H 2.762482 3.830813 4.305386 3.980700 4.797037 33 H 4.117811 4.453469 3.631033 5.440118 5.704022 34 H 2.948153 4.200763 4.651189 4.234467 5.202717 35 H 4.557839 3.782465 4.044980 5.573073 4.940603 36 H 3.381317 2.936627 5.318368 4.156266 3.786658 37 H 4.560105 4.568717 4.300798 5.513603 5.517168 38 H 3.949288 2.842486 4.895553 4.994733 4.151047 39 H 3.343298 1.079622 6.517522 3.859897 2.142466 40 H 2.146510 3.859151 8.637949 1.078886 3.402919 41 H 3.828914 2.159413 8.837445 3.391505 1.079593 42 H 3.353339 4.695529 7.065853 4.017581 5.210625 43 H 7.544071 8.250250 2.210291 8.889711 9.512428 44 H 5.393247 4.648527 8.085382 5.858435 5.160721 45 H 9.206264 9.448607 2.733142 10.574174 10.794248 46 H 7.338370 6.552797 2.660255 8.577087 7.901353 47 H 11.206767 11.074440 4.640917 12.568370 12.452184 48 H 9.750380 8.750824 4.615149 10.960750 10.063785 21 22 23 24 25 21 C 0.000000 22 C 6.794357 0.000000 23 C 4.761507 8.801036 0.000000 24 C 7.896401 2.531832 9.738142 0.000000 25 C 2.087144 7.657202 5.202275 8.122639 0.000000 26 C 8.912011 3.017872 11.033330 1.399100 9.211219 27 C 8.141549 3.764936 9.692214 1.398724 8.032045 28 C 9.995349 4.397601 12.129754 2.417550 10.092123 29 C 9.312544 4.943823 10.918400 2.418300 9.024161 30 C 10.181127 5.202197 12.082126 2.792494 10.010541 31 C 11.436401 6.605418 13.347044 4.219183 11.123866 32 H 4.767363 4.221326 4.829441 5.677523 5.908313 33 H 3.238305 3.780973 6.088327 4.662071 3.880048 34 H 2.642329 4.406316 5.187473 5.937528 4.126711 35 H 6.316138 4.846422 5.701682 4.826069 6.494186 36 H 5.972502 5.788607 4.296715 6.344154 6.424781 37 H 6.863841 4.692753 5.909583 5.329504 7.510078 38 H 3.744447 5.590452 5.040313 5.599605 3.221484 39 H 4.668125 7.182958 3.362985 7.318953 4.213321 40 H 4.590018 8.502925 2.156409 9.959663 5.817659 41 H 5.635229 9.353995 2.137024 9.740800 5.274022 42 H 1.077114 6.822323 4.896001 8.238461 3.143556 43 H 7.510319 1.076282 9.768396 2.937893 8.441048 44 H 3.128019 8.504424 5.727302 8.732659 1.077060 45 H 9.000476 2.719308 11.276706 2.156614 9.517911 46 H 7.565288 4.027257 8.792162 2.139465 7.353831 47 H 10.826294 5.055477 13.115517 3.397027 10.980793 48 H 9.686368 5.882193 11.069630 3.398078 9.185628 26 27 28 29 30 26 C 0.000000 27 C 2.409090 0.000000 28 C 1.381129 2.782171 0.000000 29 C 2.782966 1.382012 2.421640 0.000000 30 C 2.404926 2.404261 1.399009 1.397776 0.000000 31 C 3.708794 3.708966 2.447010 2.446708 1.426690 32 H 6.798953 6.118263 8.060078 7.492663 8.367448 33 H 5.702873 5.016104 6.812675 6.247308 7.051880 34 H 6.926184 6.456209 8.163862 7.768210 8.539987 35 H 6.178211 4.575557 7.103699 5.757246 6.927322 36 H 7.653987 6.268823 8.694852 7.498328 8.630552 37 H 6.517133 5.458902 7.590505 6.699528 7.673562 38 H 6.893255 5.304946 7.759335 6.383313 7.540560 39 H 8.694852 6.926459 9.576422 7.997132 9.269980 40 H 11.122609 10.213031 12.353200 11.537634 12.547798 41 H 11.112823 9.388781 12.037324 10.458751 11.743662 42 H 9.189100 8.637623 10.351315 9.863699 10.662746 43 H 2.908276 4.307746 4.241264 5.305484 5.281403 44 H 9.824046 8.502620 10.603622 9.387070 10.406360 45 H 1.080626 3.393995 2.125357 3.863529 3.378829 46 H 3.383120 1.079588 3.861672 2.140880 3.386998 47 H 2.140142 3.862379 1.080220 3.399783 2.152118 48 H 3.863311 2.141630 3.399938 1.080357 2.150850 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370145 3.318769 0.000000 34 H 9.909978 2.561301 1.772635 0.000000 35 H 8.162771 3.051402 4.246013 4.686545 0.000000 36 H 9.899733 2.502494 4.719844 4.512902 1.770738 37 H 8.970887 2.478180 4.894806 4.821645 1.768293 38 H 8.713417 4.021773 2.544958 3.482250 3.454408 39 H 10.416483 4.278485 4.487986 4.651807 3.448777 40 H 13.901063 4.516153 6.118424 4.701610 6.456103 41 H 12.881636 5.766047 6.551643 6.204164 5.486948 42 H 11.963997 4.685944 3.630303 2.540541 6.708178 43 H 6.614315 5.154691 4.596261 5.166213 5.904553 44 H 11.432435 6.842578 4.767236 5.174688 7.102960 45 H 4.570282 6.834527 5.858957 6.894085 6.664546 46 H 4.584596 5.546143 4.578442 5.999219 3.685682 47 H 2.667719 8.937575 7.673763 8.976727 8.131210 48 H 2.667346 8.015251 6.766871 8.330732 5.952878 36 37 38 39 40 36 H 0.000000 37 H 1.767692 0.000000 38 H 3.935310 4.792706 0.000000 39 H 3.061674 4.609037 2.381060 0.000000 40 H 4.977763 6.181755 5.966468 4.938703 0.000000 41 H 4.436597 6.201626 4.705789 2.493311 4.286128 42 H 6.207007 6.988969 4.556962 5.337626 4.233932 43 H 6.830302 5.665776 6.565541 8.234419 9.341155 44 H 7.102087 8.264595 3.738356 4.569099 6.585270 45 H 7.989536 6.769667 7.381983 9.192500 11.158725 46 H 5.410835 4.803151 4.449814 5.924791 9.460715 47 H 9.690118 8.521504 8.767027 10.624912 13.251726 48 H 7.718231 7.075716 6.508819 7.981367 11.877515 41 42 43 44 45 41 H 0.000000 42 H 6.127938 0.000000 43 H 10.392875 7.468812 0.000000 44 H 5.468279 4.156282 9.291951 0.000000 45 H 11.550385 9.158287 2.244338 10.207847 0.000000 46 H 8.378460 8.120556 4.776501 7.797039 4.282071 47 H 13.082088 11.137432 4.688843 11.499876 2.448300 48 H 10.402262 10.322548 6.323701 9.440526 4.943853 46 47 48 46 H 0.000000 47 H 4.941889 0.000000 48 H 2.473663 4.291319 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900746 0.0620328 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4050615071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3652453559 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000002 -0.000006 -0.000000 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3190 499. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2250 2035. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 5 cycles NFock= 5 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000556 -0.000002061 -0.000002171 2 9 0.000000438 -0.000003646 -0.000000226 3 9 -0.000001002 -0.000000068 -0.000001196 4 8 -0.000001366 0.000002538 0.000000355 5 7 -0.000001009 0.000000376 0.000005763 6 7 -0.000000075 0.000000282 -0.000000564 7 7 -0.000003306 -0.000001085 0.000002446 8 7 0.000000238 -0.000002278 0.000005251 9 7 -0.000001441 0.000004750 0.000001116 10 6 -0.000001209 -0.000001622 0.000000861 11 6 0.000000914 -0.000000695 -0.000002732 12 6 0.000000576 -0.000002896 0.000001458 13 6 0.000000675 -0.000000084 -0.000000480 14 6 0.000000404 0.000001938 -0.000002152 15 6 0.000000914 -0.000002247 -0.000002181 16 6 0.000001771 -0.000000799 -0.000001496 17 6 0.000000364 0.000001501 0.000000904 18 6 0.000001788 0.000000596 -0.000000950 19 6 -0.000002228 -0.000002001 -0.000002126 20 6 -0.000000037 0.000001593 -0.000000207 21 6 -0.000000882 -0.000005349 0.000002110 22 6 0.000000144 -0.000003816 -0.000002046 23 6 0.000001953 -0.000000203 0.000001799 24 6 -0.000000791 0.000000293 -0.000001885 25 6 0.000000617 0.000000844 0.000004370 26 6 -0.000000167 0.000000039 -0.000001874 27 6 -0.000000332 0.000001845 0.000001555 28 6 -0.000000428 0.000001090 -0.000002017 29 6 0.000000730 0.000003543 0.000000224 30 6 -0.000000496 0.000002640 0.000000668 31 6 0.000001901 0.000004124 -0.000001476 32 1 0.000000757 -0.000002074 -0.000002009 33 1 0.000000032 -0.000001744 0.000001001 34 1 0.000000034 -0.000002889 0.000001294 35 1 0.000000186 0.000002226 -0.000002300 36 1 0.000000094 0.000001114 -0.000003588 37 1 0.000001088 0.000000472 -0.000004486 38 1 0.000000345 0.000001802 0.000001555 39 1 -0.000000202 0.000002475 0.000000192 40 1 0.000000899 -0.000002871 -0.000000938 41 1 -0.000000283 0.000002759 0.000000493 42 1 -0.000000735 -0.000004222 0.000003317 43 1 0.000000404 -0.000003387 -0.000001697 44 1 -0.000001734 0.000000773 0.000006296 45 1 0.000000337 -0.000001744 -0.000000970 46 1 -0.000000433 0.000002878 -0.000000706 47 1 0.000000208 0.000000407 -0.000000827 48 1 -0.000000206 0.000004880 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006296 RMS 0.000002017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001593 RMS 0.000000479 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.91D-10 DEPred=-3.60D-10 R= 8.11D-01 Trust test= 8.11D-01 RLast= 3.01D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00256 0.00319 0.00489 0.00624 Eigenvalues --- 0.00771 0.00999 0.01345 0.01375 0.01601 Eigenvalues --- 0.01781 0.01857 0.01916 0.02110 0.02119 Eigenvalues --- 0.02180 0.02187 0.02215 0.02223 0.02227 Eigenvalues --- 0.02237 0.02240 0.02256 0.02260 0.02286 Eigenvalues --- 0.02291 0.02315 0.02320 0.02332 0.02402 Eigenvalues --- 0.02463 0.02501 0.02538 0.03169 0.03986 Eigenvalues --- 0.04070 0.04839 0.04941 0.05161 0.05583 Eigenvalues --- 0.05673 0.05745 0.06018 0.06260 0.06313 Eigenvalues --- 0.07426 0.07767 0.08299 0.09251 0.12760 Eigenvalues --- 0.15169 0.15446 0.15939 0.15975 0.15995 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16026 0.16055 0.16072 0.16679 0.17048 Eigenvalues --- 0.18047 0.19234 0.19894 0.21869 0.22271 Eigenvalues --- 0.22698 0.22791 0.23372 0.23910 0.24129 Eigenvalues --- 0.24422 0.24513 0.24712 0.24955 0.25066 Eigenvalues --- 0.25124 0.25590 0.25803 0.26776 0.27373 Eigenvalues --- 0.28579 0.29333 0.29508 0.29991 0.31184 Eigenvalues --- 0.32126 0.33067 0.33386 0.34544 0.34953 Eigenvalues --- 0.34977 0.35048 0.35254 0.35387 0.35921 Eigenvalues --- 0.35932 0.35963 0.36006 0.36033 0.36063 Eigenvalues --- 0.36166 0.36273 0.36382 0.36532 0.36653 Eigenvalues --- 0.37883 0.41298 0.41702 0.42194 0.42906 Eigenvalues --- 0.43489 0.45179 0.45510 0.46199 0.47106 Eigenvalues --- 0.47210 0.47352 0.48037 0.48106 0.48326 Eigenvalues --- 0.48810 0.49563 0.50452 0.51929 0.52900 Eigenvalues --- 0.53588 0.54400 0.55555 0.57493 0.62302 Eigenvalues --- 0.65499 0.66006 1.29093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.93550867D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.47279343D-04 Quartic linear search produced a step of -0.20920. Iteration 1 RMS(Cart)= 0.00002057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 -0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55151 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 -0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88452 R19 2.88376 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05731 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 0.00000 0.00000 0.00000 2.60847 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61402 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61162 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69605 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86450 0.00000 -0.00000 0.00001 0.00001 1.86450 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 0.00000 1.79168 A9 1.87201 0.00000 0.00000 -0.00000 0.00000 1.87201 A10 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92944 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A20 1.88402 -0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92841 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90168 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89113 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95423 0.00000 -0.00000 0.00001 0.00001 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 0.00000 -0.00000 2.11709 A38 2.17922 0.00000 0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 -0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 -0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07564 -0.00000 -0.00000 0.00000 0.00000 2.07564 A47 2.20750 0.00000 0.00000 0.00000 0.00000 2.20750 A48 2.04399 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 -0.00000 1.92595 A55 2.14135 0.00000 0.00000 -0.00000 -0.00000 2.14135 A56 2.21586 0.00000 -0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 -0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 -0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 -0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 0.00000 0.00000 2.08444 A65 2.07470 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 0.00000 -0.00000 2.00370 A67 2.12315 0.00000 0.00000 0.00000 0.00000 2.12315 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 -0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 -0.00000 0.00000 -0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A82 2.09417 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 A84 3.14183 -0.00000 0.00000 -0.00000 0.00000 3.14183 A85 3.14202 -0.00000 -0.00000 -0.00001 -0.00001 3.14200 D1 0.00568 -0.00000 -0.00000 -0.00001 -0.00001 0.00567 D2 -3.13052 -0.00000 -0.00000 0.00000 0.00000 -3.13051 D3 -0.00499 0.00000 0.00000 0.00001 0.00001 -0.00498 D4 3.13793 0.00000 -0.00000 0.00001 0.00001 3.13793 D5 -2.88957 0.00000 -0.00000 0.00002 0.00002 -2.88955 D6 -0.81261 0.00000 -0.00000 0.00003 0.00002 -0.81259 D7 1.30983 0.00000 -0.00000 0.00003 0.00002 1.30985 D8 3.02675 0.00000 0.00001 -0.00002 -0.00001 3.02674 D9 0.01445 0.00000 0.00001 0.00003 0.00003 0.01448 D10 -1.01141 0.00000 0.00001 -0.00003 -0.00002 -1.01143 D11 1.06436 -0.00000 0.00001 -0.00004 -0.00003 1.06434 D12 3.13150 0.00000 0.00001 -0.00004 -0.00003 3.13148 D13 1.97102 -0.00000 0.00002 -0.00008 -0.00006 1.97095 D14 -2.23639 -0.00000 0.00002 -0.00009 -0.00007 -2.23647 D15 -0.16925 -0.00000 0.00002 -0.00009 -0.00007 -0.16932 D16 -0.02082 -0.00000 -0.00001 -0.00003 -0.00003 -0.02085 D17 3.12723 -0.00000 -0.00000 -0.00001 -0.00001 3.12722 D18 -3.01608 -0.00000 -0.00001 0.00003 0.00001 -3.01606 D19 0.13197 0.00000 -0.00001 0.00005 0.00003 0.13200 D20 -0.00463 0.00000 0.00000 0.00000 0.00001 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00001 -0.00001 3.13133 D22 0.00064 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00383 -0.00000 -0.00000 -0.00002 -0.00002 -0.00385 D25 3.13248 -0.00000 -0.00000 -0.00001 -0.00001 3.13247 D26 0.01705 0.00000 0.00000 0.00001 0.00002 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00001 -0.00001 -3.13134 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13889 -0.00000 -0.00000 -0.00001 -0.00001 3.13888 D30 -0.92526 -0.00000 0.00000 -0.00001 -0.00000 -0.92526 D31 1.22951 0.00000 0.00000 -0.00001 -0.00000 1.22951 D32 -3.00426 -0.00000 0.00000 -0.00000 -0.00000 -3.00426 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 0.00000 -0.83164 D35 1.21777 0.00000 0.00000 -0.00000 0.00000 1.21777 D36 1.16960 -0.00000 0.00000 -0.00001 -0.00001 1.16960 D37 -2.95881 0.00000 0.00000 -0.00001 -0.00000 -2.95881 D38 -0.90940 -0.00000 0.00000 -0.00001 -0.00000 -0.90940 D39 1.28798 -0.00000 -0.00000 0.00001 0.00001 1.28798 D40 -0.79419 -0.00000 -0.00000 0.00001 0.00001 -0.79418 D41 -2.89833 -0.00000 -0.00000 0.00001 0.00001 -2.89831 D42 -2.94953 0.00000 0.00000 0.00001 0.00001 -2.94952 D43 1.25149 0.00000 -0.00000 0.00001 0.00001 1.25150 D44 -0.85265 -0.00000 -0.00000 0.00001 0.00001 -0.85264 D45 -0.83356 0.00000 0.00000 0.00001 0.00001 -0.83355 D46 -2.91573 0.00000 0.00000 0.00002 0.00002 -2.91571 D47 1.26332 0.00000 -0.00000 0.00002 0.00002 1.26333 D48 -3.04000 0.00000 0.00001 -0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10129 D50 1.18378 -0.00000 0.00000 0.00000 0.00001 1.18379 D51 -1.95812 -0.00000 0.00000 0.00000 0.00000 -1.95811 D52 -0.93769 -0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20359 -0.00000 0.00000 -0.00000 -0.00000 2.20359 D54 1.12647 0.00000 -0.00000 0.00001 0.00001 1.12648 D55 -0.97293 0.00000 -0.00000 0.00001 0.00001 -0.97292 D56 -3.06699 -0.00000 -0.00000 0.00001 0.00001 -3.06698 D57 -1.04230 -0.00000 -0.00001 0.00001 0.00001 -1.04229 D58 3.14149 -0.00000 -0.00001 0.00001 0.00001 3.14150 D59 1.04743 -0.00000 -0.00001 0.00001 0.00001 1.04744 D60 -3.11332 0.00000 -0.00000 0.00001 0.00001 -3.11331 D61 1.07047 0.00000 -0.00000 0.00001 0.00001 1.07048 D62 -1.02359 -0.00000 -0.00000 0.00001 0.00001 -1.02358 D63 1.84483 -0.00000 0.00001 -0.00001 -0.00000 1.84482 D64 -1.29075 0.00000 0.00001 0.00000 0.00001 -1.29074 D65 -2.27492 -0.00000 0.00001 -0.00001 -0.00000 -2.27492 D66 0.87269 0.00000 0.00001 0.00000 0.00001 0.87270 D67 -0.18638 -0.00000 0.00001 -0.00001 -0.00000 -0.18638 D68 2.96123 0.00000 0.00001 0.00000 0.00001 2.96124 D69 0.00562 -0.00000 -0.00000 0.00001 0.00000 0.00562 D70 3.13874 0.00000 -0.00000 0.00000 0.00000 3.13875 D71 -3.13568 -0.00000 -0.00000 0.00001 0.00000 -3.13568 D72 -0.00256 0.00000 -0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 0.00000 -0.00000 0.00000 0.00000 -3.13433 D77 3.13577 0.00000 0.00000 -0.00001 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D85 0.00362 -0.00000 -0.00000 -0.00001 -0.00001 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00001 -0.00000 -3.13944 D87 -3.13990 -0.00000 -0.00000 -0.00001 -0.00001 -3.13990 D88 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00023 D89 -3.07007 0.00000 0.00001 -0.00003 -0.00002 -3.07009 D90 0.07122 0.00000 0.00001 -0.00003 -0.00002 0.07120 D91 0.07352 -0.00000 0.00001 -0.00004 -0.00003 0.07349 D92 -3.06837 -0.00000 0.00001 -0.00004 -0.00003 -3.06840 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14056 -0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 -0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 -0.00000 -0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13458 -0.00000 -0.00000 0.00000 0.00000 3.13458 D112 -0.00411 -0.00000 -0.00000 0.00000 0.00000 -0.00411 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 -0.00000 0.00000 0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D121 0.00060 -0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.590576D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746714 -1.564448 2.599768 2 9 0 -3.557544 -0.955171 1.729972 3 9 0 -6.923255 -0.957170 -1.512638 4 8 0 -0.782794 0.323024 -1.210287 5 7 0 -2.190479 1.985941 0.815551 6 7 0 1.565190 -1.041343 0.233699 7 7 0 -1.982668 2.729245 -0.292314 8 7 0 -3.806320 3.454612 0.811025 9 7 0 8.667013 0.761036 -1.745544 10 6 0 -1.503974 -0.181562 -0.113333 11 6 0 -0.863019 -1.542978 0.272741 12 6 0 -1.380911 0.814011 1.059677 13 6 0 -2.968597 -0.394072 -0.487067 14 6 0 -0.774500 -2.470702 -0.935655 15 6 0 0.493437 -1.360969 0.887038 16 6 0 -3.929607 -0.773086 0.443010 17 6 0 -3.407208 -0.213338 -1.795956 18 6 0 2.658351 -0.932589 1.061950 19 6 0 -5.260547 -0.969017 0.133876 20 6 0 -4.733951 -0.399442 -2.159453 21 6 0 -3.286281 2.421608 1.449565 22 6 0 2.399027 -1.179778 2.382802 23 6 0 -5.637145 -0.774489 -1.182857 24 6 0 3.955756 -0.572929 0.480566 25 6 0 -2.976722 3.597011 -0.247130 26 6 0 5.120954 -0.528665 1.253765 27 6 0 4.037002 -0.265505 -0.881533 28 6 0 6.333018 -0.185251 0.687649 29 6 0 5.244367 0.078531 -1.459346 30 6 0 6.401082 0.120838 -0.675766 31 6 0 7.651099 0.474186 -1.265724 32 1 0 -1.516356 -1.984670 1.025781 33 1 0 -0.338582 1.115796 1.145173 34 1 0 -1.705181 0.377038 1.998918 35 1 0 -0.101453 -2.047687 -1.677017 36 1 0 -1.756161 -2.607044 -1.386196 37 1 0 -0.393865 -3.444388 -0.632709 38 1 0 -1.026793 1.259144 -1.300737 39 1 0 -2.679454 0.074523 -2.539660 40 1 0 -5.971763 -1.258687 0.891674 41 1 0 -5.066918 -0.258363 -3.176680 42 1 0 -3.653698 1.967962 2.354764 43 1 0 3.073740 -1.158519 3.221069 44 1 0 -3.098743 4.356338 -1.001181 45 1 0 5.086017 -0.768747 2.306805 46 1 0 3.137260 -0.299815 -1.477183 47 1 0 7.227825 -0.154718 1.292017 48 1 0 5.298234 0.315113 -2.512104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433328 0.000000 3 F 8.724052 4.673599 0.000000 4 O 4.518680 4.240064 6.279775 0.000000 5 N 4.941235 3.369744 6.039994 2.975044 0.000000 6 N 2.557699 5.337477 8.666629 3.075650 4.858811 7 N 5.852305 4.488295 6.283967 2.841174 1.350204 8 N 7.008615 4.511378 5.880349 4.799401 2.183565 9 N 9.328491 12.824366 15.686393 9.475083 11.222510 10 C 3.786673 2.865902 5.650507 1.406419 2.456050 11 C 2.829621 3.119215 6.344857 2.384905 3.809207 12 C 3.543407 2.883926 6.361718 2.398238 1.445136 13 C 4.970097 2.361557 4.124099 2.411433 2.822542 14 C 3.954061 4.140982 6.358528 2.807205 4.993335 15 C 1.743271 4.157602 7.805691 2.977142 4.290725 16 C 5.210167 1.351982 3.580554 3.719850 3.282619 17 C 6.197012 3.606256 3.605016 2.741941 3.624531 18 C 2.533473 6.251729 9.921506 4.310581 5.664776 19 C 6.520916 2.334081 2.340031 4.850404 4.315296 20 C 7.351538 4.101267 2.349996 4.127289 4.583661 21 C 5.785902 3.399242 5.780862 4.212638 1.338866 22 C 1.710317 5.996446 10.105886 5.029183 5.791512 23 C 7.462301 3.583568 1.340226 4.976948 4.846970 24 C 3.971408 7.626061 11.066769 5.110340 6.666051 25 C 6.972049 4.996864 6.157694 4.057090 2.083990 26 C 4.692392 8.702011 12.365256 6.453771 7.744180 27 C 4.963135 8.060566 11.000178 4.866711 6.835980 28 C 6.063429 9.975090 13.459787 7.382092 8.796614 29 C 6.277314 9.418807 12.211738 6.037258 8.005642 30 C 6.748421 10.301437 13.394044 7.206571 8.917262 31 C 8.171205 11.689779 14.646553 8.435429 10.172205 32 H 2.788460 2.392113 6.060848 3.295992 4.032914 33 H 3.236885 3.872029 7.397233 2.524679 2.072517 34 H 3.184679 2.297469 6.429575 3.339567 2.055344 35 H 4.386775 4.974508 6.910371 2.510445 5.181417 36 H 4.820715 3.960324 5.425581 3.092521 5.111930 37 H 3.909476 4.667690 7.042263 3.831222 5.900318 38 H 5.131465 4.526929 6.302794 0.971615 2.522117 39 H 6.390506 4.478958 4.486537 2.329442 3.892307 40 H 6.938948 2.573581 2.603260 5.817684 4.983123 41 H 8.298886 5.180635 2.589083 4.749571 5.408207 42 H 5.648148 2.990705 5.848350 4.863898 2.123796 43 H 2.442508 6.799901 11.062931 6.058444 6.586817 44 H 7.925281 5.990143 6.566722 4.655638 3.121576 45 H 4.421371 8.664793 12.603422 6.928553 7.922092 46 H 4.892396 7.452230 10.082030 3.978189 6.234269 47 H 6.760352 10.823896 14.448636 8.405938 9.670259 48 H 7.097909 9.901193 12.328115 6.218818 8.363359 6 7 8 9 10 6 N 0.000000 7 N 5.203971 0.000000 8 N 7.028515 2.251493 0.000000 9 N 7.589589 10.927096 13.014432 0.000000 10 C 3.206154 2.955331 4.401931 10.344157 0.000000 11 C 2.479790 4.452504 5.824832 10.010168 1.553490 12 C 3.578279 2.420354 3.594052 10.432298 1.543457 13 C 4.636128 3.281021 4.147191 11.760334 1.526420 14 C 2.980705 5.377082 6.881291 10.012104 2.539392 15 C 1.295248 4.924614 6.456277 8.845379 2.526143 16 C 5.505322 4.074016 4.245476 12.877039 2.557952 17 C 5.434135 3.598479 4.517687 12.113577 2.540576 18 C 1.375802 6.064827 7.816807 6.845028 4.389793 19 C 6.826849 4.960169 4.705507 14.159881 3.846172 20 C 6.768927 4.565572 4.953581 13.457483 3.829729 21 C 6.083349 2.197314 1.321087 12.483888 3.520762 22 C 2.309349 6.452593 7.902808 7.752267 4.739255 23 C 7.345166 5.140469 5.021233 14.397339 4.310284 24 C 2.448502 6.838609 8.751006 5.378752 5.505864 25 C 6.509568 1.320304 1.352111 12.077440 4.057647 26 C 3.734546 7.966541 9.785639 4.820137 6.773412 27 C 2.820554 6.749232 8.844304 4.820509 5.594604 28 C 4.865301 8.865960 10.773578 3.501917 7.877819 29 C 4.202007 7.785775 9.923076 3.501746 6.886182 30 C 5.056050 8.788520 10.840464 2.586256 7.930806 31 C 6.448518 9.941945 12.019495 1.159565 9.250587 32 H 3.318612 4.916891 5.905577 10.905051 2.132823 33 H 3.018009 2.715254 4.196060 9.464821 2.150608 34 H 3.977829 3.295394 3.911181 11.034077 2.194111 35 H 2.727868 5.317467 7.084609 9.207584 2.809733 36 H 4.013334 5.451960 6.765693 10.959728 2.750771 37 H 3.219190 6.383879 7.831055 10.051044 3.485417 38 H 3.790133 2.022823 4.123759 9.716781 1.926983 39 H 5.191692 3.547341 4.891004 11.394921 2.708208 40 H 7.568740 5.763533 5.187566 15.010928 4.704400 41 H 7.498572 5.172811 5.592591 13.845872 4.699421 42 H 6.386832 3.221633 2.148616 13.041055 3.915772 43 H 3.348707 7.281884 8.626965 7.722476 5.747013 44 H 7.239624 2.096556 2.144263 12.325311 4.891226 45 H 4.094912 8.304076 9.957298 5.620080 7.044845 46 H 2.438931 6.065705 8.218571 5.636984 4.838917 47 H 5.828515 9.780621 11.619423 3.483769 8.844210 48 H 4.828563 7.985426 10.187862 3.483552 7.229856 11 12 13 14 15 11 C 0.000000 12 C 2.538282 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890813 3.054126 0.000000 15 C 1.500154 2.876373 3.848212 2.482213 0.000000 16 C 3.166337 3.065128 1.390049 3.838922 4.483982 17 C 3.538410 3.649105 1.392205 3.573089 4.871401 18 C 3.659983 4.400711 5.861058 4.259188 2.213810 19 C 4.437000 4.368967 2.443187 4.850110 5.816289 20 C 4.712468 4.803971 2.431744 4.633039 6.126274 21 C 4.793230 2.523256 3.432131 5.994416 5.376858 22 C 3.901950 4.473676 6.137171 4.769687 2.429282 23 C 5.049913 5.066342 2.783880 5.155925 6.497112 24 C 4.919835 5.544275 6.993924 5.289853 3.574056 25 C 5.581889 3.464022 3.998297 6.491610 6.157102 26 C 6.148102 6.641889 8.275835 6.581902 4.716050 27 C 5.193697 5.855546 7.017874 5.293050 4.109104 28 C 7.334747 7.787273 9.377825 7.640367 5.960098 29 C 6.552067 7.126059 8.283807 6.557409 5.490812 30 C 7.512330 8.003228 9.385714 7.633649 6.287955 31 C 8.884032 9.332747 10.683544 8.931519 7.696382 32 H 1.090418 2.802162 2.632055 2.152628 2.108915 33 H 2.846972 1.088501 3.443964 4.169273 2.625501 34 H 2.715766 1.085481 2.893260 4.193746 3.015106 35 H 2.153200 4.161228 3.517235 1.086993 2.720268 36 H 2.163796 4.222170 2.678746 1.088685 3.432344 37 H 2.157616 4.687472 3.994357 1.088450 2.727191 38 H 3.217847 2.427982 2.676899 3.756154 3.736637 39 H 3.718244 3.897214 2.125164 3.560878 4.885707 40 H 5.153947 5.039864 3.415771 5.640891 6.466011 41 H 5.587620 5.716935 3.413998 5.323672 6.974747 42 H 4.944635 2.859094 3.758268 6.230440 5.516769 43 H 4.933409 5.329766 7.130533 5.814562 3.485204 44 H 6.436090 4.443666 4.779921 7.212134 7.011186 45 H 6.334657 6.773596 8.533634 6.910561 4.843372 46 H 4.539815 5.300012 6.186332 4.506425 3.702079 47 H 8.272119 8.666185 10.353235 8.623428 6.853542 48 H 7.012054 7.590618 8.540739 6.864696 6.119599 16 17 18 19 20 16 C 0.000000 17 C 2.366261 0.000000 18 C 6.618892 6.743586 0.000000 19 C 1.380345 2.780318 7.973180 0.000000 20 C 2.749435 1.388168 8.081325 2.420966 0.000000 21 C 3.410733 4.182221 6.836632 4.138249 4.804070 22 C 6.631727 7.218614 1.368576 7.985684 8.492371 23 C 2.357781 2.379790 8.595313 1.383277 1.382085 24 C 7.887993 7.715251 1.466500 9.231322 9.083545 25 C 4.525709 4.135570 7.347450 5.119535 4.766180 26 C 9.090089 9.062547 2.502870 10.451010 10.430047 27 C 8.091904 7.500343 2.474431 9.379253 8.864571 28 C 10.282357 10.051919 3.768526 11.633215 11.429333 29 C 9.407764 8.663039 3.750570 10.676560 10.014261 30 C 10.429473 9.877705 4.258803 11.740396 11.245487 31 C 11.772350 11.092339 5.685474 13.067222 12.447948 32 H 2.762488 3.830814 4.305388 3.980705 4.797038 33 H 4.117812 4.453460 3.631035 5.440120 5.704013 34 H 2.948171 4.200775 4.651177 4.234486 5.202731 35 H 4.557838 3.782459 4.044985 5.573070 4.940596 36 H 3.381311 2.936611 5.318377 4.156257 3.786643 37 H 4.560099 4.568705 4.300817 5.513593 5.517154 38 H 3.949297 2.842503 4.895536 4.994746 4.151062 39 H 3.343298 1.079623 6.517517 3.859898 2.142465 40 H 2.146510 3.859152 8.637951 1.078886 3.402919 41 H 3.828912 2.159412 8.837440 3.391504 1.079593 42 H 3.353249 4.695456 7.065871 4.017482 5.210538 43 H 7.544074 8.250249 2.210291 8.889714 9.512426 44 H 5.393238 4.648522 8.085382 5.858426 5.160711 45 H 9.206261 9.448598 2.733143 10.574172 10.794240 46 H 7.338374 6.552797 2.660255 8.577091 7.901352 47 H 11.206761 11.074428 4.640917 12.568366 12.452173 48 H 9.750381 8.750820 4.615149 10.960750 10.063781 21 22 23 24 25 21 C 0.000000 22 C 6.794383 0.000000 23 C 4.761433 8.801036 0.000000 24 C 7.896411 2.531832 9.738139 0.000000 25 C 2.087145 7.657214 5.202255 8.122634 0.000000 26 C 8.912017 3.017873 11.033324 1.399100 9.211201 27 C 8.141564 3.764936 9.692212 1.398723 8.032049 28 C 9.995356 4.397603 12.129748 2.417551 10.092104 29 C 9.312558 4.943825 10.918397 2.418300 9.024160 30 C 10.181139 5.202200 12.082121 2.792496 10.010530 31 C 11.436412 6.605422 13.347040 4.219187 11.123854 32 H 4.767339 4.221324 4.829443 5.677524 5.908311 33 H 3.238322 3.780990 6.088323 4.662063 3.880041 34 H 2.642335 4.406309 5.187490 5.937511 4.126715 35 H 6.316111 4.846421 5.701676 4.826077 6.494179 36 H 5.972450 5.788611 4.296701 6.344164 6.424760 37 H 6.863808 4.692761 5.909569 5.329527 7.510068 38 H 3.744432 5.590441 5.040328 5.599582 3.221480 39 H 4.668079 7.182956 3.362985 7.318945 4.213310 40 H 4.589949 8.502929 2.156408 9.959664 5.817642 41 H 5.635162 9.353992 2.137024 9.740792 5.274002 42 H 1.077114 6.822355 4.895903 8.238479 3.143557 43 H 7.510354 1.076282 9.768396 2.937895 8.441064 44 H 3.128020 8.504434 5.727292 8.732651 1.077060 45 H 9.000478 2.719309 11.276701 2.156614 9.517887 46 H 7.565308 4.027258 8.792162 2.139465 7.353846 47 H 10.826298 5.055478 13.115509 3.397027 10.980766 48 H 9.686385 5.882193 11.069627 3.398078 9.185633 26 27 28 29 30 26 C 0.000000 27 C 2.409088 0.000000 28 C 1.381130 2.782169 0.000000 29 C 2.782964 1.382013 2.421638 0.000000 30 C 2.404926 2.404262 1.399008 1.397776 0.000000 31 C 3.708796 3.708968 2.447011 2.446710 1.426691 32 H 6.798956 6.118264 8.060081 7.492665 8.367452 33 H 5.702856 5.016100 6.812657 6.247300 7.051867 34 H 6.926158 6.456200 8.163837 7.768199 8.539969 35 H 6.178223 4.575563 7.103712 5.757254 6.927335 36 H 7.654002 6.268829 8.694868 7.498337 8.630565 37 H 6.517165 5.458918 7.590538 6.699548 7.673590 38 H 6.893223 5.304932 7.759302 6.383295 7.540534 39 H 8.694841 6.926454 9.576411 7.997126 9.269972 40 H 11.122608 10.213033 12.353199 11.537635 12.547799 41 H 11.112813 9.388775 12.037313 10.458744 11.743653 42 H 9.189116 8.637642 10.351333 9.863719 10.662766 43 H 2.908279 4.307748 4.241268 5.305488 5.281409 44 H 9.824024 8.502623 10.603598 9.387067 10.406346 45 H 1.080626 3.393993 2.125357 3.863528 3.378829 46 H 3.383118 1.079589 3.861670 2.140880 3.386998 47 H 2.140142 3.862377 1.080219 3.399781 2.152116 48 H 3.863309 2.141631 3.399935 1.080357 2.150850 31 32 33 34 35 31 C 0.000000 32 H 9.764179 0.000000 33 H 8.370130 3.318780 0.000000 34 H 9.909959 2.561311 1.772635 0.000000 35 H 8.162785 3.051400 4.246012 4.686548 0.000000 36 H 9.899748 2.502496 4.719841 4.512908 1.770738 37 H 8.970918 2.478175 4.894814 4.821650 1.768292 38 H 8.713391 4.021776 2.544928 3.482247 3.454413 39 H 10.416475 4.278485 4.487975 4.651818 3.448770 40 H 13.901064 4.516158 6.118428 4.701628 6.456101 41 H 12.881627 5.766047 6.551632 6.204177 5.486939 42 H 11.964018 4.685908 3.630330 2.540548 6.708141 43 H 6.614321 5.154687 4.596281 5.166205 5.904551 44 H 11.432418 6.842580 4.767225 5.174692 7.102960 45 H 4.570283 6.834532 5.858939 6.894054 6.664561 46 H 4.584597 5.546143 4.578447 5.999220 3.685682 47 H 2.667719 8.937579 7.673740 8.976696 8.131225 48 H 2.667347 8.015252 6.766865 8.330724 5.952883 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935313 4.792710 0.000000 39 H 3.061657 4.609025 2.381080 0.000000 40 H 4.977756 6.181746 5.966479 4.938704 0.000000 41 H 4.436580 6.201610 4.705805 2.493310 4.286128 42 H 6.206941 6.988923 4.556945 5.337570 4.233831 43 H 6.830305 5.665782 6.565531 8.234417 9.341159 44 H 7.102073 8.264591 3.738358 4.569098 6.585260 45 H 7.989555 6.769705 7.381947 9.192489 11.158725 46 H 5.410836 4.803157 4.449811 5.924790 9.460719 47 H 9.690136 8.521541 8.766989 10.624899 13.251723 48 H 7.718235 7.075730 6.508807 7.981362 11.877516 41 42 43 44 45 41 H 0.000000 42 H 6.127854 0.000000 43 H 10.392872 7.468855 0.000000 44 H 5.468269 4.156282 9.291964 0.000000 45 H 11.550376 9.158302 2.244339 10.207819 0.000000 46 H 8.378456 8.120575 4.776503 7.797055 4.282070 47 H 13.082076 11.137448 4.688846 11.499844 2.448299 48 H 10.402255 10.322568 6.323704 9.440530 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291317 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900758 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067701686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669539437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3159 634. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 905. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2848 1259. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000284 -0.000003320 -0.000002197 2 9 0.000000667 -0.000003608 -0.000000434 3 9 -0.000000518 -0.000000002 -0.000000940 4 8 -0.000000338 0.000002087 -0.000000089 5 7 -0.000001978 -0.000002321 0.000003307 6 7 -0.000000104 0.000000027 -0.000000715 7 7 -0.000001015 0.000000980 0.000004433 8 7 -0.000000477 -0.000002515 0.000004732 9 7 -0.000001103 0.000004341 0.000000921 10 6 -0.000000414 -0.000001080 0.000000667 11 6 0.000000734 -0.000000365 -0.000002188 12 6 0.000000243 -0.000002635 0.000001590 13 6 0.000000172 -0.000000318 -0.000000260 14 6 0.000000558 0.000001163 -0.000002712 15 6 0.000001194 -0.000000500 -0.000002210 16 6 0.000001254 -0.000001309 -0.000001058 17 6 -0.000000091 0.000001452 0.000000203 18 6 0.000000761 -0.000000520 -0.000001396 19 6 -0.000001404 -0.000001843 -0.000001604 20 6 0.000000064 0.000001407 -0.000000028 21 6 0.000000816 -0.000002925 0.000004116 22 6 0.000000227 -0.000002666 -0.000001534 23 6 0.000001211 -0.000000083 0.000000654 24 6 -0.000000181 0.000000307 -0.000001413 25 6 -0.000001069 -0.000000398 0.000004085 26 6 0.000000472 0.000000022 -0.000001533 27 6 -0.000000193 0.000002271 0.000000002 28 6 -0.000000734 0.000000774 -0.000000947 29 6 0.000000234 0.000003381 0.000000334 30 6 -0.000000190 0.000002523 -0.000000024 31 6 0.000000853 0.000004743 -0.000000951 32 1 0.000000447 -0.000001949 -0.000001913 33 1 -0.000000127 -0.000001651 0.000001366 34 1 -0.000000196 -0.000003098 0.000000974 35 1 0.000000261 0.000002260 -0.000002557 36 1 0.000000478 0.000001177 -0.000003315 37 1 0.000001023 0.000000626 -0.000004587 38 1 -0.000000278 0.000001386 0.000001843 39 1 -0.000000182 0.000002587 0.000000515 40 1 0.000000779 -0.000002895 -0.000000837 41 1 -0.000000394 0.000002766 0.000000400 42 1 -0.000000758 -0.000004057 0.000003131 43 1 0.000000596 -0.000003254 -0.000001645 44 1 -0.000001594 0.000000635 0.000006238 45 1 0.000000372 -0.000001701 -0.000001119 46 1 -0.000000275 0.000002853 -0.000000632 47 1 0.000000235 0.000000364 -0.000000716 48 1 -0.000000327 0.000004881 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000978 RMS 0.000000280 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.08D-10 DEPred=-1.59D-10 R= 6.80D-01 Trust test= 6.80D-01 RLast= 1.68D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00092 0.00272 0.00329 0.00459 0.00645 Eigenvalues --- 0.00815 0.01003 0.01354 0.01374 0.01602 Eigenvalues --- 0.01758 0.01859 0.01914 0.02110 0.02120 Eigenvalues --- 0.02180 0.02187 0.02205 0.02224 0.02226 Eigenvalues --- 0.02236 0.02240 0.02256 0.02260 0.02286 Eigenvalues --- 0.02291 0.02315 0.02319 0.02331 0.02403 Eigenvalues --- 0.02499 0.02507 0.02539 0.03241 0.03993 Eigenvalues --- 0.04510 0.04940 0.05126 0.05285 0.05569 Eigenvalues --- 0.05677 0.05746 0.05997 0.06259 0.06300 Eigenvalues --- 0.07422 0.07951 0.08299 0.09251 0.12664 Eigenvalues --- 0.15047 0.15471 0.15974 0.15984 0.15998 Eigenvalues --- 0.16000 0.16001 0.16001 0.16007 0.16018 Eigenvalues --- 0.16035 0.16049 0.16129 0.16573 0.17070 Eigenvalues --- 0.18088 0.19210 0.20151 0.21808 0.22221 Eigenvalues --- 0.22736 0.22777 0.23268 0.23971 0.24085 Eigenvalues --- 0.24414 0.24600 0.24859 0.24958 0.25066 Eigenvalues --- 0.25131 0.25550 0.25799 0.26790 0.27755 Eigenvalues --- 0.28464 0.29313 0.29547 0.29887 0.31297 Eigenvalues --- 0.32145 0.33043 0.33446 0.34575 0.34958 Eigenvalues --- 0.34979 0.35027 0.35315 0.35402 0.35907 Eigenvalues --- 0.35933 0.35963 0.36012 0.36046 0.36067 Eigenvalues --- 0.36160 0.36257 0.36387 0.36536 0.36603 Eigenvalues --- 0.37597 0.41276 0.41602 0.42200 0.42914 Eigenvalues --- 0.43497 0.45100 0.45740 0.46253 0.46989 Eigenvalues --- 0.47168 0.47328 0.47963 0.48086 0.48261 Eigenvalues --- 0.48646 0.49653 0.50012 0.51389 0.52716 Eigenvalues --- 0.53474 0.53907 0.55600 0.57472 0.61701 Eigenvalues --- 0.65601 0.66342 1.28949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.93245721D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.21550245D-04 Quartic linear search produced a step of -0.23906. Iteration 1 RMS(Cart)= 0.00005972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 0.00000 -0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 -0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 -0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 -0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88452 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60847 0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 0.00000 -0.00000 0.00000 0.00000 1.86450 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 -0.00000 0.00000 -0.00000 1.95336 A7 1.79042 0.00000 -0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87201 0.00000 -0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 0.00000 0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 -0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 -0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 -0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17922 0.00000 -0.00000 0.00000 0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 -0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 -0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07564 -0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20750 0.00000 -0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 -0.00000 0.00000 0.00000 2.12573 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14135 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 -0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 -0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 -0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12315 0.00000 -0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 -0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 -0.00000 0.00000 0.00000 2.09418 A83 2.09525 0.00000 -0.00000 0.00000 0.00000 2.09526 A84 3.14183 -0.00000 -0.00000 -0.00001 -0.00001 3.14182 A85 3.14200 0.00000 0.00000 0.00000 0.00001 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 -0.00000 -0.00001 -0.00001 3.13792 D5 -2.88955 0.00000 -0.00001 0.00000 -0.00000 -2.88955 D6 -0.81259 -0.00000 -0.00001 0.00000 -0.00000 -0.81259 D7 1.30985 0.00000 -0.00001 0.00000 -0.00000 1.30985 D8 3.02674 -0.00000 0.00000 0.00002 0.00002 3.02676 D9 0.01448 -0.00000 -0.00001 -0.00000 -0.00001 0.01447 D10 -1.01143 0.00000 0.00000 0.00000 0.00001 -1.01142 D11 1.06434 -0.00000 0.00001 0.00000 0.00001 1.06434 D12 3.13148 -0.00000 0.00001 0.00000 0.00001 3.13149 D13 1.97095 0.00000 0.00002 0.00003 0.00004 1.97100 D14 -2.23647 0.00000 0.00002 0.00002 0.00004 -2.23642 D15 -0.16932 0.00000 0.00002 0.00003 0.00004 -0.16928 D16 -0.02085 0.00000 0.00001 0.00000 0.00001 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 0.00000 3.12722 D18 -3.01606 0.00000 -0.00000 -0.00002 -0.00002 -3.01609 D19 0.13200 -0.00000 -0.00001 -0.00002 -0.00003 0.13197 D20 -0.00463 0.00000 -0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00001 0.00000 0.00001 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00001 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00001 -3.13133 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92526 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00426 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 -0.00000 -0.00000 -0.00000 -0.83164 D35 1.21777 0.00000 -0.00000 -0.00000 -0.00000 1.21776 D36 1.16960 -0.00000 0.00000 -0.00001 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90940 -0.00000 0.00000 -0.00001 -0.00000 -0.90941 D39 1.28798 -0.00000 -0.00000 -0.00001 -0.00001 1.28798 D40 -0.79418 -0.00000 -0.00000 -0.00000 -0.00001 -0.79418 D41 -2.89831 -0.00000 -0.00000 -0.00001 -0.00001 -2.89832 D42 -2.94952 -0.00000 -0.00000 -0.00000 -0.00001 -2.94953 D43 1.25150 0.00000 -0.00000 -0.00000 -0.00001 1.25149 D44 -0.85264 0.00000 -0.00000 -0.00001 -0.00001 -0.85265 D45 -0.83355 -0.00000 -0.00000 -0.00000 -0.00001 -0.83356 D46 -2.91571 -0.00000 -0.00000 -0.00000 -0.00001 -2.91572 D47 1.26333 -0.00000 -0.00000 -0.00000 -0.00001 1.26333 D48 -3.04000 -0.00000 -0.00000 0.00000 0.00000 -3.04000 D49 0.10129 -0.00000 -0.00000 0.00000 0.00000 0.10129 D50 1.18379 -0.00000 -0.00000 0.00000 -0.00000 1.18379 D51 -1.95811 -0.00000 -0.00000 0.00000 -0.00000 -1.95811 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93769 D53 2.20359 -0.00000 0.00000 -0.00000 -0.00000 2.20359 D54 1.12648 -0.00000 -0.00000 -0.00002 -0.00002 1.12646 D55 -0.97292 -0.00000 -0.00000 -0.00002 -0.00002 -0.97294 D56 -3.06698 -0.00000 -0.00000 -0.00002 -0.00002 -3.06700 D57 -1.04229 -0.00000 -0.00000 -0.00002 -0.00002 -1.04231 D58 3.14150 0.00000 -0.00000 -0.00002 -0.00002 3.14148 D59 1.04744 -0.00000 -0.00000 -0.00002 -0.00002 1.04741 D60 -3.11331 -0.00000 -0.00000 -0.00002 -0.00002 -3.11333 D61 1.07048 0.00000 -0.00000 -0.00002 -0.00002 1.07046 D62 -1.02358 -0.00000 -0.00000 -0.00002 -0.00002 -1.02360 D63 1.84482 -0.00000 0.00000 0.00001 0.00001 1.84484 D64 -1.29074 -0.00000 -0.00000 0.00001 0.00001 -1.29072 D65 -2.27492 -0.00000 0.00000 0.00001 0.00001 -2.27491 D66 0.87270 -0.00000 -0.00000 0.00002 0.00001 0.87272 D67 -0.18638 0.00000 0.00000 0.00001 0.00002 -0.18637 D68 2.96124 0.00000 -0.00000 0.00002 0.00001 2.96126 D69 0.00562 -0.00000 -0.00000 -0.00000 -0.00001 0.00562 D70 3.13875 0.00000 -0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 -0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00299 D79 0.00252 -0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00023 0.00000 -0.00000 0.00001 0.00001 0.00024 D89 -3.07009 0.00000 0.00001 0.00009 0.00009 -3.07000 D90 0.07120 0.00000 0.00000 0.00009 0.00009 0.07129 D91 0.07349 0.00000 0.00001 0.00009 0.00010 0.07359 D92 -3.06840 0.00000 0.00001 0.00009 0.00010 -3.06830 D93 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14056 0.00000 0.00000 -0.00000 -0.00000 3.14056 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 -0.00000 -0.00001 -0.00001 3.13457 D112 -0.00411 -0.00000 -0.00000 -0.00001 -0.00001 -0.00412 D113 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000397 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-5.374467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746711 -1.564450 2.599781 2 9 0 -3.557544 -0.955165 1.729973 3 9 0 -6.923253 -0.957183 -1.512640 4 8 0 -0.782791 0.323000 -1.210294 5 7 0 -2.190471 1.985944 0.815522 6 7 0 1.565185 -1.041343 0.233712 7 7 0 -1.982658 2.729231 -0.292355 8 7 0 -3.806273 3.454656 0.811002 9 7 0 8.666992 0.761071 -1.745546 10 6 0 -1.503974 -0.181575 -0.113335 11 6 0 -0.863022 -1.542986 0.272756 12 6 0 -1.380911 0.814010 1.059664 13 6 0 -2.968595 -0.394086 -0.487069 14 6 0 -0.774506 -2.470727 -0.935626 15 6 0 0.493434 -1.360971 0.887052 16 6 0 -3.929607 -0.773089 0.443010 17 6 0 -3.407203 -0.213366 -1.795961 18 6 0 2.658347 -0.932589 1.061963 19 6 0 -5.260548 -0.969019 0.133877 20 6 0 -4.733946 -0.399470 -2.159457 21 6 0 -3.286247 2.421651 1.449551 22 6 0 2.399023 -1.179777 2.382815 23 6 0 -5.637143 -0.774504 -1.182858 24 6 0 3.955748 -0.572924 0.480574 25 6 0 -2.976691 3.597019 -0.247170 26 6 0 5.120968 -0.528763 1.253745 27 6 0 4.036967 -0.265391 -0.881501 28 6 0 6.333027 -0.185339 0.687626 29 6 0 5.244328 0.078655 -1.459317 30 6 0 6.401065 0.120862 -0.675765 31 6 0 7.651077 0.474220 -1.265728 32 1 0 -1.516359 -1.984668 1.025803 33 1 0 -0.338580 1.115789 1.145162 34 1 0 -1.705190 0.377051 1.998909 35 1 0 -0.101476 -2.047712 -1.677005 36 1 0 -1.756170 -2.607090 -1.386154 37 1 0 -0.393852 -3.444403 -0.632674 38 1 0 -1.026790 1.259118 -1.300755 39 1 0 -2.679448 0.074485 -2.539667 40 1 0 -5.971763 -1.258681 0.891679 41 1 0 -5.066913 -0.258401 -3.176685 42 1 0 -3.653663 1.968027 2.354762 43 1 0 3.073736 -1.158507 3.221083 44 1 0 -3.098708 4.356338 -1.001231 45 1 0 5.086052 -0.768940 2.306765 46 1 0 3.137207 -0.299625 -1.477130 47 1 0 7.227853 -0.154887 1.291972 48 1 0 5.298174 0.315323 -2.512057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433329 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518685 4.240062 6.279774 0.000000 5 N 4.941246 3.369752 6.039997 2.975042 0.000000 6 N 2.557699 5.337469 8.666626 3.075642 4.858798 7 N 5.852315 4.488301 6.283966 2.841169 1.350204 8 N 7.008625 4.511418 5.880408 4.799412 2.183564 9 N 9.328492 12.824351 15.686376 9.475062 11.222472 10 C 3.786677 2.865899 5.650506 1.406420 2.456051 11 C 2.829619 3.119210 6.344857 2.384906 3.809208 12 C 3.543417 2.883925 6.361716 2.398238 1.445138 13 C 4.970101 2.361556 4.124099 2.411432 2.822546 14 C 3.954055 4.140973 6.358526 2.807209 4.993335 15 C 1.743271 4.157598 7.805692 2.977141 4.290723 16 C 5.210170 1.351983 3.580555 3.719849 3.282624 17 C 6.197014 3.606256 3.605016 2.741940 3.624533 18 C 2.533473 6.251724 9.921505 4.310578 5.664769 19 C 6.520919 2.334081 2.340032 4.850404 4.315301 20 C 7.351539 4.101266 2.349996 4.127287 4.583663 21 C 5.785912 3.399282 5.780909 4.212648 1.338865 22 C 1.710317 5.996445 10.105887 5.029185 5.791515 23 C 7.462303 3.583567 1.340227 4.976947 4.846972 24 C 3.971407 7.626052 11.066762 5.110329 6.666033 25 C 6.972060 4.996886 6.157721 4.057094 2.083992 26 C 4.692396 8.702022 12.365261 6.453786 7.744218 27 C 4.963130 8.060533 11.000152 4.866659 6.835888 28 C 6.063432 9.975095 13.459788 7.382098 8.796638 29 C 6.277311 9.418775 12.211709 6.037208 8.005553 30 C 6.748422 10.301423 13.394029 7.206550 8.917228 31 C 8.171206 11.689763 14.646535 8.435406 10.172167 32 H 2.788454 2.392106 6.060852 3.295994 4.032914 33 H 3.236889 3.872026 7.397232 2.524680 2.072518 34 H 3.184696 2.297464 6.429568 3.339569 2.055344 35 H 4.386783 4.974492 6.910349 2.510435 5.181406 36 H 4.820705 3.960310 5.425582 3.092542 5.111942 37 H 3.909460 4.667693 7.042279 3.831220 5.900320 38 H 5.131474 4.526929 6.302791 0.971615 2.522114 39 H 6.390509 4.478958 4.486536 2.329442 3.892309 40 H 6.938948 2.573579 2.603265 5.817683 4.983127 41 H 8.298888 5.180634 2.589080 4.749571 5.408208 42 H 5.648160 2.990760 5.848408 4.863912 2.123797 43 H 2.442509 6.799900 11.062932 6.058445 6.586818 44 H 7.925293 5.990164 6.566749 4.655642 3.121579 45 H 4.421377 8.664821 12.603440 6.928589 7.922182 46 H 4.892388 7.452177 10.081990 3.978096 6.234118 47 H 6.760357 10.823912 14.448644 8.405957 9.670314 48 H 7.097904 9.901147 12.328073 6.218744 8.363226 6 7 8 9 10 6 N 0.000000 7 N 5.203956 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589586 10.927051 13.014364 0.000000 10 C 3.206147 2.955330 4.401949 10.344140 0.000000 11 C 2.479790 4.452502 5.824849 10.010164 1.553489 12 C 3.578269 2.420357 3.594055 10.432275 1.543457 13 C 4.636122 3.281021 4.147229 11.760316 1.526419 14 C 2.980712 5.377080 6.881315 10.012111 2.539391 15 C 1.295247 4.924610 6.456279 8.845376 2.526141 16 C 5.505316 4.074017 4.245522 12.877023 2.557949 17 C 5.434130 3.598477 4.517731 12.113557 2.540576 18 C 1.375802 6.064819 7.816791 6.845028 4.389791 19 C 6.826846 4.960171 4.705562 14.159866 3.846171 20 C 6.768922 4.565570 4.953634 13.457463 3.829728 21 C 6.083336 2.197314 1.321087 12.483833 3.520780 22 C 2.309349 6.452596 7.902801 7.752270 4.739257 23 C 7.345161 5.140468 5.021290 14.397322 4.310282 24 C 2.448499 6.838589 8.750974 5.378752 5.505855 25 C 6.509554 1.320304 1.352110 12.077379 4.057657 26 C 3.734541 7.966582 9.785667 4.820136 6.773426 27 C 2.820551 6.749128 8.844192 4.820512 5.594562 28 C 4.865295 8.865985 10.773588 3.501915 7.877825 29 C 4.202004 7.785671 9.922959 3.501749 6.886143 30 C 5.056046 8.788481 10.840406 2.586257 7.930790 31 C 6.448514 9.941900 12.019429 1.159565 9.250570 32 H 3.318611 4.916890 5.905598 10.905049 2.132823 33 H 3.017993 2.715261 4.196053 9.464795 2.150607 34 H 3.977828 3.295395 3.911180 11.034064 2.194111 35 H 2.727888 5.317451 7.084614 9.207605 2.809721 36 H 4.013344 5.451973 6.765735 10.959744 2.750781 37 H 3.219184 6.383876 7.831082 10.051039 3.485418 38 H 3.790124 2.022816 4.123764 9.716753 1.926984 39 H 5.191687 3.547338 4.891040 11.394899 2.708209 40 H 7.568734 5.763535 5.187619 15.010913 4.704397 41 H 7.498568 5.172807 5.592642 13.845852 4.699420 42 H 6.386825 3.221633 2.148616 13.041004 3.915795 43 H 3.348707 7.281886 8.626951 7.722480 5.747013 44 H 7.239609 2.096557 2.144263 12.325244 4.891236 45 H 4.094906 8.304172 9.957385 5.620079 7.044879 46 H 2.438930 6.065532 8.218400 5.636989 4.838847 47 H 5.828509 9.780681 11.619469 3.483765 8.844229 48 H 4.828560 7.985270 10.187693 3.483556 7.229799 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890811 3.054123 0.000000 15 C 1.500154 2.876370 3.848211 2.482214 0.000000 16 C 3.166335 3.065126 1.390048 3.838916 4.483980 17 C 3.538410 3.649104 1.392205 3.573088 4.871400 18 C 3.659982 4.400706 5.861055 4.259191 2.213810 19 C 4.436999 4.368965 2.443188 4.850107 5.816288 20 C 4.712467 4.803969 2.431743 4.633037 6.126272 21 C 4.793247 2.523257 3.432168 5.994437 5.376860 22 C 3.901949 4.473680 6.137171 4.769685 2.429281 23 C 5.049912 5.066339 2.783879 5.155922 6.497110 24 C 4.919832 5.544263 6.993915 5.289856 3.574053 25 C 5.581898 3.464026 3.998317 6.491621 6.157102 26 C 6.148098 6.641922 8.275844 6.581883 4.716047 27 C 5.193693 5.855478 7.017837 5.293081 4.109100 28 C 7.334742 7.787294 9.377828 7.640352 5.960095 29 C 6.552062 7.125995 8.283771 6.557436 5.490807 30 C 7.512326 8.003206 9.385697 7.633654 6.287951 31 C 8.884027 9.332723 10.683525 8.931525 7.696379 32 H 1.090418 2.802157 2.632057 2.152628 2.108913 33 H 2.846966 1.088501 3.443963 4.169270 2.625492 34 H 2.715768 1.085482 2.893257 4.193747 3.015111 35 H 2.153200 4.161221 3.517215 1.086993 2.720279 36 H 2.163796 4.222176 2.678752 1.088685 3.432346 37 H 2.157617 4.687470 3.994363 1.088450 2.727184 38 H 3.217848 2.427983 2.676897 3.756157 3.736636 39 H 3.718245 3.897215 2.125164 3.560878 4.885706 40 H 5.153944 5.039860 3.415770 5.640885 6.466008 41 H 5.587621 5.716934 3.413997 5.323672 6.974746 42 H 4.944658 2.859097 3.758311 6.230468 5.516776 43 H 4.933408 5.329768 7.130533 5.814561 3.485204 44 H 6.436099 4.443670 4.779940 7.212145 7.011186 45 H 6.334652 6.773669 8.533661 6.910522 4.843369 46 H 4.539811 5.299896 6.186273 4.506485 3.702074 47 H 8.272114 8.666229 10.353248 8.623401 6.853539 48 H 7.012049 7.590524 8.540685 6.864739 6.119594 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743583 0.000000 19 C 1.380346 2.780319 7.973178 0.000000 20 C 2.749434 1.388168 8.081322 2.420966 0.000000 21 C 3.410776 4.182259 6.836618 4.138297 4.804112 22 C 6.631727 7.218614 1.368576 7.985685 8.492371 23 C 2.357780 2.379790 8.595310 1.383276 1.382085 24 C 7.887984 7.715241 1.466499 9.231316 9.083536 25 C 4.525731 4.135593 7.347438 5.119562 4.766205 26 C 9.090098 9.062554 2.502870 10.451019 10.430052 27 C 8.091872 7.500308 2.474429 9.379225 8.864540 28 C 10.282361 10.051919 3.768526 11.633219 11.429332 29 C 9.407731 8.663002 3.750569 10.676531 10.014228 30 C 10.429458 9.877686 4.258802 11.740382 11.245469 31 C 11.772333 11.092317 5.685474 13.067207 12.447927 32 H 2.762488 3.830817 4.305386 3.980707 4.797041 33 H 4.117809 4.453460 3.631026 5.440119 5.704012 34 H 2.948164 4.200772 4.651181 4.234480 5.202726 35 H 4.557819 3.782435 4.045005 5.573051 4.940572 36 H 3.381305 2.936625 5.318382 4.156252 3.786652 37 H 4.560108 4.568712 4.300804 5.513607 5.517165 38 H 3.949295 2.842500 4.895534 4.994745 4.151059 39 H 3.343298 1.079623 6.517514 3.859899 2.142465 40 H 2.146510 3.859153 8.637947 1.078886 3.402920 41 H 3.828911 2.159412 8.837438 3.391503 1.079592 42 H 3.353305 4.695500 7.065860 4.017543 5.210588 43 H 7.544074 8.250248 2.210291 8.889715 9.512426 44 H 5.393259 4.648543 8.085370 5.858451 5.160736 45 H 9.206286 9.448620 2.733142 10.574195 10.794258 46 H 7.338322 6.552740 2.660253 8.577047 7.901304 47 H 11.206775 11.074438 4.640916 12.568379 12.452181 48 H 9.750333 8.750766 4.615147 10.960707 10.063731 21 22 23 24 25 21 C 0.000000 22 C 6.794377 0.000000 23 C 4.761479 8.801036 0.000000 24 C 7.896384 2.531833 9.738131 0.000000 25 C 2.087146 7.657213 5.202281 8.122607 0.000000 26 C 8.912045 3.017880 11.033329 1.399100 9.211238 27 C 8.141465 3.764933 9.692183 1.398722 8.031935 28 C 9.995367 4.397608 12.129748 2.417550 10.092122 29 C 9.312457 4.943823 10.918366 2.418300 9.024042 30 C 10.181091 5.202202 12.082105 2.792496 10.010478 31 C 11.436358 6.605425 13.347021 4.219188 11.123794 32 H 4.767358 4.221320 4.829445 5.677521 5.908321 33 H 3.238313 3.780989 6.088321 4.662047 3.880042 34 H 2.642333 4.406321 5.187482 5.937509 4.126716 35 H 6.316116 4.846436 5.701653 4.826096 6.494173 36 H 5.972486 5.788608 4.296702 6.344171 6.424790 37 H 6.863833 4.692745 5.909583 5.329515 7.510080 38 H 3.744438 5.590446 5.040325 5.599571 3.221481 39 H 4.668110 7.182957 3.362986 7.318935 4.213329 40 H 4.589995 8.502927 2.156409 9.959655 5.817668 41 H 5.635202 9.353992 2.137023 9.740784 5.274026 42 H 1.077115 6.822350 4.895959 8.238455 3.143558 43 H 7.510342 1.076282 9.768396 2.937897 8.441059 44 H 3.128021 8.504433 5.727318 8.732624 1.077061 45 H 9.000560 2.719319 11.276719 2.156613 9.517983 46 H 7.565155 4.027252 8.792117 2.139464 7.353665 47 H 10.826342 5.055485 13.115518 3.397027 10.980823 48 H 9.686239 5.882190 11.069582 3.398078 9.185457 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381130 2.782169 0.000000 29 C 2.782963 1.382013 2.421637 0.000000 30 C 2.404926 2.404263 1.399008 1.397776 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118263 8.060075 7.492664 8.367448 33 H 5.702894 5.016018 6.812680 6.247225 7.051842 34 H 6.926196 6.456149 8.163864 7.768151 8.539958 35 H 6.178221 4.575609 7.103713 5.757294 6.927354 36 H 7.653988 6.268865 8.694858 7.498370 8.630577 37 H 6.517113 5.458954 7.590493 6.699578 7.673582 38 H 6.893251 5.304859 7.759318 6.383224 7.540508 39 H 8.694847 6.926417 9.576410 7.997086 9.269951 40 H 11.122614 10.213005 12.353200 11.537606 12.547784 41 H 11.112818 9.388746 12.037312 10.458712 11.743635 42 H 9.189142 8.637554 10.351343 9.863628 10.662723 43 H 2.908290 4.307745 4.241278 5.305486 5.281413 44 H 9.824062 8.502504 10.603617 9.386941 10.406290 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080219 3.399780 2.152116 48 H 3.863308 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764176 0.000000 33 H 8.370103 3.318771 0.000000 34 H 9.909946 2.561309 1.772637 0.000000 35 H 8.162804 3.051400 4.246008 4.686546 0.000000 36 H 9.899762 2.502490 4.719846 4.512909 1.770738 37 H 8.970911 2.478184 4.894804 4.821654 1.768292 38 H 8.713361 4.021778 2.544933 3.482248 3.454402 39 H 10.416451 4.278489 4.487978 4.651817 3.448746 40 H 13.901048 4.516157 6.118424 4.701619 6.456081 41 H 12.881606 5.766050 6.551633 6.204172 5.486916 42 H 11.963969 4.685935 3.630319 2.540547 6.708154 43 H 6.614327 5.154683 4.596278 5.166215 5.904567 44 H 11.432353 6.842591 4.767228 5.174694 7.102952 45 H 4.570285 6.834521 5.859023 6.894131 6.664542 46 H 4.584599 5.546145 4.578309 5.999129 3.685760 47 H 2.667719 8.937571 7.673791 8.976746 8.131215 48 H 2.667347 8.015252 6.766756 8.330650 5.952937 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935334 4.792709 0.000000 39 H 3.061679 4.609029 2.381079 0.000000 40 H 4.977746 6.181758 5.966476 4.938705 0.000000 41 H 4.436593 6.201621 4.705802 2.493310 4.286128 42 H 6.206981 6.988958 4.556953 5.337606 4.233892 43 H 6.830301 5.665768 6.565534 8.234417 9.341157 44 H 7.102105 8.264602 3.738360 4.569117 6.585285 45 H 7.989521 6.769619 7.382009 9.192511 11.158745 46 H 5.410898 4.803240 4.449681 5.924729 9.460676 47 H 9.690115 8.521476 8.767027 10.624908 13.251734 48 H 7.718285 7.075788 6.508699 7.981304 11.877474 41 42 43 44 45 41 H 0.000000 42 H 6.127900 0.000000 43 H 10.392872 7.468843 0.000000 44 H 5.468295 4.156283 9.291960 0.000000 45 H 11.550393 9.158379 2.244361 10.207919 0.000000 46 H 8.378412 8.120441 4.776496 7.796866 4.282069 47 H 13.082082 11.137489 4.688860 11.499904 2.448300 48 H 10.402207 10.322438 6.323700 9.440340 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900735 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066303548 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668141719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000002 -0.000002 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3330 2933. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000397 -0.000003290 -0.000002103 2 9 0.000000450 -0.000003415 -0.000000575 3 9 0.000000053 0.000000020 -0.000000615 4 8 -0.000000328 0.000001573 0.000000301 5 7 -0.000000483 -0.000001563 0.000003327 6 7 0.000000056 -0.000000055 -0.000000943 7 7 -0.000000850 0.000000011 0.000003680 8 7 -0.000000854 -0.000002563 0.000005022 9 7 -0.000000730 0.000004769 0.000000483 10 6 -0.000000144 -0.000000487 0.000000201 11 6 0.000000576 -0.000000453 -0.000001787 12 6 -0.000000169 -0.000001986 0.000001380 13 6 0.000000001 -0.000000233 -0.000000225 14 6 0.000000547 0.000000941 -0.000003120 15 6 0.000000771 -0.000000696 -0.000002066 16 6 0.000000444 -0.000001648 -0.000000768 17 6 -0.000000192 0.000001434 0.000000075 18 6 0.000000374 -0.000000561 -0.000001297 19 6 -0.000000144 -0.000001735 -0.000000901 20 6 -0.000000022 0.000001423 0.000000091 21 6 -0.000000649 -0.000002997 0.000003540 22 6 0.000000596 -0.000002576 -0.000001569 23 6 0.000000281 -0.000000038 -0.000000272 24 6 0.000000178 0.000000407 -0.000001040 25 6 -0.000000856 -0.000000517 0.000005272 26 6 0.000000465 -0.000000061 -0.000001247 27 6 -0.000000065 0.000002346 -0.000000771 28 6 -0.000000323 0.000000828 -0.000000632 29 6 -0.000000053 0.000003374 0.000000196 30 6 -0.000000132 0.000002821 -0.000000516 31 6 0.000000095 0.000003928 -0.000000026 32 1 0.000000563 -0.000001907 -0.000002219 33 1 -0.000000205 -0.000001609 0.000001477 34 1 0.000000034 -0.000003131 0.000000765 35 1 0.000000367 0.000002228 -0.000002565 36 1 0.000000614 0.000001287 -0.000003189 37 1 0.000000929 0.000000714 -0.000004499 38 1 -0.000000391 0.000001424 0.000002004 39 1 -0.000000205 0.000002613 0.000000566 40 1 0.000000537 -0.000002915 -0.000000931 41 1 -0.000000351 0.000002769 0.000000278 42 1 -0.000000535 -0.000004080 0.000003157 43 1 0.000000653 -0.000003330 -0.000001687 44 1 -0.000001422 0.000000455 0.000006225 45 1 0.000000388 -0.000001640 -0.000001239 46 1 -0.000000097 0.000002860 -0.000000534 47 1 0.000000182 0.000000380 -0.000000703 48 1 -0.000000354 0.000004883 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000094 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= -9.91D-11 DEPred=-5.37D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 2.23D-04 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00098 0.00266 0.00347 0.00432 0.00648 Eigenvalues --- 0.00805 0.01002 0.01350 0.01376 0.01603 Eigenvalues --- 0.01749 0.01859 0.01917 0.02110 0.02121 Eigenvalues --- 0.02180 0.02187 0.02202 0.02224 0.02227 Eigenvalues --- 0.02235 0.02241 0.02256 0.02260 0.02285 Eigenvalues --- 0.02294 0.02315 0.02320 0.02332 0.02420 Eigenvalues --- 0.02503 0.02508 0.02539 0.03214 0.03997 Eigenvalues --- 0.04495 0.04940 0.05143 0.05172 0.05560 Eigenvalues --- 0.05673 0.05748 0.06004 0.06301 0.06319 Eigenvalues --- 0.07455 0.08099 0.08304 0.09298 0.12707 Eigenvalues --- 0.15152 0.15449 0.15867 0.15973 0.15987 Eigenvalues --- 0.15999 0.16001 0.16001 0.16004 0.16009 Eigenvalues --- 0.16020 0.16054 0.16092 0.16587 0.17058 Eigenvalues --- 0.18032 0.19377 0.20160 0.21879 0.22201 Eigenvalues --- 0.22722 0.22835 0.23136 0.23937 0.24013 Eigenvalues --- 0.24415 0.24528 0.24751 0.24958 0.25068 Eigenvalues --- 0.25123 0.25600 0.25875 0.26920 0.27637 Eigenvalues --- 0.28282 0.29296 0.29584 0.30007 0.31158 Eigenvalues --- 0.32102 0.33148 0.33625 0.34581 0.34961 Eigenvalues --- 0.34980 0.35026 0.35326 0.35362 0.35859 Eigenvalues --- 0.35935 0.35949 0.35980 0.36023 0.36064 Eigenvalues --- 0.36154 0.36286 0.36391 0.36484 0.36672 Eigenvalues --- 0.37775 0.41305 0.41627 0.42225 0.42919 Eigenvalues --- 0.43506 0.45086 0.45633 0.46229 0.46870 Eigenvalues --- 0.47197 0.47380 0.47909 0.48085 0.48202 Eigenvalues --- 0.48493 0.49770 0.50441 0.51113 0.52621 Eigenvalues --- 0.53478 0.53916 0.55702 0.57456 0.61232 Eigenvalues --- 0.65188 0.66790 1.28632 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.91664333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53736 0.46264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003265 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29430 R2 3.23203 0.00000 -0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 -0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 -0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 -0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86450 -0.00000 -0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 -0.00000 0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 -0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 -0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 -0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17922 0.00000 -0.00000 0.00000 0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 -0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 -0.00000 0.00000 0.00000 2.12573 A51 2.06682 0.00000 -0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 -0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 -0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 -0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 -0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 -0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 -0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 -0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 -0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 -0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 -0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00001 -0.00000 0.00000 3.13792 D5 -2.88955 0.00000 0.00000 0.00001 0.00001 -2.88954 D6 -0.81259 -0.00000 0.00000 0.00001 0.00001 -0.81258 D7 1.30985 0.00000 0.00000 0.00001 0.00001 1.30986 D8 3.02676 -0.00000 -0.00001 -0.00000 -0.00001 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 0.00000 0.01447 D10 -1.01142 -0.00000 -0.00000 -0.00001 -0.00001 -1.01143 D11 1.06434 -0.00000 -0.00000 -0.00001 -0.00002 1.06433 D12 3.13149 -0.00000 -0.00000 -0.00001 -0.00001 3.13147 D13 1.97100 -0.00000 -0.00002 -0.00001 -0.00003 1.97097 D14 -2.23642 -0.00000 -0.00002 -0.00001 -0.00003 -2.23645 D15 -0.16928 -0.00000 -0.00002 -0.00001 -0.00003 -0.16931 D16 -0.02084 0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 0.00000 0.00000 3.12722 D18 -3.01609 0.00000 0.00001 0.00000 0.00001 -3.01607 D19 0.13197 0.00000 0.00001 0.00000 0.00001 0.13198 D20 -0.00462 -0.00000 -0.00000 0.00000 -0.00000 -0.00462 D21 3.13134 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 -0.00000 0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00001 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00001 -0.00000 -0.90941 D39 1.28798 -0.00000 0.00000 -0.00001 -0.00000 1.28797 D40 -0.79418 -0.00000 0.00000 -0.00000 -0.00000 -0.79418 D41 -2.89832 -0.00000 0.00000 -0.00001 -0.00000 -2.89833 D42 -2.94953 -0.00000 0.00000 -0.00001 -0.00000 -2.94953 D43 1.25149 0.00000 0.00000 -0.00001 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00001 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00001 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26333 -0.00000 0.00000 -0.00001 -0.00000 1.26332 D48 -3.04000 0.00000 -0.00000 -0.00000 -0.00001 -3.04000 D49 0.10129 0.00000 -0.00000 -0.00001 -0.00001 0.10128 D50 1.18379 -0.00000 0.00000 -0.00001 -0.00001 1.18378 D51 -1.95811 -0.00000 0.00000 -0.00001 -0.00001 -1.95812 D52 -0.93769 0.00000 -0.00000 -0.00001 -0.00001 -0.93770 D53 2.20359 0.00000 0.00000 -0.00001 -0.00001 2.20358 D54 1.12646 -0.00000 0.00001 -0.00001 -0.00000 1.12646 D55 -0.97294 -0.00000 0.00001 -0.00001 -0.00000 -0.97294 D56 -3.06700 -0.00000 0.00001 -0.00001 -0.00000 -3.06700 D57 -1.04231 0.00000 0.00001 -0.00001 -0.00000 -1.04231 D58 3.14148 0.00000 0.00001 -0.00001 -0.00000 3.14148 D59 1.04741 0.00000 0.00001 -0.00001 -0.00000 1.04741 D60 -3.11333 -0.00000 0.00001 -0.00001 -0.00000 -3.11333 D61 1.07046 -0.00000 0.00001 -0.00001 -0.00000 1.07046 D62 -1.02360 -0.00000 0.00001 -0.00001 -0.00000 -1.02361 D63 1.84484 -0.00000 -0.00001 -0.00001 -0.00001 1.84482 D64 -1.29072 -0.00000 -0.00001 -0.00001 -0.00001 -1.29074 D65 -2.27491 -0.00000 -0.00001 -0.00001 -0.00002 -2.27492 D66 0.87272 -0.00000 -0.00001 -0.00001 -0.00001 0.87270 D67 -0.18637 -0.00000 -0.00001 -0.00001 -0.00001 -0.18638 D68 2.96126 -0.00000 -0.00001 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 -0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 -0.00000 0.00000 -0.00000 3.13577 D78 -0.00299 0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 -0.00001 0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.07000 -0.00000 -0.00004 0.00000 -0.00004 -3.07004 D90 0.07129 -0.00000 -0.00004 0.00000 -0.00004 0.07125 D91 0.07359 -0.00000 -0.00004 0.00000 -0.00004 0.07355 D92 -3.06830 -0.00000 -0.00004 0.00000 -0.00004 -3.06834 D93 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14056 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 0.00000 -0.00000 0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 -0.00000 0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.532848D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564432 2.599778 2 9 0 -3.557543 -0.955193 1.729968 3 9 0 -6.923252 -0.957183 -1.512647 4 8 0 -0.782794 0.323017 -1.210284 5 7 0 -2.190479 1.985942 0.815540 6 7 0 1.565189 -1.041340 0.233707 7 7 0 -1.982651 2.729246 -0.292323 8 7 0 -3.806298 3.454635 0.811004 9 7 0 8.667006 0.761033 -1.745554 10 6 0 -1.503976 -0.181569 -0.113330 11 6 0 -0.863018 -1.542981 0.272751 12 6 0 -1.380918 0.814007 1.059677 13 6 0 -2.968596 -0.394083 -0.487068 14 6 0 -0.774501 -2.470713 -0.935639 15 6 0 0.493437 -1.360964 0.887047 16 6 0 -3.929606 -0.773102 0.443006 17 6 0 -3.407205 -0.213344 -1.795957 18 6 0 2.658349 -0.932581 1.061960 19 6 0 -5.260546 -0.969035 0.133871 20 6 0 -4.733947 -0.399450 -2.159455 21 6 0 -3.286275 2.421627 1.449551 22 6 0 2.399022 -1.179760 2.382812 23 6 0 -5.637142 -0.774502 -1.182861 24 6 0 3.955752 -0.572923 0.480571 25 6 0 -2.976695 3.597023 -0.247148 26 6 0 5.120962 -0.528713 1.253753 27 6 0 4.036983 -0.265448 -0.881517 28 6 0 6.333024 -0.185299 0.687632 29 6 0 5.244346 0.078588 -1.459334 30 6 0 6.401074 0.120843 -0.675771 31 6 0 7.651089 0.474191 -1.265736 32 1 0 -1.516352 -1.984670 1.025796 33 1 0 -0.338588 1.115788 1.145178 34 1 0 -1.705199 0.377041 1.998918 35 1 0 -0.101474 -2.047689 -1.677015 36 1 0 -1.756166 -2.607076 -1.386165 37 1 0 -0.393842 -3.444389 -0.632695 38 1 0 -1.026788 1.259138 -1.300733 39 1 0 -2.679451 0.074520 -2.539659 40 1 0 -5.971760 -1.258710 0.891669 41 1 0 -5.066916 -0.258367 -3.176680 42 1 0 -3.653704 1.967989 2.354749 43 1 0 3.073733 -1.158488 3.221082 44 1 0 -3.098705 4.356351 -1.001200 45 1 0 5.086038 -0.768841 2.306783 46 1 0 3.137231 -0.299718 -1.477155 47 1 0 7.227842 -0.154809 1.291988 48 1 0 5.298201 0.315211 -2.512083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518675 4.240063 6.279773 0.000000 5 N 4.941229 3.369765 6.039998 2.975039 0.000000 6 N 2.557699 5.337471 8.666629 3.075647 4.858807 7 N 5.852293 4.488322 6.283986 2.841170 1.350205 8 N 7.008611 4.511425 5.880381 4.799397 2.183564 9 N 9.328493 12.824363 15.686384 9.475077 11.222503 10 C 3.786668 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384906 3.809208 12 C 3.543400 2.883930 6.361716 2.398238 1.445138 13 C 4.970094 2.361557 4.124099 2.411432 2.822547 14 C 3.954061 4.140964 6.358525 2.807209 4.993335 15 C 1.743271 4.157596 7.805692 2.977139 4.290722 16 C 5.210163 1.351983 3.580555 3.719848 3.282632 17 C 6.197010 3.606256 3.605016 2.741939 3.624528 18 C 2.533473 6.251725 9.921506 4.310578 5.664771 19 C 6.520914 2.334082 2.340032 4.850404 4.315308 20 C 7.351536 4.101266 2.349996 4.127287 4.583658 21 C 5.785902 3.399284 5.780880 4.212635 1.338865 22 C 1.710317 5.996441 10.105886 5.029178 5.791505 23 C 7.462299 3.583567 1.340227 4.976946 4.846973 24 C 3.971408 7.626055 11.066765 5.110334 6.666044 25 C 6.972041 4.996903 6.157726 4.057086 2.083992 26 C 4.692396 8.702018 12.365259 6.453779 7.744203 27 C 4.963131 8.060547 11.000162 4.866686 6.835937 28 C 6.063433 9.975095 13.459787 7.382096 8.796632 29 C 6.277312 9.418790 12.211720 6.037234 8.005603 30 C 6.748423 10.301431 13.394035 7.206563 8.917252 31 C 8.171208 11.689774 14.646542 8.435420 10.172195 32 H 2.788453 2.392100 6.060857 3.295995 4.032917 33 H 3.236867 3.872029 7.397231 2.524679 2.072517 34 H 3.184683 2.297469 6.429566 3.339570 2.055345 35 H 4.386789 4.974484 6.910345 2.510435 5.181404 36 H 4.820709 3.960298 5.425580 3.092545 5.111942 37 H 3.909473 4.667684 7.042280 3.831220 5.900321 38 H 5.131455 4.526934 6.302799 0.971615 2.522108 39 H 6.390505 4.478958 4.486536 2.329441 3.892299 40 H 6.938943 2.573579 2.603266 5.817683 4.983137 41 H 8.298886 5.180633 2.589079 4.749570 5.408201 42 H 5.648157 2.990751 5.848360 4.863899 2.123797 43 H 2.442508 6.799895 11.062930 6.058437 6.586805 44 H 7.925272 5.990184 6.566762 4.655635 3.121579 45 H 4.421377 8.664810 12.603434 6.928571 7.922141 46 H 4.892390 7.452200 10.082005 3.978142 6.234195 47 H 6.760357 10.823907 14.448641 8.405948 9.670293 48 H 7.097905 9.901168 12.328089 6.218782 8.363298 6 7 8 9 10 6 N 0.000000 7 N 5.203959 0.000000 8 N 7.028509 2.251491 0.000000 9 N 7.589587 10.927074 13.014408 0.000000 10 C 3.206153 2.955336 4.401938 10.344155 0.000000 11 C 2.479790 4.452506 5.824842 10.010165 1.553489 12 C 3.578279 2.420357 3.594054 10.432301 1.543457 13 C 4.636126 3.281035 4.147212 11.760328 1.526419 14 C 2.980709 5.377085 6.881301 10.012103 2.539391 15 C 1.295247 4.924606 6.456276 8.845377 2.526140 16 C 5.505318 4.074038 4.245514 12.877034 2.557949 17 C 5.434134 3.598487 4.517698 12.113568 2.540576 18 C 1.375802 6.064812 7.816797 6.845029 4.389793 19 C 6.826848 4.960193 4.705550 14.159876 3.846171 20 C 6.768926 4.565583 4.953598 13.457473 3.829727 21 C 6.083347 2.197314 1.321087 12.483877 3.520769 22 C 2.309349 6.452576 7.902797 7.752271 4.739252 23 C 7.345164 5.140487 5.021264 14.397331 4.310281 24 C 2.448499 6.838590 8.750990 5.378753 5.505861 25 C 6.509557 1.320303 1.352111 12.077410 4.057655 26 C 3.734542 7.966553 9.785656 4.820136 6.773421 27 C 2.820550 6.749173 8.844247 4.820512 5.594584 28 C 4.865296 8.865965 10.773588 3.501915 7.877825 29 C 4.202003 7.785718 9.923019 3.501750 6.886165 30 C 5.056047 8.788495 10.840440 2.586257 7.930802 31 C 6.448515 9.941919 12.019469 1.159565 9.250583 32 H 3.318610 4.916897 5.905593 10.905047 2.132823 33 H 3.018003 2.715253 4.196057 9.464825 2.150606 34 H 3.977840 3.295396 3.911182 11.034090 2.194112 35 H 2.727887 5.317453 7.084598 9.207598 2.809720 36 H 4.013342 5.451983 6.765718 10.959737 2.750781 37 H 3.219177 6.383881 7.831070 10.051020 3.485418 38 H 3.790125 2.022815 4.123751 9.716769 1.926985 39 H 5.191692 3.547339 4.891003 11.394910 2.708209 40 H 7.568735 5.763559 5.187615 15.010921 4.704396 41 H 7.498573 5.172817 5.592599 13.845862 4.699420 42 H 6.386839 3.221633 2.148616 13.041055 3.915781 43 H 3.348707 7.281862 8.626947 7.722482 5.747008 44 H 7.239611 2.096558 2.144263 12.325272 4.891236 45 H 4.094909 8.304115 9.957346 5.620078 7.044865 46 H 2.438928 6.065611 8.218482 5.636989 4.838882 47 H 5.828510 9.780644 11.619453 3.483765 8.844223 48 H 4.828559 7.985344 10.187778 3.483557 7.229829 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516098 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876370 3.848210 2.482215 0.000000 16 C 3.166333 3.065128 1.390048 3.838910 4.483978 17 C 3.538414 3.649101 1.392205 3.573092 4.871401 18 C 3.659982 4.400711 5.861056 4.259191 2.213810 19 C 4.436998 4.368967 2.443189 4.850102 5.816288 20 C 4.712470 4.803966 2.431742 4.633041 6.126273 21 C 4.793240 2.523258 3.432147 5.994424 5.376860 22 C 3.901948 4.473672 6.137168 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155921 6.497111 24 C 4.919832 5.544275 6.993919 5.289853 3.574053 25 C 5.581896 3.464026 3.998319 6.491617 6.157097 26 C 6.148100 6.641913 8.275841 6.581891 4.716048 27 C 5.193692 5.855519 7.017854 5.293061 4.109099 28 C 7.334743 7.787293 9.377827 7.640356 5.960095 29 C 6.552062 7.126036 8.283788 6.557417 5.490807 30 C 7.512326 8.003228 9.385706 7.633648 6.287952 31 C 8.884028 9.332747 10.683536 8.931517 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625490 34 H 2.715770 1.085482 2.893256 4.193748 3.015115 35 H 2.153199 4.161221 3.517211 1.086993 2.720280 36 H 2.163796 4.222175 2.678750 1.088685 3.432346 37 H 2.157617 4.687470 3.994363 1.088450 2.727185 38 H 3.217848 2.427980 2.676903 3.756159 3.736629 39 H 3.718250 3.897210 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587625 5.716930 3.413997 5.323679 6.974748 42 H 4.944649 2.859098 3.758281 6.230452 5.516779 43 H 4.933407 5.329758 7.130528 5.814565 3.485204 44 H 6.436098 4.443671 4.779945 7.212144 7.011181 45 H 6.334655 6.773640 8.533650 6.910542 4.843371 46 H 4.539809 5.299959 6.186300 4.506451 3.702073 47 H 8.272115 8.666217 10.353243 8.623411 6.853539 48 H 7.012047 7.590580 8.540710 6.864711 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743585 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410763 4.182227 6.836629 4.138279 4.804077 22 C 6.631724 7.218611 1.368576 7.985683 8.492369 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887988 7.715245 1.466499 9.231319 9.083540 25 C 4.525742 4.135583 7.347435 5.119574 4.766198 26 C 9.090095 9.062551 2.502870 10.451016 10.430049 27 C 8.091886 7.500323 2.474429 9.379238 8.864553 28 C 10.282360 10.051918 3.768526 11.633218 11.429331 29 C 9.407746 8.663018 3.750569 10.676544 10.014242 30 C 10.429466 9.877694 4.258803 11.740390 11.245476 31 C 11.772342 11.092327 5.685475 13.067216 12.447936 32 H 2.762487 3.830824 4.305384 3.980708 4.797047 33 H 4.117810 4.453457 3.631029 5.440120 5.704010 34 H 2.948166 4.200769 4.651188 4.234480 5.202722 35 H 4.557813 3.782436 4.045006 5.573045 4.940571 36 H 3.381297 2.936632 5.318383 4.156245 3.786657 37 H 4.560103 4.568719 4.300803 5.513603 5.517170 38 H 3.949302 2.842506 4.895527 4.994753 4.151066 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146510 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159412 8.837440 3.391503 1.079592 42 H 3.353276 4.695459 7.065878 4.017505 5.210539 43 H 7.544070 8.250245 2.210291 8.889712 9.512423 44 H 5.393275 4.648540 8.085364 5.858471 5.160737 45 H 9.206276 9.448610 2.733143 10.574187 10.794250 46 H 7.338345 6.552766 2.660253 8.577066 7.901324 47 H 11.206770 11.074432 4.640916 12.568374 12.452176 48 H 9.750354 8.750789 4.615147 10.960726 10.063751 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761451 8.801034 0.000000 24 C 7.896404 2.531834 9.738133 0.000000 25 C 2.087147 7.657198 5.202285 8.122613 0.000000 26 C 8.912041 3.017879 11.033327 1.399100 9.211213 27 C 8.141520 3.764934 9.692194 1.398722 8.031985 28 C 9.995373 4.397608 12.129747 2.417551 10.092107 29 C 9.312515 4.943825 10.918378 2.418300 9.024096 30 C 10.181126 5.202204 12.082112 2.792497 10.010500 31 C 11.436399 6.605427 13.347029 4.219189 11.123821 32 H 4.767353 4.221319 4.829449 5.677519 5.908324 33 H 3.238320 3.780977 6.088320 4.662060 3.880040 34 H 2.642335 4.406318 5.187480 5.937522 4.126718 35 H 6.316103 4.846440 5.701650 4.826095 6.494165 36 H 5.972468 5.788611 4.296700 6.344169 6.424787 37 H 6.863823 4.692752 5.909583 5.329506 7.510077 38 H 3.744425 5.590430 5.040333 5.599570 3.221472 39 H 4.668077 7.182954 3.362986 7.318940 4.213311 40 H 4.589983 8.502925 2.156410 9.959658 5.817685 41 H 5.635163 9.353991 2.137023 9.740788 5.274013 42 H 1.077115 6.822361 4.895913 8.238483 3.143559 43 H 7.510343 1.076282 9.768393 2.937898 8.441042 44 H 3.128021 8.504415 5.727330 8.732626 1.077061 45 H 9.000530 2.719318 11.276712 2.156614 9.517930 46 H 7.565233 4.027254 8.792135 2.139464 7.353747 47 H 10.826333 5.055484 13.115514 3.397027 10.980790 48 H 9.686318 5.882192 11.069600 3.398078 9.185539 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381130 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399007 1.397775 0.000000 31 C 3.708798 3.708969 2.447012 2.446711 1.426692 32 H 6.798950 6.118260 8.060074 7.492660 8.367447 33 H 5.702882 5.016067 6.812678 6.247274 7.051866 34 H 6.926192 6.456187 8.163867 7.768189 8.539980 35 H 6.178230 4.575590 7.103719 5.757277 6.927349 36 H 7.653996 6.268849 8.694863 7.498355 8.630572 37 H 6.517125 5.458918 7.590498 6.699543 7.673566 38 H 6.893231 5.304892 7.759305 6.383257 7.540519 39 H 8.694843 6.926434 9.576409 7.997104 9.269960 40 H 11.122611 10.213015 12.353199 11.537618 12.547791 41 H 11.112816 9.388759 12.037311 10.458726 11.743642 42 H 9.189150 8.637611 10.351360 9.863690 10.662766 43 H 2.908290 4.307748 4.241278 5.305489 5.281416 44 H 9.824031 8.502552 10.603596 9.386994 10.406308 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370131 3.318768 0.000000 34 H 9.909971 2.561311 1.772637 0.000000 35 H 8.162798 3.051400 4.246008 4.686548 0.000000 36 H 9.899756 2.502490 4.719845 4.512909 1.770738 37 H 8.970893 2.478185 4.894803 4.821657 1.768292 38 H 8.713376 4.021779 2.544926 3.482245 3.454403 39 H 10.416462 4.278496 4.487973 4.651813 3.448751 40 H 13.901056 4.516156 6.118425 4.701619 6.456073 41 H 12.881615 5.766058 6.551629 6.204168 5.486918 42 H 11.964017 4.685926 3.630331 2.540552 6.708139 43 H 6.614330 5.154682 4.596264 5.166210 5.904572 44 H 11.432376 6.842595 4.767225 5.174695 7.102946 45 H 4.570285 6.834525 5.858986 6.894108 6.664562 46 H 4.584599 5.546140 4.578385 5.999184 3.685723 47 H 2.667719 8.937571 7.673775 8.976738 8.131227 48 H 2.667347 8.015247 6.766822 8.330701 5.952909 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935340 4.792710 0.000000 39 H 3.061692 4.609039 2.381083 0.000000 40 H 4.977735 6.181751 5.966484 4.938706 0.000000 41 H 4.436602 6.201630 4.705809 2.493311 4.286128 42 H 6.206956 6.988945 4.556940 5.337567 4.233860 43 H 6.830305 5.665776 6.565516 8.234414 9.341153 44 H 7.102107 8.264601 3.738354 4.569103 6.585310 45 H 7.989539 6.769651 7.381972 9.192501 11.158737 46 H 5.410870 4.803181 4.449743 5.924758 9.460693 47 H 9.690124 8.521491 8.767004 10.624902 13.251729 48 H 7.718261 7.075737 6.508752 7.981330 11.877490 41 42 43 44 45 41 H 0.000000 42 H 6.127849 0.000000 43 H 10.392869 7.468856 0.000000 44 H 5.468289 4.156283 9.291938 0.000000 45 H 11.550386 9.158364 2.244357 10.207858 0.000000 46 H 8.378431 8.120516 4.776500 7.796949 4.282069 47 H 13.082078 11.137494 4.688859 11.499863 2.448299 48 H 10.402227 10.322516 6.323704 9.440425 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900745 0.0620330 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066708187 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668546144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3159 634. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2389. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1613 989. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000642 -0.000003288 -0.000001914 2 9 0.000000365 -0.000003334 -0.000000831 3 9 0.000000196 0.000000023 -0.000000543 4 8 -0.000000177 0.000001395 0.000000371 5 7 -0.000000640 -0.000001882 0.000003164 6 7 0.000000467 0.000000031 -0.000001371 7 7 -0.000000381 -0.000000165 0.000003496 8 7 -0.000000695 -0.000002443 0.000005186 9 7 -0.000000542 0.000004838 0.000000374 10 6 -0.000000008 -0.000000276 0.000000043 11 6 0.000000318 -0.000000607 -0.000001866 12 6 -0.000000193 -0.000001663 0.000001380 13 6 -0.000000150 -0.000000273 0.000000122 14 6 0.000000543 0.000000865 -0.000003166 15 6 0.000000485 -0.000000859 -0.000001851 16 6 0.000000191 -0.000001789 -0.000000597 17 6 -0.000000250 0.000001413 -0.000000128 18 6 0.000000223 -0.000000641 -0.000000918 19 6 0.000000388 -0.000001663 -0.000000653 20 6 0.000000047 0.000001477 0.000000002 21 6 -0.000000769 -0.000002605 0.000003578 22 6 0.000000642 -0.000002542 -0.000001716 23 6 -0.000000095 -0.000000066 -0.000000387 24 6 0.000000249 0.000000491 -0.000001015 25 6 -0.000001423 -0.000000628 0.000005567 26 6 0.000000365 -0.000000196 -0.000001037 27 6 -0.000000041 0.000002417 -0.000000896 28 6 -0.000000095 0.000000790 -0.000000360 29 6 -0.000000330 0.000003400 -0.000000038 30 6 -0.000000171 0.000002827 -0.000000576 31 6 -0.000000020 0.000003877 0.000000090 32 1 0.000000524 -0.000001837 -0.000002317 33 1 -0.000000220 -0.000001562 0.000001603 34 1 0.000000017 -0.000003189 0.000000708 35 1 0.000000427 0.000002261 -0.000002622 36 1 0.000000651 0.000001327 -0.000003122 37 1 0.000000931 0.000000753 -0.000004450 38 1 -0.000000462 0.000001451 0.000001999 39 1 -0.000000202 0.000002616 0.000000554 40 1 0.000000465 -0.000002909 -0.000000969 41 1 -0.000000336 0.000002756 0.000000218 42 1 -0.000000435 -0.000004124 0.000003034 43 1 0.000000581 -0.000003363 -0.000001822 44 1 -0.000001319 0.000000367 0.000006209 45 1 0.000000396 -0.000001637 -0.000001346 46 1 -0.000000013 0.000002891 -0.000000496 47 1 0.000000205 0.000000356 -0.000000702 48 1 -0.000000349 0.000004917 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000081 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 23 DE= 5.91D-11 DEPred=-2.53D-11 R=-2.33D+00 Trust test=-2.33D+00 RLast= 1.11D-04 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00092 0.00254 0.00393 0.00452 0.00639 Eigenvalues --- 0.00798 0.00997 0.01360 0.01392 0.01604 Eigenvalues --- 0.01731 0.01859 0.01918 0.02111 0.02121 Eigenvalues --- 0.02180 0.02186 0.02202 0.02224 0.02227 Eigenvalues --- 0.02234 0.02241 0.02256 0.02261 0.02285 Eigenvalues --- 0.02294 0.02315 0.02320 0.02332 0.02424 Eigenvalues --- 0.02502 0.02513 0.02539 0.03218 0.03988 Eigenvalues --- 0.04532 0.04928 0.05135 0.05164 0.05550 Eigenvalues --- 0.05670 0.05748 0.06018 0.06276 0.06338 Eigenvalues --- 0.07481 0.08048 0.08354 0.09270 0.12724 Eigenvalues --- 0.15186 0.15355 0.15723 0.15974 0.15989 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16009 Eigenvalues --- 0.16022 0.16057 0.16092 0.16672 0.17035 Eigenvalues --- 0.17933 0.19303 0.20273 0.21865 0.22174 Eigenvalues --- 0.22648 0.22819 0.23105 0.23902 0.24005 Eigenvalues --- 0.24408 0.24581 0.24748 0.24972 0.25070 Eigenvalues --- 0.25150 0.25603 0.25905 0.26893 0.27656 Eigenvalues --- 0.28076 0.29307 0.29508 0.30146 0.31100 Eigenvalues --- 0.32208 0.33143 0.33658 0.34602 0.34962 Eigenvalues --- 0.34981 0.35026 0.35281 0.35372 0.35851 Eigenvalues --- 0.35934 0.35942 0.35975 0.36024 0.36068 Eigenvalues --- 0.36156 0.36319 0.36393 0.36507 0.36713 Eigenvalues --- 0.37990 0.41287 0.41559 0.42208 0.42912 Eigenvalues --- 0.43510 0.45155 0.45489 0.46239 0.46887 Eigenvalues --- 0.47205 0.47388 0.48058 0.48107 0.48190 Eigenvalues --- 0.48496 0.49708 0.50927 0.51162 0.52716 Eigenvalues --- 0.53579 0.53873 0.55660 0.57498 0.61064 Eigenvalues --- 0.65356 0.66682 1.28469 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-6.81289313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24031 0.75969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 0.00000 -0.00000 2.53266 R5 2.65775 0.00000 -0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 -0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 -0.00000 0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17922 0.00000 -0.00000 0.00000 -0.00000 2.17922 A39 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15971 0.00000 -0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 -0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 -0.00000 0.00000 0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 -0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 -0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09526 0.00000 -0.00000 0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88954 0.00000 -0.00001 0.00001 0.00000 -2.88954 D6 -0.81258 0.00000 -0.00001 0.00001 0.00000 -0.81258 D7 1.30986 0.00000 -0.00001 0.00001 0.00000 1.30986 D8 3.02675 0.00000 0.00001 -0.00001 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 0.00000 0.00000 0.01447 D10 -1.01143 0.00000 0.00001 -0.00001 -0.00000 -1.01143 D11 1.06433 -0.00000 0.00001 -0.00001 -0.00000 1.06433 D12 3.13147 0.00000 0.00001 -0.00001 -0.00000 3.13147 D13 1.97097 0.00000 0.00002 -0.00003 -0.00000 1.97097 D14 -2.23645 0.00000 0.00002 -0.00003 -0.00000 -2.23646 D15 -0.16931 0.00000 0.00002 -0.00003 -0.00000 -0.16931 D16 -0.02084 0.00000 0.00000 -0.00000 0.00000 -0.02084 D17 3.12722 0.00000 -0.00000 0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 -0.00001 0.00001 0.00000 -3.01607 D19 0.13198 0.00000 -0.00001 0.00001 0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 -0.00000 0.00000 3.13247 D26 0.01707 0.00000 -0.00000 -0.00000 -0.00000 0.01706 D27 -3.13134 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79418 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94953 -0.00000 0.00000 -0.00000 -0.00000 -2.94953 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 0.00000 0.00000 -0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00001 -0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00001 -0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00001 -0.00000 0.00000 2.20358 D54 1.12646 -0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97294 0.00000 0.00000 -0.00000 -0.00000 -0.97294 D56 -3.06700 -0.00000 0.00000 -0.00000 -0.00000 -3.06700 D57 -1.04231 -0.00000 0.00000 -0.00000 -0.00000 -1.04232 D58 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D59 1.04741 -0.00000 0.00000 -0.00000 -0.00000 1.04741 D60 -3.11333 -0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07046 -0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02361 -0.00000 0.00000 -0.00000 -0.00000 -1.02361 D63 1.84482 0.00000 0.00001 -0.00000 0.00001 1.84483 D64 -1.29074 0.00000 0.00001 -0.00000 0.00001 -1.29073 D65 -2.27492 0.00000 0.00001 -0.00000 0.00001 -2.27492 D66 0.87270 0.00000 0.00001 -0.00000 0.00001 0.87271 D67 -0.18638 0.00000 0.00001 -0.00000 0.00001 -0.18637 D68 2.96124 0.00000 0.00001 -0.00000 0.00001 2.96125 D69 0.00562 0.00000 -0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 0.00000 -0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 -0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07004 0.00000 0.00003 0.00000 0.00003 -3.07001 D90 0.07125 0.00000 0.00003 0.00000 0.00003 0.07129 D91 0.07355 0.00000 0.00003 0.00000 0.00003 0.07358 D92 -3.06834 0.00000 0.00003 0.00000 0.00004 -3.06831 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.007947D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564441 2.599782 2 9 0 -3.557541 -0.955178 1.729974 3 9 0 -6.923255 -0.957182 -1.512636 4 8 0 -0.782794 0.323005 -1.210291 5 7 0 -2.190469 1.985945 0.815527 6 7 0 1.565187 -1.041343 0.233712 7 7 0 -1.982639 2.729243 -0.292339 8 7 0 -3.806286 3.454640 0.810984 9 7 0 8.666994 0.761061 -1.745551 10 6 0 -1.503975 -0.181573 -0.113333 11 6 0 -0.863020 -1.542985 0.272755 12 6 0 -1.380912 0.814008 1.059669 13 6 0 -2.968596 -0.394086 -0.487067 14 6 0 -0.774504 -2.470722 -0.935631 15 6 0 0.493435 -1.360968 0.887051 16 6 0 -3.929606 -0.773096 0.443011 17 6 0 -3.407207 -0.213356 -1.795957 18 6 0 2.658348 -0.932586 1.061964 19 6 0 -5.260547 -0.969027 0.133880 20 6 0 -4.733950 -0.399461 -2.159451 21 6 0 -3.286264 2.421634 1.449536 22 6 0 2.399022 -1.179768 2.382816 23 6 0 -5.637144 -0.774503 -1.182854 24 6 0 3.955749 -0.572924 0.480574 25 6 0 -2.976681 3.597022 -0.247168 26 6 0 5.120967 -0.528752 1.253747 27 6 0 4.036970 -0.265405 -0.881504 28 6 0 6.333027 -0.185330 0.687627 29 6 0 5.244332 0.078638 -1.459321 30 6 0 6.401067 0.120856 -0.675767 31 6 0 7.651080 0.474212 -1.265731 32 1 0 -1.516356 -1.984670 1.025801 33 1 0 -0.338581 1.115786 1.145166 34 1 0 -1.705192 0.377048 1.998913 35 1 0 -0.101477 -2.047701 -1.677010 36 1 0 -1.756169 -2.607087 -1.386156 37 1 0 -0.393844 -3.444398 -0.632683 38 1 0 -1.026783 1.259127 -1.300743 39 1 0 -2.679452 0.074501 -2.539661 40 1 0 -5.971760 -1.258695 0.891681 41 1 0 -5.066919 -0.258385 -3.176677 42 1 0 -3.653696 1.968000 2.354735 43 1 0 3.073733 -1.158495 3.221085 44 1 0 -3.098690 4.356347 -1.001223 45 1 0 5.086050 -0.768917 2.306769 46 1 0 3.137212 -0.299647 -1.477135 47 1 0 7.227851 -0.154871 1.291975 48 1 0 5.298179 0.315296 -2.512063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518682 4.240063 6.279773 0.000000 5 N 4.941236 3.369763 6.040000 2.975039 0.000000 6 N 2.557699 5.337468 8.666629 3.075647 4.858799 7 N 5.852301 4.488321 6.283990 2.841170 1.350205 8 N 7.008618 4.511420 5.880381 4.799396 2.183564 9 N 9.328493 12.824352 15.686378 9.475067 11.222476 10 C 3.786673 2.865899 5.650505 1.406421 2.456052 11 C 2.829619 3.119206 6.344858 2.384907 3.809208 12 C 3.543407 2.883929 6.361716 2.398238 1.445138 13 C 4.970096 2.361557 4.124099 2.411432 2.822548 14 C 3.954059 4.140969 6.358528 2.807208 4.993335 15 C 1.743271 4.157595 7.805692 2.977141 4.290720 16 C 5.210164 1.351983 3.580555 3.719848 3.282632 17 C 6.197012 3.606256 3.605016 2.741939 3.624531 18 C 2.533473 6.251722 9.921506 4.310581 5.664766 19 C 6.520914 2.334081 2.340032 4.850404 4.315308 20 C 7.351537 4.101266 2.349996 4.127287 4.583662 21 C 5.785908 3.399279 5.780879 4.212634 1.338865 22 C 1.710317 5.996440 10.105886 5.029184 5.791507 23 C 7.462299 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626050 11.066763 5.110333 6.666033 25 C 6.972048 4.996901 6.157730 4.057085 2.083992 26 C 4.692397 8.702019 12.365262 6.453787 7.744212 27 C 4.963130 8.060534 11.000155 4.866667 6.835897 28 C 6.063433 9.975093 13.459788 7.382100 8.796634 29 C 6.277311 9.418776 12.211712 6.037216 8.005561 30 C 6.748423 10.301423 13.394031 7.206555 8.917231 31 C 8.171207 11.689765 14.646538 8.435411 10.172171 32 H 2.788453 2.392102 6.060854 3.295995 4.032918 33 H 3.236877 3.872028 7.397232 2.524680 2.072517 34 H 3.184689 2.297467 6.429566 3.339570 2.055344 35 H 4.386788 4.974487 6.910347 2.510432 5.181402 36 H 4.820707 3.960305 5.425584 3.092544 5.111944 37 H 3.909467 4.667691 7.042283 3.831218 5.900321 38 H 5.131462 4.526933 6.302801 0.971615 2.522108 39 H 6.390507 4.478958 4.486537 2.329440 3.892302 40 H 6.938942 2.573579 2.603266 5.817682 4.983136 41 H 8.298887 5.180634 2.589079 4.749570 5.408205 42 H 5.648163 2.990743 5.848356 4.863898 2.123797 43 H 2.442509 6.799893 11.062929 6.058443 6.586807 44 H 7.925279 5.990182 6.566767 4.655635 3.121579 45 H 4.421379 8.664817 12.603440 6.928588 7.922171 46 H 4.892387 7.452180 10.081994 3.978108 6.234133 47 H 6.760358 10.823910 14.448644 8.405958 9.670307 48 H 7.097904 9.901149 12.328077 6.218754 8.363239 6 7 8 9 10 6 N 0.000000 7 N 5.203952 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589585 10.927043 13.014375 0.000000 10 C 3.206150 2.955337 4.401937 10.344144 0.000000 11 C 2.479790 4.452506 5.824840 10.010163 1.553489 12 C 3.578272 2.420357 3.594054 10.432280 1.543457 13 C 4.636125 3.281038 4.147210 11.760319 1.526419 14 C 2.980711 5.377086 6.881300 10.012106 2.539391 15 C 1.295247 4.924605 6.456274 8.845376 2.526141 16 C 5.505317 4.074039 4.245511 12.877025 2.557949 17 C 5.434134 3.598492 4.517699 12.113561 2.540576 18 C 1.375801 6.064807 7.816792 6.845028 4.389792 19 C 6.826847 4.960196 4.705547 14.159868 3.846171 20 C 6.768926 4.565589 4.953599 13.457467 3.829727 21 C 6.083340 2.197314 1.321087 12.483848 3.520767 22 C 2.309349 6.452579 7.902799 7.752271 4.739255 23 C 7.345164 5.140492 5.021263 14.397324 4.310281 24 C 2.448498 6.838578 8.750979 5.378753 5.505857 25 C 6.509551 1.320303 1.352110 12.077376 4.057655 26 C 3.734541 7.966563 9.785668 4.820136 6.773426 27 C 2.820549 6.749128 8.844203 4.820512 5.594568 28 C 4.865295 8.865967 10.773591 3.501916 7.877826 29 C 4.202003 7.785670 9.922971 3.501749 6.886148 30 C 5.056046 8.788472 10.840415 2.586257 7.930794 31 C 6.448514 9.941891 12.019440 1.159565 9.250573 32 H 3.318610 4.916898 5.905592 10.905047 2.132824 33 H 3.017994 2.715252 4.196057 9.464801 2.150606 34 H 3.977832 3.295395 3.911181 11.034071 2.194112 35 H 2.727890 5.317451 7.084595 9.207602 2.809719 36 H 4.013344 5.451986 6.765718 10.959741 2.750782 37 H 3.219179 6.383882 7.831070 10.051027 3.485418 38 H 3.790122 2.022815 4.123749 9.716751 1.926985 39 H 5.191692 3.547346 4.891004 11.394903 2.708208 40 H 7.568734 5.763561 5.187611 15.010913 4.704396 41 H 7.498574 5.172824 5.592602 13.845858 4.699420 42 H 6.386832 3.221633 2.148615 13.041029 3.915779 43 H 3.348707 7.281865 8.626950 7.722483 5.747010 44 H 7.239604 2.096557 2.144263 12.325236 4.891236 45 H 4.094906 8.304147 9.957382 5.620079 7.044877 46 H 2.438928 6.065541 8.218414 5.636988 4.838855 47 H 5.828509 9.780659 11.619471 3.483766 8.844229 48 H 4.828559 7.985276 10.187709 3.483556 7.229805 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054124 0.000000 15 C 1.500154 2.876368 3.848210 2.482215 0.000000 16 C 3.166333 3.065128 1.390048 3.838914 4.483978 17 C 3.538413 3.649102 1.392205 3.573092 4.871401 18 C 3.659982 4.400706 5.861056 4.259192 2.213810 19 C 4.436999 4.368967 2.443189 4.850106 5.816287 20 C 4.712469 4.803968 2.431742 4.633041 6.126273 21 C 4.793238 2.523257 3.432145 5.994424 5.376858 22 C 3.901949 4.473674 6.137169 4.769687 2.429281 23 C 5.049913 5.066339 2.783879 5.155923 6.497110 24 C 4.919831 5.544265 6.993916 5.289855 3.574053 25 C 5.581896 3.464025 3.998320 6.491617 6.157096 26 C 6.148099 6.641919 8.275844 6.581884 4.716047 27 C 5.193691 5.855487 7.017841 5.293074 4.109098 28 C 7.334742 7.787293 9.377829 7.640351 5.960094 29 C 6.552060 7.126004 8.283775 6.557429 5.490806 30 C 7.512325 8.003211 9.385700 7.633651 6.287951 31 C 8.884026 9.332728 10.683529 8.931521 7.696378 32 H 1.090418 2.802158 2.632058 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169267 2.625488 34 H 2.715769 1.085482 2.893256 4.193748 3.015112 35 H 2.153199 4.161219 3.517212 1.086993 2.720281 36 H 2.163796 4.222176 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994365 1.088450 2.727184 38 H 3.217848 2.427979 2.676905 3.756158 3.736630 39 H 3.718248 3.897211 2.125164 3.560885 4.885708 40 H 5.153941 5.039862 3.415770 5.640882 6.466005 41 H 5.587624 5.716932 3.413997 5.323678 6.974748 42 H 4.944647 2.859098 3.758277 6.230450 5.516776 43 H 4.933408 5.329760 7.130530 5.814564 3.485204 44 H 6.436098 4.443670 4.779947 7.212144 7.011179 45 H 6.334653 6.773662 8.533659 6.910527 4.843370 46 H 4.539808 5.299909 6.186279 4.506475 3.702072 47 H 8.272114 8.666226 10.353248 8.623403 6.853539 48 H 7.012046 7.590536 8.540691 6.864729 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743586 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410759 4.182227 6.836623 4.138276 4.804077 22 C 6.631723 7.218614 1.368576 7.985682 8.492370 23 C 2.357779 2.379790 8.595311 1.383275 1.382085 24 C 7.887984 7.715244 1.466499 9.231316 9.083539 25 C 4.525742 4.135588 7.347430 5.119575 4.766204 26 C 9.090097 9.062555 2.502870 10.451018 10.430054 27 C 8.091874 7.500313 2.474429 9.379228 8.864545 28 C 10.282360 10.051921 3.768525 11.633218 11.429334 29 C 9.407734 8.663007 3.750569 10.676534 10.014233 30 C 10.429459 9.877690 4.258802 11.740384 11.245472 31 C 11.772335 11.092321 5.685474 13.067209 12.447931 32 H 2.762487 3.830821 4.305385 3.980706 4.797044 33 H 4.117810 4.453458 3.631023 5.440120 5.704011 34 H 2.948165 4.200769 4.651182 4.234479 5.202723 35 H 4.557815 3.782435 4.045008 5.573048 4.940571 36 H 3.381303 2.936633 5.318384 4.156250 3.786658 37 H 4.560108 4.568718 4.300802 5.513608 5.517171 38 H 3.949302 2.842509 4.895526 4.994754 4.151069 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637945 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391503 1.079592 42 H 3.353270 4.695457 7.065872 4.017499 5.210537 43 H 7.544069 8.250247 2.210291 8.889711 9.512424 44 H 5.393275 4.648545 8.085359 5.858472 5.160744 45 H 9.206284 9.448620 2.733142 10.574193 10.794258 46 H 7.338326 6.552748 2.660252 8.577050 7.901310 47 H 11.206774 11.074438 4.640916 12.568378 12.452182 48 H 9.750337 8.750773 4.615147 10.960711 10.063738 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761450 8.801034 0.000000 24 C 7.896393 2.531834 9.738132 0.000000 25 C 2.087146 7.657201 5.202289 8.122601 0.000000 26 C 8.912051 3.017881 11.033330 1.399100 9.211225 27 C 8.141479 3.764933 9.692186 1.398722 8.031938 28 C 9.995375 4.397609 12.129749 2.417550 10.092111 29 C 9.312473 4.943824 10.918370 2.418300 9.024046 30 C 10.181104 5.202204 12.082108 2.792497 10.010474 31 C 11.436373 6.605427 13.347024 4.219188 11.123791 32 H 4.767352 4.221319 4.829447 5.677519 5.908324 33 H 3.238321 3.780980 6.088320 4.662048 3.880039 34 H 2.642335 4.406317 5.187480 5.937512 4.126717 35 H 6.316100 4.846441 5.701651 4.826098 6.494163 36 H 5.972469 5.788610 4.296704 6.344171 6.424790 37 H 6.863823 4.692748 5.909587 5.329509 7.510078 38 H 3.744424 5.590434 5.040335 5.599565 3.221472 39 H 4.668078 7.182957 3.362986 7.318939 4.213316 40 H 4.589979 8.502923 2.156410 9.959654 5.817685 41 H 5.635165 9.353993 2.137023 9.740789 5.274020 42 H 1.077115 6.822362 4.895909 8.238472 3.143558 43 H 7.510345 1.076282 9.768393 2.937898 8.441044 44 H 3.128021 8.504418 5.727335 8.732614 1.077061 45 H 9.000562 2.719320 11.276719 2.156613 9.517965 46 H 7.565171 4.027252 8.792122 2.139464 7.353675 47 H 10.826348 5.055486 13.115518 3.397027 10.980808 48 H 9.686258 5.882191 11.069587 3.398077 9.185467 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381130 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708969 2.447012 2.446711 1.426692 32 H 6.798949 6.118260 8.060074 7.492661 8.367446 33 H 5.702890 5.016027 6.812678 6.247234 7.051846 34 H 6.926196 6.456158 8.163866 7.768160 8.539964 35 H 6.178225 4.575604 7.103715 5.757290 6.927353 36 H 7.653990 6.268860 8.694859 7.498365 8.630575 37 H 6.517112 5.458940 7.590489 6.699563 7.673572 38 H 6.893240 5.304862 7.759309 6.383227 7.540505 39 H 8.694849 6.926424 9.576412 7.997093 9.269956 40 H 11.122612 10.213006 12.353199 11.537607 12.547785 41 H 11.112821 9.388752 12.037315 10.458719 11.743640 42 H 9.189159 8.637574 10.351363 9.863651 10.662746 43 H 2.908292 4.307746 4.241280 5.305488 5.281415 44 H 9.824044 8.502504 10.603600 9.386941 10.406281 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370109 3.318769 0.000000 34 H 9.909953 2.561312 1.772637 0.000000 35 H 8.162802 3.051400 4.246004 4.686546 0.000000 36 H 9.899760 2.502489 4.719845 4.512910 1.770738 37 H 8.970900 2.478186 4.894801 4.821657 1.768292 38 H 8.713359 4.021779 2.544925 3.482245 3.454400 39 H 10.416456 4.278493 4.487974 4.651814 3.448748 40 H 13.901049 4.516155 6.118425 4.701618 6.456076 41 H 12.881612 5.766054 6.551631 6.204169 5.486918 42 H 11.963993 4.685925 3.630333 2.540552 6.708135 43 H 6.614330 5.154683 4.596267 5.166210 5.904573 44 H 11.432344 6.842595 4.767224 5.174695 7.102944 45 H 4.570286 6.834522 5.859014 6.894127 6.664550 46 H 4.584599 5.546141 4.578323 5.999141 3.685750 47 H 2.667719 8.937570 7.673787 8.976745 8.131219 48 H 2.667347 8.015248 6.766769 8.330661 5.952929 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935341 4.792709 0.000000 39 H 3.061689 4.609036 2.381086 0.000000 40 H 4.977742 6.181758 5.966485 4.938706 0.000000 41 H 4.436602 6.201630 4.705812 2.493312 4.286128 42 H 6.206956 6.988945 4.556939 5.337566 4.233852 43 H 6.830304 5.665772 6.565520 8.234417 9.341151 44 H 7.102109 8.264601 3.738353 4.569109 6.585310 45 H 7.989526 6.769624 7.381994 9.192511 11.158741 46 H 5.410890 4.803219 4.449691 5.924739 9.460678 47 H 9.690117 8.521475 8.767015 10.624909 13.251731 48 H 7.718278 7.075768 6.508707 7.981312 11.877476 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392872 7.468857 0.000000 44 H 5.468298 4.156283 9.291941 0.000000 45 H 11.550394 9.158394 2.244363 10.207895 0.000000 46 H 8.378420 8.120460 4.776497 7.796874 4.282069 47 H 13.082084 11.137509 4.688862 11.499882 2.448300 48 H 10.402216 10.322462 6.323702 9.440347 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900742 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4070369965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3672207908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3475. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3475. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000443 -0.000003274 -0.000001996 2 9 0.000000404 -0.000003375 -0.000000734 3 9 0.000000116 0.000000013 -0.000000542 4 8 -0.000000264 0.000001419 0.000000538 5 7 -0.000000587 -0.000001767 0.000002893 6 7 -0.000000052 0.000000070 -0.000001125 7 7 -0.000000655 -0.000000118 0.000003994 8 7 -0.000000953 -0.000002029 0.000005218 9 7 -0.000000439 0.000004814 0.000000379 10 6 -0.000000024 -0.000000361 0.000000150 11 6 0.000000519 -0.000000580 -0.000001661 12 6 -0.000000128 -0.000001741 0.000001380 13 6 0.000000007 -0.000000211 -0.000000117 14 6 0.000000593 0.000000963 -0.000003099 15 6 0.000000726 -0.000000940 -0.000002098 16 6 0.000000312 -0.000001720 -0.000000672 17 6 -0.000000249 0.000001403 0.000000033 18 6 0.000000344 -0.000000634 -0.000001499 19 6 0.000000148 -0.000001715 -0.000000735 20 6 0.000000007 0.000001505 0.000000066 21 6 -0.000000520 -0.000003033 0.000003643 22 6 0.000000604 -0.000002534 -0.000001564 23 6 0.000000118 -0.000000051 -0.000000406 24 6 0.000000253 0.000000487 -0.000000941 25 6 -0.000001162 -0.000000757 0.000005108 26 6 0.000000321 -0.000000163 -0.000001046 27 6 -0.000000073 0.000002360 -0.000000742 28 6 -0.000000011 0.000000872 -0.000000510 29 6 -0.000000184 0.000003420 -0.000000170 30 6 -0.000000113 0.000002775 -0.000000411 31 6 -0.000000252 0.000003892 0.000000080 32 1 0.000000594 -0.000001789 -0.000002398 33 1 -0.000000316 -0.000001594 0.000001625 34 1 0.000000053 -0.000003169 0.000000718 35 1 0.000000395 0.000002199 -0.000002608 36 1 0.000000638 0.000001321 -0.000003154 37 1 0.000000916 0.000000757 -0.000004456 38 1 -0.000000443 0.000001434 0.000001944 39 1 -0.000000265 0.000002607 0.000000536 40 1 0.000000448 -0.000002927 -0.000000960 41 1 -0.000000292 0.000002759 0.000000243 42 1 -0.000000449 -0.000004161 0.000003070 43 1 0.000000687 -0.000003371 -0.000001633 44 1 -0.000001370 0.000000449 0.000006204 45 1 0.000000390 -0.000001601 -0.000001337 46 1 -0.000000031 0.000002856 -0.000000531 47 1 0.000000149 0.000000380 -0.000000709 48 1 -0.000000352 0.000004861 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000355 RMS 0.000000049 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 24 DE= -1.05D-11 DEPred=-2.01D-11 R= 5.21D-01 Trust test= 5.21D-01 RLast= 7.22D-05 DXMaxT set to 2.52D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00099 0.00247 0.00329 0.00423 0.00620 Eigenvalues --- 0.00812 0.00995 0.01343 0.01378 0.01605 Eigenvalues --- 0.01737 0.01859 0.01916 0.02110 0.02121 Eigenvalues --- 0.02180 0.02187 0.02198 0.02224 0.02228 Eigenvalues --- 0.02234 0.02242 0.02256 0.02261 0.02284 Eigenvalues --- 0.02294 0.02315 0.02320 0.02332 0.02419 Eigenvalues --- 0.02501 0.02522 0.02539 0.03223 0.04003 Eigenvalues --- 0.04536 0.04942 0.05155 0.05220 0.05549 Eigenvalues --- 0.05672 0.05752 0.06012 0.06305 0.06360 Eigenvalues --- 0.07463 0.08042 0.08365 0.09306 0.12737 Eigenvalues --- 0.15078 0.15435 0.15700 0.15977 0.15987 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16010 Eigenvalues --- 0.16023 0.16061 0.16083 0.16619 0.17042 Eigenvalues --- 0.17976 0.19419 0.20176 0.21915 0.22165 Eigenvalues --- 0.22761 0.22853 0.23067 0.23925 0.24015 Eigenvalues --- 0.24422 0.24565 0.24716 0.24966 0.25070 Eigenvalues --- 0.25145 0.25631 0.25887 0.27024 0.27781 Eigenvalues --- 0.28123 0.29350 0.29735 0.30086 0.31282 Eigenvalues --- 0.32352 0.33258 0.33720 0.34594 0.34971 Eigenvalues --- 0.34982 0.35035 0.35277 0.35382 0.35853 Eigenvalues --- 0.35934 0.35938 0.35979 0.36024 0.36070 Eigenvalues --- 0.36157 0.36303 0.36406 0.36522 0.36726 Eigenvalues --- 0.37925 0.41284 0.41573 0.42218 0.42920 Eigenvalues --- 0.43514 0.45080 0.45609 0.46244 0.46787 Eigenvalues --- 0.47224 0.47374 0.47992 0.48090 0.48238 Eigenvalues --- 0.48499 0.49817 0.50599 0.51223 0.52528 Eigenvalues --- 0.53506 0.53785 0.55594 0.57507 0.61143 Eigenvalues --- 0.65445 0.66645 1.28472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.06614361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58524 0.41476 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 -0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 -0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 0.00000 2.53266 R5 2.65775 0.00000 -0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17922 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 -0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 -0.00000 0.00000 0.00000 2.12573 A51 2.06683 0.00000 -0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 -0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 -0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 -0.00000 0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 -0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 0.00000 3.13792 D5 -2.88954 0.00000 -0.00000 0.00000 0.00000 -2.88954 D6 -0.81258 -0.00000 -0.00000 0.00000 0.00000 -0.81258 D7 1.30986 0.00000 -0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01143 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06433 -0.00000 0.00000 -0.00000 -0.00000 1.06433 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13147 D13 1.97097 -0.00000 0.00000 -0.00000 0.00000 1.97097 D14 -2.23646 0.00000 0.00000 -0.00000 0.00000 -2.23646 D15 -0.16931 0.00000 0.00000 -0.00000 0.00000 -0.16931 D16 -0.02084 -0.00000 -0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 -0.00000 -0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00811 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 -0.00000 0.00000 0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 0.00000 0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94953 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 -0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 -0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 -0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97294 -0.00000 0.00000 -0.00000 -0.00000 -0.97294 D56 -3.06700 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D59 1.04741 0.00000 0.00000 -0.00000 -0.00000 1.04741 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02361 -0.00000 0.00000 -0.00000 -0.00000 -1.02361 D63 1.84483 -0.00000 -0.00000 0.00000 -0.00000 1.84483 D64 -1.29073 -0.00000 -0.00000 0.00000 -0.00000 -1.29073 D65 -2.27492 -0.00000 -0.00000 0.00000 -0.00000 -2.27492 D66 0.87271 -0.00000 -0.00000 0.00000 -0.00000 0.87271 D67 -0.18637 -0.00000 -0.00000 0.00000 -0.00000 -0.18638 D68 2.96125 -0.00000 -0.00000 0.00000 -0.00000 2.96125 D69 0.00562 -0.00000 -0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 -0.00000 -0.00000 -0.00000 3.13577 D78 -0.00300 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13991 D88 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D89 -3.07001 -0.00000 -0.00001 -0.00000 -0.00001 -3.07002 D90 0.07129 -0.00000 -0.00001 0.00000 -0.00001 0.07127 D91 0.07358 -0.00000 -0.00001 -0.00000 -0.00001 0.07357 D92 -3.06831 -0.00000 -0.00001 -0.00000 -0.00001 -3.06832 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 0.00000 -0.00000 0.00740 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 -0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 -0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-6.878432D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564439 2.599779 2 9 0 -3.557541 -0.955185 1.729972 3 9 0 -6.923256 -0.957182 -1.512635 4 8 0 -0.782796 0.323008 -1.210291 5 7 0 -2.190470 1.985943 0.815530 6 7 0 1.565187 -1.041343 0.233709 7 7 0 -1.982640 2.729244 -0.292334 8 7 0 -3.806285 3.454641 0.810992 9 7 0 8.666998 0.761055 -1.745549 10 6 0 -1.503976 -0.181573 -0.113333 11 6 0 -0.863020 -1.542985 0.272751 12 6 0 -1.380913 0.814007 1.059670 13 6 0 -2.968598 -0.394085 -0.487067 14 6 0 -0.774504 -2.470720 -0.935636 15 6 0 0.493435 -1.360968 0.887048 16 6 0 -3.929606 -0.773099 0.443010 17 6 0 -3.407209 -0.213352 -1.795956 18 6 0 2.658348 -0.932585 1.061962 19 6 0 -5.260547 -0.969030 0.133879 20 6 0 -4.733952 -0.399457 -2.159450 21 6 0 -3.286265 2.421633 1.449540 22 6 0 2.399021 -1.179767 2.382814 23 6 0 -5.637145 -0.774503 -1.182853 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976682 3.597023 -0.247162 26 6 0 5.120964 -0.528736 1.253750 27 6 0 4.036975 -0.265422 -0.881509 28 6 0 6.333024 -0.185316 0.687631 29 6 0 5.244338 0.078620 -1.459325 30 6 0 6.401070 0.120853 -0.675766 31 6 0 7.651083 0.474207 -1.265730 32 1 0 -1.516355 -1.984672 1.025797 33 1 0 -0.338582 1.115785 1.145167 34 1 0 -1.705193 0.377045 1.998913 35 1 0 -0.101480 -2.047696 -1.677016 36 1 0 -1.756169 -2.607087 -1.386160 37 1 0 -0.393841 -3.444395 -0.632691 38 1 0 -1.026784 1.259130 -1.300740 39 1 0 -2.679455 0.074508 -2.539660 40 1 0 -5.971759 -1.258701 0.891681 41 1 0 -5.066923 -0.258378 -3.176675 42 1 0 -3.653696 1.967998 2.354739 43 1 0 3.073732 -1.158494 3.221083 44 1 0 -3.098690 4.356350 -1.001215 45 1 0 5.086043 -0.768886 2.306776 46 1 0 3.137220 -0.299675 -1.477143 47 1 0 7.227846 -0.154843 1.291983 48 1 0 5.298189 0.315264 -2.512069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433318 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518680 4.240063 6.279773 0.000000 5 N 4.941232 3.369766 6.040001 2.975039 0.000000 6 N 2.557699 5.337468 8.666630 3.075649 4.858800 7 N 5.852296 4.488324 6.283992 2.841169 1.350205 8 N 7.008614 4.511426 5.880385 4.799396 2.183564 9 N 9.328493 12.824355 15.686383 9.475072 11.222482 10 C 3.786671 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543404 2.883930 6.361716 2.398238 1.445138 13 C 4.970095 2.361557 4.124099 2.411432 2.822548 14 C 3.954060 4.140967 6.358528 2.807208 4.993335 15 C 1.743271 4.157594 7.805692 2.977141 4.290720 16 C 5.210161 1.351983 3.580555 3.719849 3.282633 17 C 6.197011 3.606256 3.605016 2.741939 3.624530 18 C 2.533473 6.251721 9.921506 4.310582 5.664765 19 C 6.520912 2.334081 2.340032 4.850404 4.315309 20 C 7.351536 4.101266 2.349995 4.127287 4.583661 21 C 5.785904 3.399284 5.780881 4.212634 1.338865 22 C 1.710317 5.996438 10.105885 5.029184 5.791505 23 C 7.462297 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626050 11.066765 5.110335 6.666034 25 C 6.972044 4.996904 6.157732 4.057084 2.083992 26 C 4.692397 8.702016 12.365261 6.453785 7.744205 27 C 4.963131 8.060538 11.000160 4.866676 6.835909 28 C 6.063433 9.975091 13.459789 7.382100 8.796629 29 C 6.277311 9.418781 12.211719 6.037225 8.005574 30 C 6.748423 10.301425 13.394035 7.206560 8.917235 31 C 8.171208 11.689767 14.646543 8.435417 10.172176 32 H 2.788453 2.392100 6.060854 3.295995 4.032918 33 H 3.236873 3.872029 7.397232 2.524680 2.072517 34 H 3.184685 2.297468 6.429566 3.339570 2.055344 35 H 4.386790 4.974485 6.910345 2.510430 5.181400 36 H 4.820707 3.960303 5.425585 3.092546 5.111945 37 H 3.909468 4.667691 7.042286 3.831218 5.900321 38 H 5.131458 4.526935 6.302803 0.971615 2.522107 39 H 6.390506 4.478958 4.486537 2.329440 3.892300 40 H 6.938939 2.573578 2.603267 5.817683 4.983138 41 H 8.298887 5.180633 2.589079 4.749571 5.408204 42 H 5.648160 2.990748 5.848357 4.863898 2.123798 43 H 2.442509 6.799891 11.062928 6.058443 6.586804 44 H 7.925275 5.990186 6.566771 4.655634 3.121579 45 H 4.421378 8.664811 12.603437 6.928583 7.922155 46 H 4.892389 7.452188 10.082002 3.978124 6.234155 47 H 6.760358 10.823906 14.448644 8.405956 9.670297 48 H 7.097905 9.901156 12.328086 6.218767 8.363259 6 7 8 9 10 6 N 0.000000 7 N 5.203953 0.000000 8 N 7.028502 2.251491 0.000000 9 N 7.589586 10.927049 13.014381 0.000000 10 C 3.206151 2.955337 4.401938 10.344148 0.000000 11 C 2.479790 4.452506 5.824841 10.010164 1.553489 12 C 3.578273 2.420356 3.594054 10.432285 1.543457 13 C 4.636126 3.281039 4.147212 11.760324 1.526419 14 C 2.980711 5.377086 6.881301 10.012107 2.539391 15 C 1.295247 4.924604 6.456274 8.845376 2.526141 16 C 5.505317 4.074042 4.245516 12.877029 2.557949 17 C 5.434136 3.598492 4.517700 12.113566 2.540576 18 C 1.375802 6.064806 7.816791 6.845028 4.389792 19 C 6.826848 4.960199 4.705553 14.159872 3.846171 20 C 6.768928 4.565590 4.953601 13.457473 3.829727 21 C 6.083341 2.197314 1.321087 12.483854 3.520768 22 C 2.309349 6.452576 7.902796 7.752271 4.739254 23 C 7.345165 5.140494 5.021267 14.397329 4.310281 24 C 2.448498 6.838579 8.750979 5.378753 5.505859 25 C 6.509551 1.320303 1.352110 12.077382 4.057655 26 C 3.734541 7.966555 9.785658 4.820136 6.773424 27 C 2.820550 6.749142 8.844216 4.820512 5.594575 28 C 4.865295 8.865961 10.773583 3.501916 7.877826 29 C 4.202003 7.785684 9.922985 3.501749 6.886155 30 C 5.056046 8.788476 10.840419 2.586257 7.930797 31 C 6.448515 9.941897 12.019445 1.159565 9.250577 32 H 3.318610 4.916899 5.905594 10.905047 2.132823 33 H 3.017995 2.715251 4.196056 9.464806 2.150606 34 H 3.977833 3.295395 3.911182 11.034075 2.194112 35 H 2.727892 5.317448 7.084594 9.207605 2.809717 36 H 4.013345 5.451987 6.765722 10.959743 2.750783 37 H 3.219177 6.383881 7.831072 10.051023 3.485418 38 H 3.790122 2.022814 4.123749 9.716756 1.926986 39 H 5.191694 3.547344 4.891004 11.394910 2.708208 40 H 7.568734 5.763564 5.187618 15.010916 4.704396 41 H 7.498576 5.172825 5.592603 13.845865 4.699421 42 H 6.386834 3.221634 2.148615 13.041035 3.915780 43 H 3.348707 7.281861 8.626946 7.722482 5.747010 44 H 7.239605 2.096557 2.144263 12.325242 4.891236 45 H 4.094907 8.304130 9.957362 5.620080 7.044872 46 H 2.438929 6.065566 8.218437 5.636988 4.838866 47 H 5.828510 9.780647 11.619457 3.483766 8.844226 48 H 4.828559 7.985298 10.187731 3.483556 7.229815 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054124 0.000000 15 C 1.500154 2.876368 3.848210 2.482215 0.000000 16 C 3.166333 3.065128 1.390048 3.838913 4.483977 17 C 3.538414 3.649102 1.392205 3.573093 4.871402 18 C 3.659982 4.400706 5.861057 4.259193 2.213810 19 C 4.436999 4.368967 2.443189 4.850106 5.816287 20 C 4.712470 4.803967 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376858 22 C 3.901949 4.473672 6.137169 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155924 6.497111 24 C 4.919832 5.544266 6.993918 5.289855 3.574053 25 C 5.581896 3.464025 3.998321 6.491617 6.157095 26 C 6.148099 6.641914 8.275843 6.581888 4.716048 27 C 5.193692 5.855497 7.017848 5.293071 4.109099 28 C 7.334742 7.787290 9.377829 7.640355 5.960095 29 C 6.552061 7.126014 8.283782 6.557426 5.490806 30 C 7.512326 8.003215 9.385704 7.633651 6.287951 31 C 8.884028 9.332733 10.683533 8.931521 7.696379 32 H 1.090418 2.802158 2.632058 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169267 2.625487 34 H 2.715769 1.085482 2.893256 4.193748 3.015112 35 H 2.153199 4.161218 3.517210 1.086993 2.720283 36 H 2.163796 4.222177 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994367 1.088450 2.727183 38 H 3.217847 2.427978 2.676906 3.756158 3.736629 39 H 3.718249 3.897210 2.125164 3.560887 4.885709 40 H 5.153941 5.039862 3.415770 5.640881 6.466005 41 H 5.587625 5.716931 3.413997 5.323680 6.974750 42 H 4.944648 2.859099 3.758279 6.230452 5.516777 43 H 4.933408 5.329758 7.130529 5.814565 3.485204 44 H 6.436098 4.443670 4.779948 7.212144 7.011178 45 H 6.334654 6.773651 8.533655 6.910534 4.843371 46 H 4.539809 5.299927 6.186289 4.506467 3.702072 47 H 8.272114 8.666219 10.353246 8.623408 6.853539 48 H 7.012047 7.590551 8.540700 6.864724 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743587 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410762 4.182227 6.836623 4.138279 4.804077 22 C 6.631722 7.218614 1.368576 7.985681 8.492370 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715247 1.466499 9.231317 9.083541 25 C 4.525745 4.135587 7.347429 5.119578 4.766204 26 C 9.090095 9.062555 2.502870 10.451017 10.430054 27 C 8.091879 7.500320 2.474429 9.379233 8.864551 28 C 10.282359 10.051922 3.768525 11.633218 11.429335 29 C 9.407739 8.663015 3.750569 10.676539 10.014240 30 C 10.429462 9.877695 4.258803 11.740387 11.245477 31 C 11.772338 11.092327 5.685475 13.067213 12.447937 32 H 2.762486 3.830821 4.305385 3.980706 4.797044 33 H 4.117810 4.453458 3.631023 5.440120 5.704011 34 H 2.948165 4.200769 4.651182 4.234479 5.202722 35 H 4.557813 3.782434 4.045011 5.573046 4.940570 36 H 3.381302 2.936636 5.318384 4.156250 3.786660 37 H 4.560109 4.568721 4.300801 5.513610 5.517174 38 H 3.949304 2.842511 4.895526 4.994756 4.151071 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637945 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353273 4.695457 7.065872 4.017502 5.210537 43 H 7.544068 8.250247 2.210291 8.889710 9.512424 44 H 5.393279 4.648545 8.085358 5.858476 5.160745 45 H 9.206279 9.448617 2.733142 10.574189 10.794256 46 H 7.338335 6.552759 2.660253 8.577058 7.901320 47 H 11.206771 11.074438 4.640916 12.568376 12.452182 48 H 9.750345 8.750783 4.615147 10.960719 10.063748 21 22 23 24 25 21 C 0.000000 22 C 6.794377 0.000000 23 C 4.761451 8.801033 0.000000 24 C 7.896394 2.531834 9.738134 0.000000 25 C 2.087146 7.657198 5.202290 8.122602 0.000000 26 C 8.912042 3.017880 11.033329 1.399100 9.211215 27 C 8.141492 3.764934 9.692192 1.398722 8.031952 28 C 9.995369 4.397609 12.129749 2.417550 10.092104 29 C 9.312485 4.943824 10.918376 2.418300 9.024060 30 C 10.181108 5.202204 12.082112 2.792497 10.010479 31 C 11.436378 6.605427 13.347029 4.219189 11.123797 32 H 4.767353 4.221319 4.829447 5.677519 5.908324 33 H 3.238320 3.780978 6.088320 4.662049 3.880038 34 H 2.642336 4.406315 5.187480 5.937513 4.126717 35 H 6.316099 4.846444 5.701650 4.826101 6.494161 36 H 5.972471 5.788610 4.296705 6.344172 6.424792 37 H 6.863824 4.692748 5.909589 5.329506 7.510078 38 H 3.744423 5.590432 5.040337 5.599566 3.221471 39 H 4.668076 7.182957 3.362986 7.318942 4.213314 40 H 4.589983 8.502921 2.156410 9.959655 5.817689 41 H 5.635164 9.353994 2.137023 9.740792 5.274020 42 H 1.077115 6.822360 4.895910 8.238473 3.143558 43 H 7.510342 1.076282 9.768392 2.937898 8.441041 44 H 3.128021 8.504415 5.727338 8.732614 1.077061 45 H 9.000545 2.719319 11.276716 2.156614 9.517946 46 H 7.565193 4.027253 8.792130 2.139464 7.353700 47 H 10.826337 5.055485 13.115517 3.397027 10.980795 48 H 9.686278 5.882191 11.069595 3.398077 9.185491 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381130 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798950 6.118261 8.060074 7.492661 8.367447 33 H 5.702883 5.016039 6.812674 6.247246 7.051850 34 H 6.926191 6.456166 8.163862 7.768168 8.539967 35 H 6.178232 4.575603 7.103721 5.757289 6.927356 36 H 7.653994 6.268859 8.694863 7.498365 8.630577 37 H 6.517116 5.458929 7.590491 6.699553 7.673569 38 H 6.893235 5.304872 7.759306 6.383238 7.540509 39 H 8.694849 6.926431 9.576414 7.997102 9.269961 40 H 11.122610 10.213010 12.353197 11.537612 12.547787 41 H 11.112822 9.388759 12.037317 10.458727 11.743646 42 H 9.189152 8.637586 10.351357 9.863663 10.662749 43 H 2.908291 4.307747 4.241279 5.305488 5.281415 44 H 9.824034 8.502518 10.603592 9.386956 10.406286 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370113 3.318769 0.000000 34 H 9.909957 2.561312 1.772637 0.000000 35 H 8.162805 3.051400 4.246003 4.686546 0.000000 36 H 9.899762 2.502488 4.719846 4.512910 1.770738 37 H 8.970896 2.478187 4.894800 4.821658 1.768292 38 H 8.713364 4.021779 2.544923 3.482244 3.454398 39 H 10.416462 4.278494 4.487973 4.651813 3.448748 40 H 13.901051 4.516154 6.118425 4.701618 6.456074 41 H 12.881618 5.766055 6.551630 6.204168 5.486917 42 H 11.963998 4.685927 3.630333 2.540553 6.708135 43 H 6.614330 5.154682 4.596265 5.166208 5.904576 44 H 11.432350 6.842596 4.767223 5.174695 7.102941 45 H 4.570286 6.834523 5.859000 6.894115 6.664559 46 H 4.584599 5.546141 4.578344 5.999156 3.685743 47 H 2.667720 8.937571 7.673778 8.976738 8.131227 48 H 2.667347 8.015248 6.766786 8.330674 5.952925 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935344 4.792708 0.000000 39 H 3.061694 4.609039 2.381087 0.000000 40 H 4.977740 6.181759 5.966487 4.938706 0.000000 41 H 4.436605 6.201633 4.705814 2.493312 4.286128 42 H 6.206958 6.988947 4.556939 5.337564 4.233856 43 H 6.830304 5.665772 6.565518 8.234417 9.341149 44 H 7.102112 8.264601 3.738352 4.569108 6.585315 45 H 7.989532 6.769633 7.381984 9.192509 11.158737 46 H 5.410886 4.803202 4.449710 5.924750 9.460685 47 H 9.690122 8.521480 8.767009 10.624909 13.251728 48 H 7.718275 7.075754 6.508724 7.981323 11.877483 41 42 43 44 45 41 H 0.000000 42 H 6.127847 0.000000 43 H 10.392872 7.468855 0.000000 44 H 5.468298 4.156283 9.291937 0.000000 45 H 11.550393 9.158378 2.244360 10.207875 0.000000 46 H 8.378429 8.120481 4.776498 7.796900 4.282069 47 H 13.082086 11.137498 4.688860 11.499868 2.448300 48 H 10.402226 10.322480 6.323702 9.440372 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900743 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068346180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670184162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 4.43D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000615 -0.000003330 -0.000001995 2 9 0.000000387 -0.000003349 -0.000000848 3 9 0.000000125 0.000000013 -0.000000530 4 8 -0.000000244 0.000001358 0.000000565 5 7 -0.000000536 -0.000001808 0.000002974 6 7 0.000000239 0.000000126 -0.000001371 7 7 -0.000000859 -0.000000288 0.000003883 8 7 -0.000001126 -0.000002297 0.000004918 9 7 -0.000000374 0.000004836 0.000000352 10 6 0.000000021 -0.000000275 0.000000047 11 6 0.000000452 -0.000000597 -0.000001760 12 6 -0.000000179 -0.000001718 0.000001339 13 6 -0.000000017 -0.000000241 -0.000000099 14 6 0.000000596 0.000000970 -0.000003118 15 6 0.000000497 -0.000000952 -0.000001822 16 6 0.000000268 -0.000001722 -0.000000551 17 6 -0.000000155 0.000001404 0.000000103 18 6 0.000000320 -0.000000723 -0.000001297 19 6 0.000000287 -0.000001702 -0.000000672 20 6 -0.000000032 0.000001516 0.000000013 21 6 -0.000000436 -0.000002836 0.000003694 22 6 0.000000523 -0.000002436 -0.000001634 23 6 0.000000029 -0.000000075 -0.000000401 24 6 0.000000203 0.000000485 -0.000000997 25 6 -0.000000999 -0.000000379 0.000005394 26 6 0.000000318 -0.000000180 -0.000001019 27 6 -0.000000021 0.000002366 -0.000000697 28 6 0.000000065 0.000000901 -0.000000676 29 6 -0.000000120 0.000003452 -0.000000152 30 6 -0.000000084 0.000002771 -0.000000369 31 6 -0.000000440 0.000003840 0.000000164 32 1 0.000000621 -0.000001802 -0.000002385 33 1 -0.000000255 -0.000001624 0.000001650 34 1 0.000000047 -0.000003180 0.000000747 35 1 0.000000409 0.000002209 -0.000002603 36 1 0.000000614 0.000001331 -0.000003165 37 1 0.000000917 0.000000737 -0.000004431 38 1 -0.000000488 0.000001419 0.000001954 39 1 -0.000000260 0.000002609 0.000000502 40 1 0.000000420 -0.000002922 -0.000000995 41 1 -0.000000270 0.000002759 0.000000232 42 1 -0.000000413 -0.000004184 0.000003080 43 1 0.000000613 -0.000003387 -0.000001700 44 1 -0.000001373 0.000000421 0.000006200 45 1 0.000000391 -0.000001616 -0.000001341 46 1 -0.000000068 0.000002868 -0.000000536 47 1 0.000000124 0.000000359 -0.000000724 48 1 -0.000000355 0.000004872 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000025 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 25 DE= -4.32D-11 DEPred=-6.88D-12 R= 6.28D+00 Trust test= 6.28D+00 RLast= 3.14D-05 DXMaxT set to 2.52D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00095 0.00260 0.00350 0.00418 0.00623 Eigenvalues --- 0.00807 0.00995 0.01325 0.01384 0.01606 Eigenvalues --- 0.01735 0.01859 0.01918 0.02111 0.02121 Eigenvalues --- 0.02180 0.02187 0.02201 0.02223 0.02228 Eigenvalues --- 0.02233 0.02241 0.02256 0.02261 0.02284 Eigenvalues --- 0.02294 0.02315 0.02320 0.02332 0.02430 Eigenvalues --- 0.02504 0.02525 0.02540 0.03226 0.03995 Eigenvalues --- 0.04601 0.04945 0.05123 0.05188 0.05553 Eigenvalues --- 0.05670 0.05751 0.06023 0.06312 0.06361 Eigenvalues --- 0.07488 0.08049 0.08396 0.09302 0.12779 Eigenvalues --- 0.15096 0.15421 0.15666 0.15975 0.15987 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16011 Eigenvalues --- 0.16025 0.16062 0.16077 0.16668 0.17056 Eigenvalues --- 0.17887 0.19408 0.20063 0.21902 0.22162 Eigenvalues --- 0.22670 0.22836 0.23089 0.23928 0.24025 Eigenvalues --- 0.24412 0.24521 0.24719 0.24970 0.25070 Eigenvalues --- 0.25158 0.25648 0.25882 0.26943 0.27762 Eigenvalues --- 0.28073 0.29317 0.29552 0.30185 0.31154 Eigenvalues --- 0.32227 0.33315 0.33708 0.34609 0.34968 Eigenvalues --- 0.34982 0.35040 0.35244 0.35380 0.35862 Eigenvalues --- 0.35934 0.35939 0.35977 0.36024 0.36069 Eigenvalues --- 0.36159 0.36310 0.36411 0.36497 0.36728 Eigenvalues --- 0.38041 0.41422 0.41577 0.42229 0.42916 Eigenvalues --- 0.43509 0.45086 0.45470 0.46249 0.46822 Eigenvalues --- 0.47222 0.47372 0.48032 0.48099 0.48245 Eigenvalues --- 0.48519 0.49815 0.50707 0.51432 0.52510 Eigenvalues --- 0.53572 0.53786 0.55577 0.57455 0.60955 Eigenvalues --- 0.65363 0.66577 1.28482 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.11351559D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.48687141D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88954 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81258 0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06433 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13147 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23646 D15 -0.16931 0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00811 0.00000 0.00000 0.00001 0.00001 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97294 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D59 1.04741 -0.00000 0.00000 -0.00000 -0.00000 1.04741 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02361 -0.00000 0.00000 -0.00000 -0.00000 -1.02361 D63 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 D64 -1.29073 -0.00000 0.00000 -0.00000 -0.00000 -1.29074 D65 -2.27492 0.00000 0.00000 -0.00000 -0.00000 -2.27492 D66 0.87271 -0.00000 0.00000 -0.00000 -0.00000 0.87270 D67 -0.18638 0.00000 0.00000 -0.00000 -0.00000 -0.18638 D68 2.96125 -0.00000 0.00000 -0.00000 -0.00000 2.96125 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13577 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07002 0.00000 0.00000 0.00001 0.00001 -3.07001 D90 0.07127 0.00000 0.00000 0.00001 0.00001 0.07129 D91 0.07357 0.00000 0.00000 0.00001 0.00001 0.07358 D92 -3.06832 0.00000 0.00000 0.00001 0.00001 -3.06831 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.072691D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564433 2.599783 2 9 0 -3.557542 -0.955187 1.729972 3 9 0 -6.923253 -0.957186 -1.512641 4 8 0 -0.782794 0.323009 -1.210288 5 7 0 -2.190473 1.985945 0.815531 6 7 0 1.565188 -1.041342 0.233712 7 7 0 -1.982637 2.729247 -0.292332 8 7 0 -3.806292 3.454637 0.810982 9 7 0 8.666997 0.761051 -1.745555 10 6 0 -1.503976 -0.181572 -0.113330 11 6 0 -0.863020 -1.542983 0.272756 12 6 0 -1.380915 0.814008 1.059672 13 6 0 -2.968597 -0.394086 -0.487066 14 6 0 -0.774503 -2.470719 -0.935631 15 6 0 0.493436 -1.360965 0.887051 16 6 0 -3.929606 -0.773101 0.443010 17 6 0 -3.407207 -0.213352 -1.795956 18 6 0 2.658349 -0.932583 1.061963 19 6 0 -5.260547 -0.969034 0.133876 20 6 0 -4.733949 -0.399458 -2.159452 21 6 0 -3.286273 2.421631 1.449533 22 6 0 2.399022 -1.179762 2.382817 23 6 0 -5.637143 -0.774505 -1.182856 24 6 0 3.955750 -0.572924 0.480573 25 6 0 -2.976680 3.597026 -0.247163 26 6 0 5.120968 -0.528747 1.253747 27 6 0 4.036972 -0.265411 -0.881507 28 6 0 6.333028 -0.185329 0.687626 29 6 0 5.244335 0.078629 -1.459324 30 6 0 6.401069 0.120851 -0.675770 31 6 0 7.651083 0.474204 -1.265735 32 1 0 -1.516354 -1.984669 1.025802 33 1 0 -0.338585 1.115787 1.145172 34 1 0 -1.705198 0.377047 1.998915 35 1 0 -0.101482 -2.047695 -1.677012 36 1 0 -1.756169 -2.607089 -1.386152 37 1 0 -0.393838 -3.444393 -0.632685 38 1 0 -1.026781 1.259132 -1.300736 39 1 0 -2.679452 0.074510 -2.539659 40 1 0 -5.971759 -1.258705 0.891677 41 1 0 -5.066919 -0.258379 -3.176677 42 1 0 -3.653710 1.967993 2.354729 43 1 0 3.073734 -1.158486 3.221086 44 1 0 -3.098685 4.356353 -1.001216 45 1 0 5.086050 -0.768908 2.306770 46 1 0 3.137215 -0.299656 -1.477138 47 1 0 7.227851 -0.154865 1.291974 48 1 0 5.298183 0.315281 -2.512067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518679 4.240063 6.279773 0.000000 5 N 4.941233 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075648 4.858803 7 N 5.852295 4.488328 6.283998 2.841170 1.350205 8 N 7.008617 4.511426 5.880379 4.799392 2.183564 9 N 9.328493 12.824357 15.686379 9.475070 11.222485 10 C 3.786671 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344859 2.384907 3.809208 12 C 3.543404 2.883931 6.361716 2.398238 1.445138 13 C 4.970096 2.361557 4.124099 2.411432 2.822548 14 C 3.954060 4.140964 6.358526 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290721 16 C 5.210164 1.351983 3.580555 3.719849 3.282634 17 C 6.197012 3.606256 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921506 4.310580 5.664769 19 C 6.520915 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785908 3.399284 5.780874 4.212632 1.338865 22 C 1.710317 5.996441 10.105887 5.029182 5.791506 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066764 5.110334 6.666038 25 C 6.972044 4.996909 6.157736 4.057084 2.083992 26 C 4.692397 8.702022 12.365262 6.453787 7.744215 27 C 4.963131 8.060538 11.000156 4.866671 6.835906 28 C 6.063433 9.975096 13.459789 7.382100 8.796638 29 C 6.277311 9.418780 12.211714 6.037220 8.005572 30 C 6.748423 10.301427 13.394032 7.206558 8.917239 31 C 8.171207 11.689769 14.646539 8.435414 10.172179 32 H 2.788453 2.392099 6.060856 3.295996 4.032917 33 H 3.236872 3.872029 7.397232 2.524680 2.072517 34 H 3.184688 2.297468 6.429565 3.339570 2.055344 35 H 4.386792 4.974481 6.910340 2.510429 5.181399 36 H 4.820706 3.960297 5.425582 3.092549 5.111945 37 H 3.909468 4.667689 7.042286 3.831218 5.900321 38 H 5.131455 4.526936 6.302805 0.971615 2.522106 39 H 6.390507 4.478958 4.486537 2.329439 3.892297 40 H 6.938942 2.573578 2.603267 5.817682 4.983139 41 H 8.298888 5.180633 2.589078 4.749571 5.408203 42 H 5.648166 2.990744 5.848344 4.863894 2.123798 43 H 2.442509 6.799895 11.062931 6.058441 6.586805 44 H 7.925274 5.990191 6.566778 4.655634 3.121579 45 H 4.421379 8.664819 12.603440 6.928586 7.922170 46 H 4.892388 7.452184 10.081995 3.978115 6.234145 47 H 6.760358 10.823912 14.448645 8.405958 9.670310 48 H 7.097904 9.901154 12.328079 6.218760 8.363252 6 7 8 9 10 6 N 0.000000 7 N 5.203953 0.000000 8 N 7.028504 2.251491 0.000000 9 N 7.589586 10.927047 13.014386 0.000000 10 C 3.206152 2.955339 4.401935 10.344148 0.000000 11 C 2.479790 4.452507 5.824839 10.010163 1.553489 12 C 3.578276 2.420356 3.594054 10.432289 1.543457 13 C 4.636126 3.281043 4.147208 11.760322 1.526419 14 C 2.980710 5.377088 6.881297 10.012105 2.539390 15 C 1.295247 4.924603 6.456274 8.845376 2.526141 16 C 5.505318 4.074047 4.245513 12.877028 2.557949 17 C 5.434135 3.598496 4.517692 12.113562 2.540576 18 C 1.375802 6.064806 7.816795 6.845028 4.389793 19 C 6.826848 4.960204 4.705549 14.159871 3.846171 20 C 6.768927 4.565594 4.953592 13.457468 3.829727 21 C 6.083344 2.197314 1.321087 12.483860 3.520765 22 C 2.309349 6.452574 7.902800 7.752271 4.739254 23 C 7.345164 5.140499 5.021260 14.397326 4.310281 24 C 2.448498 6.838579 8.750984 5.378753 5.505860 25 C 6.509552 1.320303 1.352110 12.077382 4.057655 26 C 3.734541 7.966561 9.785671 4.820136 6.773427 27 C 2.820550 6.749134 8.844212 4.820512 5.594572 28 C 4.865295 8.865966 10.773596 3.501916 7.877828 29 C 4.202003 7.785677 9.922982 3.501749 6.886153 30 C 5.056046 8.788475 10.840424 2.586257 7.930797 31 C 6.448514 9.941896 12.019450 1.159565 9.250577 32 H 3.318610 4.916900 5.905592 10.905047 2.132824 33 H 3.017999 2.715249 4.196057 9.464811 2.150606 34 H 3.977837 3.295395 3.911182 11.034080 2.194112 35 H 2.727892 5.317449 7.084589 9.207604 2.809716 36 H 4.013345 5.451992 6.765717 10.959742 2.750784 37 H 3.219173 6.383883 7.831069 10.051018 3.485418 38 H 3.790121 2.022815 4.123746 9.716753 1.926986 39 H 5.191693 3.547345 4.890994 11.394904 2.708208 40 H 7.568734 5.763570 5.187616 15.010916 4.704396 41 H 7.498575 5.172828 5.592593 13.845858 4.699421 42 H 6.386838 3.221633 2.148615 13.041045 3.915776 43 H 3.348707 7.281858 8.626950 7.722482 5.747010 44 H 7.239604 2.096558 2.144263 12.325239 4.891237 45 H 4.094906 8.304141 9.957382 5.620080 7.044877 46 H 2.438929 6.065551 8.218425 5.636988 4.838861 47 H 5.828509 9.780656 11.619475 3.483766 8.844230 48 H 4.828559 7.985286 10.187722 3.483556 7.229811 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876369 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400709 5.861057 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850103 5.816287 20 C 4.712470 4.803967 2.431742 4.633042 6.126274 21 C 4.793237 2.523257 3.432141 5.994421 5.376859 22 C 3.901949 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544271 6.993918 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491618 6.157095 26 C 6.148099 6.641923 8.275845 6.581884 4.716047 27 C 5.193692 5.855496 7.017844 5.293072 4.109098 28 C 7.334742 7.787298 9.377830 7.640351 5.960094 29 C 6.552061 7.126013 8.283779 6.557426 5.490806 30 C 7.512325 8.003219 9.385703 7.633650 6.287951 31 C 8.884027 9.332737 10.683531 8.931519 7.696378 32 H 1.090418 2.802158 2.632059 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169268 2.625488 34 H 2.715770 1.085482 2.893255 4.193748 3.015114 35 H 2.153199 4.161218 3.517207 1.086993 2.720284 36 H 2.163796 4.222177 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727182 38 H 3.217847 2.427977 2.676907 3.756160 3.736627 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153940 5.039862 3.415770 5.640878 6.466005 41 H 5.587626 5.716931 3.413997 5.323680 6.974750 42 H 4.944645 2.859099 3.758270 6.230446 5.516779 43 H 4.933408 5.329760 7.130530 5.814566 3.485205 44 H 6.436099 4.443670 4.779952 7.212145 7.011178 45 H 6.334653 6.773663 8.533659 6.910528 4.843370 46 H 4.539809 5.299921 6.186283 4.506471 3.702072 47 H 8.272114 8.666230 10.353249 8.623403 6.853539 48 H 7.012047 7.590547 8.540695 6.864726 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410759 4.182219 6.836628 4.138275 4.804069 22 C 6.631724 7.218614 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083540 25 C 4.525750 4.135588 7.347430 5.119584 4.766206 26 C 9.090099 9.062556 2.502870 10.451019 10.430054 27 C 8.091877 7.500315 2.474429 9.379230 8.864546 28 C 10.282362 10.051921 3.768525 11.633220 11.429334 29 C 9.407737 8.663010 3.750569 10.676536 10.014234 30 C 10.429462 9.877691 4.258802 11.740386 11.245473 31 C 11.772338 11.092323 5.685474 13.067212 12.447932 32 H 2.762486 3.830823 4.305385 3.980707 4.797047 33 H 4.117811 4.453458 3.631027 5.440120 5.704010 34 H 2.948165 4.200768 4.651188 4.234479 5.202721 35 H 4.557809 3.782430 4.045012 5.573040 4.940565 36 H 3.381298 2.936638 5.318384 4.156245 3.786661 37 H 4.560108 4.568722 4.300798 5.513609 5.517175 38 H 3.949305 2.842512 4.895523 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353265 4.695446 7.065881 4.017491 5.210525 43 H 7.544070 8.250247 2.210291 8.889712 9.512424 44 H 5.393284 4.648548 8.085357 5.858483 5.160749 45 H 9.206284 9.448619 2.733142 10.574194 10.794258 46 H 7.338330 6.552751 2.660253 8.577053 7.901312 47 H 11.206776 11.074439 4.640916 12.568379 12.452182 48 H 9.750341 8.750775 4.615147 10.960714 10.063740 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761444 8.801035 0.000000 24 C 7.896400 2.531834 9.738133 0.000000 25 C 2.087146 7.657197 5.202295 8.122602 0.000000 26 C 8.912057 3.017881 11.033330 1.399100 9.211223 27 C 8.141490 3.764933 9.692188 1.398722 8.031945 28 C 9.995383 4.397609 12.129749 2.417550 10.092111 29 C 9.312485 4.943824 10.918371 2.418300 9.024053 30 C 10.181115 5.202204 12.082109 2.792497 10.010479 31 C 11.436385 6.605427 13.347025 4.219188 11.123796 32 H 4.767351 4.221319 4.829448 5.677519 5.908325 33 H 3.238322 3.780979 6.088320 4.662054 3.880037 34 H 2.642336 4.406320 5.187479 5.937519 4.126717 35 H 6.316094 4.846445 5.701644 4.826101 6.494159 36 H 5.972466 5.788610 4.296702 6.344172 6.424794 37 H 6.863822 4.692746 5.909589 5.329502 7.510078 38 H 3.744421 5.590428 5.040339 5.599563 3.221470 39 H 4.668068 7.182956 3.362987 7.318939 4.213312 40 H 4.589980 8.502924 2.156410 9.959656 5.817695 41 H 5.635155 9.353994 2.137023 9.740789 5.274021 42 H 1.077115 6.822369 4.895898 8.238483 3.143558 43 H 7.510347 1.076282 9.768394 2.937898 8.441039 44 H 3.128021 8.504412 5.727344 8.732613 1.077061 45 H 9.000565 2.719320 11.276719 2.156613 9.517960 46 H 7.565184 4.027253 8.792124 2.139464 7.353685 47 H 10.826355 5.055486 13.115518 3.397027 10.980806 48 H 9.686272 5.882191 11.069589 3.398077 9.185477 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381130 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367446 33 H 5.702894 5.016038 6.812684 6.247247 7.051856 34 H 6.926202 6.456167 8.163872 7.768170 8.539973 35 H 6.178230 4.575605 7.103719 5.757290 6.927355 36 H 7.653991 6.268861 8.694860 7.498366 8.630576 37 H 6.517107 5.458930 7.590483 6.699552 7.673564 38 H 6.893236 5.304864 7.759306 6.383230 7.540506 39 H 8.694848 6.926425 9.576412 7.997095 9.269957 40 H 11.122613 10.213007 12.353200 11.537609 12.547787 41 H 11.112821 9.388753 12.037315 10.458720 11.743641 42 H 9.189170 8.637587 10.351374 9.863665 10.662760 43 H 2.908292 4.307746 4.241279 5.305488 5.281415 44 H 9.824040 8.502508 10.603597 9.386946 10.406283 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370119 3.318768 0.000000 34 H 9.909962 2.561311 1.772637 0.000000 35 H 8.162804 3.051400 4.246005 4.686546 0.000000 36 H 9.899760 2.502487 4.719847 4.512909 1.770738 37 H 8.970891 2.478188 4.894800 4.821658 1.768292 38 H 8.713361 4.021779 2.544922 3.482243 3.454398 39 H 10.416457 4.278496 4.487972 4.651811 3.448745 40 H 13.901051 4.516154 6.118425 4.701618 6.456069 41 H 12.881612 5.766058 6.551630 6.204167 5.486913 42 H 11.964008 4.685923 3.630335 2.540553 6.708130 43 H 6.614329 5.154683 4.596265 5.166212 5.904578 44 H 11.432347 6.842597 4.767222 5.174695 7.102940 45 H 4.570286 6.834522 5.859014 6.894130 6.664555 46 H 4.584599 5.546142 4.578338 5.999153 3.685749 47 H 2.667719 8.937570 7.673791 8.976751 8.131224 48 H 2.667347 8.015248 6.766784 8.330673 5.952928 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935348 4.792709 0.000000 39 H 3.061699 4.609041 2.381088 0.000000 40 H 4.977735 6.181757 5.966488 4.938706 0.000000 41 H 4.436607 6.201635 4.705816 2.493312 4.286128 42 H 6.206950 6.988943 4.556935 5.337554 4.233846 43 H 6.830304 5.665772 6.565513 8.234415 9.341152 44 H 7.102116 8.264602 3.738352 4.569107 6.585323 45 H 7.989527 6.769622 7.381988 9.192510 11.158742 46 H 5.410890 4.803208 4.449697 5.924742 9.460680 47 H 9.690118 8.521470 8.767012 10.624908 13.251733 48 H 7.718278 7.075756 6.508713 7.981315 11.877479 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392872 7.468864 0.000000 44 H 5.468301 4.156283 9.291934 0.000000 45 H 11.550394 9.158402 2.244362 10.207887 0.000000 46 H 8.378422 8.120474 4.776497 7.796882 4.282069 47 H 13.082084 11.137520 4.688861 11.499877 2.448300 48 H 10.402217 10.322478 6.323702 9.440356 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900742 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068263741 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670101690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2568. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1532 427. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2568. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3037 371. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 2 cycles NFock= 2 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000700 -0.000003161 -0.000001982 2 9 0.000000369 -0.000003320 -0.000000902 3 9 0.000000122 0.000000011 -0.000000525 4 8 -0.000000221 0.000001398 0.000000585 5 7 -0.000000561 -0.000001801 0.000002923 6 7 0.000000428 0.000000229 -0.000001520 7 7 -0.000000574 -0.000000121 0.000004152 8 7 -0.000000685 -0.000001846 0.000005276 9 7 -0.000000428 0.000004816 0.000000384 10 6 0.000000001 -0.000000290 0.000000047 11 6 0.000000355 -0.000000580 -0.000001854 12 6 -0.000000243 -0.000001667 0.000001356 13 6 -0.000000077 -0.000000260 -0.000000081 14 6 0.000000591 0.000000949 -0.000003134 15 6 0.000000391 -0.000001149 -0.000001669 16 6 0.000000252 -0.000001758 -0.000000527 17 6 -0.000000085 0.000001410 0.000000176 18 6 0.000000286 -0.000000645 -0.000001101 19 6 0.000000379 -0.000001689 -0.000000636 20 6 -0.000000070 0.000001514 -0.000000023 21 6 -0.000000582 -0.000003081 0.000003509 22 6 0.000000530 -0.000002576 -0.000001715 23 6 -0.000000006 -0.000000073 -0.000000384 24 6 0.000000174 0.000000510 -0.000001002 25 6 -0.000001537 -0.000000827 0.000004998 26 6 0.000000273 -0.000000190 -0.000001001 27 6 -0.000000036 0.000002337 -0.000000671 28 6 0.000000066 0.000000900 -0.000000566 29 6 -0.000000246 0.000003421 -0.000000240 30 6 -0.000000159 0.000002744 -0.000000299 31 6 -0.000000165 0.000003926 0.000000024 32 1 0.000000639 -0.000001802 -0.000002375 33 1 -0.000000244 -0.000001626 0.000001653 34 1 0.000000054 -0.000003193 0.000000749 35 1 0.000000425 0.000002216 -0.000002606 36 1 0.000000615 0.000001338 -0.000003165 37 1 0.000000919 0.000000730 -0.000004419 38 1 -0.000000474 0.000001422 0.000001918 39 1 -0.000000272 0.000002600 0.000000475 40 1 0.000000408 -0.000002919 -0.000001016 41 1 -0.000000264 0.000002762 0.000000216 42 1 -0.000000404 -0.000004177 0.000003077 43 1 0.000000568 -0.000003410 -0.000001756 44 1 -0.000001348 0.000000430 0.000006214 45 1 0.000000395 -0.000001592 -0.000001353 46 1 -0.000000060 0.000002849 -0.000000543 47 1 0.000000139 0.000000385 -0.000000716 48 1 -0.000000337 0.000004858 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000049 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 26 DE= 2.91D-11 DEPred=-2.07D-12 R=-1.40D+01 Trust test=-1.40D+01 RLast= 3.11D-05 DXMaxT set to 1.26D-01 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00251 0.00351 0.00416 0.00619 Eigenvalues --- 0.00808 0.00995 0.01325 0.01381 0.01606 Eigenvalues --- 0.01722 0.01860 0.01916 0.02111 0.02121 Eigenvalues --- 0.02180 0.02187 0.02201 0.02223 0.02228 Eigenvalues --- 0.02234 0.02241 0.02256 0.02261 0.02284 Eigenvalues --- 0.02294 0.02315 0.02320 0.02332 0.02463 Eigenvalues --- 0.02512 0.02528 0.02543 0.03227 0.04003 Eigenvalues --- 0.04582 0.04946 0.05159 0.05223 0.05555 Eigenvalues --- 0.05671 0.05752 0.06020 0.06291 0.06370 Eigenvalues --- 0.07490 0.08050 0.08408 0.09310 0.12738 Eigenvalues --- 0.15035 0.15432 0.15656 0.15975 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16011 Eigenvalues --- 0.16026 0.16063 0.16074 0.16577 0.17052 Eigenvalues --- 0.17909 0.19425 0.20093 0.21896 0.22149 Eigenvalues --- 0.22716 0.22832 0.23055 0.23917 0.24000 Eigenvalues --- 0.24424 0.24542 0.24718 0.24977 0.25071 Eigenvalues --- 0.25170 0.25662 0.25877 0.27005 0.27826 Eigenvalues --- 0.28178 0.29353 0.29695 0.30229 0.31322 Eigenvalues --- 0.32245 0.33334 0.33708 0.34624 0.34968 Eigenvalues --- 0.34982 0.35039 0.35244 0.35392 0.35870 Eigenvalues --- 0.35935 0.35940 0.35978 0.36024 0.36070 Eigenvalues --- 0.36158 0.36311 0.36425 0.36516 0.36702 Eigenvalues --- 0.37980 0.41357 0.41575 0.42227 0.42918 Eigenvalues --- 0.43507 0.45103 0.45559 0.46265 0.46770 Eigenvalues --- 0.47185 0.47367 0.48044 0.48093 0.48235 Eigenvalues --- 0.48513 0.49835 0.50512 0.51264 0.52531 Eigenvalues --- 0.53564 0.53722 0.55602 0.57428 0.61167 Eigenvalues --- 0.65452 0.66434 1.28496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.97671250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.93848552D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92365 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.88953 0.00000 0.00000 0.00001 0.00001 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00001 0.00001 -0.81257 D7 1.30987 0.00000 0.00000 0.00001 0.00001 1.30988 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00000 -0.00000 -2.23647 D15 -0.16932 0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00462 -0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 -0.00000 0.00000 -0.00001 -0.00001 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00001 -0.00001 -3.13919 D24 -0.00385 0.00000 0.00000 0.00001 0.00001 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00001 0.00001 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00001 -0.00001 -0.00811 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21777 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95881 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79418 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D59 1.04741 0.00000 0.00000 -0.00000 -0.00000 1.04741 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02361 -0.00000 0.00000 -0.00000 -0.00000 -1.02361 D63 1.84483 -0.00000 0.00000 -0.00002 -0.00002 1.84481 D64 -1.29074 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00002 -0.00002 -2.27494 D66 0.87270 0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00002 -0.00002 -0.18640 D68 2.96125 0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 0.00000 -0.00010 -0.00010 -3.07011 D90 0.07129 -0.00000 0.00000 -0.00010 -0.00010 0.07119 D91 0.07358 -0.00000 0.00000 -0.00010 -0.00010 0.07347 D92 -3.06831 -0.00000 0.00000 -0.00010 -0.00010 -3.06842 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000433 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.718208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746704 -1.564429 2.599764 2 9 0 -3.557537 -0.955217 1.729963 3 9 0 -6.923259 -0.957175 -1.512638 4 8 0 -0.782802 0.323031 -1.210286 5 7 0 -2.190480 1.985937 0.815556 6 7 0 1.565191 -1.041341 0.233695 7 7 0 -1.982648 2.729253 -0.292298 8 7 0 -3.806303 3.454626 0.811029 9 7 0 8.667023 0.761009 -1.745544 10 6 0 -1.503980 -0.181566 -0.113334 11 6 0 -0.863018 -1.542980 0.272733 12 6 0 -1.380919 0.814000 1.059681 13 6 0 -2.968601 -0.394079 -0.487068 14 6 0 -0.774499 -2.470699 -0.935667 15 6 0 0.493437 -1.360965 0.887031 16 6 0 -3.929606 -0.773112 0.443005 17 6 0 -3.407216 -0.213325 -1.795953 18 6 0 2.658349 -0.932578 1.061952 19 6 0 -5.260547 -0.969044 0.133873 20 6 0 -4.733959 -0.399429 -2.159447 21 6 0 -3.286282 2.421611 1.449564 22 6 0 2.399017 -1.179757 2.382803 23 6 0 -5.637149 -0.774496 -1.182855 24 6 0 3.955754 -0.572924 0.480566 25 6 0 -2.976695 3.597027 -0.247119 26 6 0 5.120947 -0.528633 1.253770 27 6 0 4.037007 -0.265532 -0.881539 28 6 0 6.333012 -0.185225 0.687653 29 6 0 5.244374 0.078496 -1.459353 30 6 0 6.401085 0.120830 -0.675768 31 6 0 7.651103 0.474171 -1.265729 32 1 0 -1.516349 -1.984680 1.025774 33 1 0 -0.338589 1.115781 1.145181 34 1 0 -1.705197 0.377026 1.998920 35 1 0 -0.101481 -2.047662 -1.677043 36 1 0 -1.756166 -2.607067 -1.386188 37 1 0 -0.393829 -3.444376 -0.632735 38 1 0 -1.026787 1.259155 -1.300719 39 1 0 -2.679465 0.074550 -2.539654 40 1 0 -5.971755 -1.258730 0.891672 41 1 0 -5.066933 -0.258334 -3.176669 42 1 0 -3.653716 1.967962 2.354756 43 1 0 3.073725 -1.158487 3.221075 44 1 0 -3.098703 4.356363 -1.001162 45 1 0 5.086007 -0.768688 2.306817 46 1 0 3.137269 -0.299862 -1.477194 47 1 0 7.227816 -0.154672 1.292027 48 1 0 5.298245 0.315052 -2.512116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433304 0.000000 3 F 8.724044 4.673601 0.000000 4 O 4.518669 4.240063 6.279774 0.000000 5 N 4.941209 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337470 8.666635 3.075657 4.858811 7 N 5.852272 4.488333 6.283997 2.841169 1.350205 8 N 7.008592 4.511434 5.880377 4.799391 2.183564 9 N 9.328495 12.824369 15.686405 9.475100 11.222524 10 C 3.786659 2.865898 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344860 2.384906 3.809209 12 C 3.543382 2.883933 6.361715 2.398238 1.445138 13 C 4.970085 2.361556 4.124099 2.411432 2.822548 14 C 3.954068 4.140962 6.358530 2.807207 4.993334 15 C 1.743272 4.157591 7.805693 2.977141 4.290720 16 C 5.210150 1.351983 3.580556 3.719849 3.282637 17 C 6.197004 3.606256 3.605016 2.741939 3.624525 18 C 2.533473 6.251719 9.921509 4.310584 5.664767 19 C 6.520902 2.334081 2.340032 4.850404 4.315312 20 C 7.351529 4.101266 2.349995 4.127287 4.583656 21 C 5.785883 3.399289 5.780869 4.212630 1.338865 22 C 1.710316 5.996428 10.105881 5.029178 5.791490 23 C 7.462290 3.583566 1.340227 4.976947 4.846974 24 C 3.971408 7.626053 11.066772 5.110345 6.666046 25 C 6.972020 4.996914 6.157731 4.057081 2.083992 26 C 4.692396 8.702001 12.365257 6.453771 7.744163 27 C 4.963133 8.060565 11.000186 4.866728 6.835995 28 C 6.063432 9.975082 13.459789 7.382094 8.796603 29 C 6.277314 9.418808 12.211747 6.037275 8.005660 30 C 6.748424 10.301435 13.394051 7.206582 8.917267 31 C 8.171209 11.689780 14.646562 8.435442 10.172214 32 H 2.788452 2.392096 6.060856 3.295995 4.032919 33 H 3.236850 3.872031 7.397231 2.524679 2.072516 34 H 3.184663 2.297471 6.429565 3.339570 2.055345 35 H 4.386800 4.974480 6.910343 2.510427 5.181398 36 H 4.820712 3.960296 5.425587 3.092548 5.111946 37 H 3.909484 4.667687 7.042291 3.831216 5.900322 38 H 5.131439 4.526939 6.302810 0.971615 2.522105 39 H 6.390501 4.478958 4.486537 2.329440 3.892292 40 H 6.938928 2.573578 2.603267 5.817683 4.983142 41 H 8.298882 5.180633 2.589078 4.749571 5.408198 42 H 5.648142 2.990751 5.848339 4.863894 2.123798 43 H 2.442508 6.799880 11.062923 6.058436 6.586788 44 H 7.925251 5.990197 6.566774 4.655631 3.121579 45 H 4.421377 8.664780 12.603422 6.928548 7.922063 46 H 4.892394 7.452233 10.082041 3.978215 6.234299 47 H 6.760356 10.823886 14.448636 8.405937 9.670240 48 H 7.097907 9.901197 12.328126 6.218839 8.363388 6 7 8 9 10 6 N 0.000000 7 N 5.203962 0.000000 8 N 7.028512 2.251491 0.000000 9 N 7.589589 10.927094 13.014433 0.000000 10 C 3.206159 2.955338 4.401935 10.344170 0.000000 11 C 2.479791 4.452507 5.824840 10.010169 1.553489 12 C 3.578283 2.420356 3.594054 10.432317 1.543457 13 C 4.636132 3.281043 4.147208 11.760346 1.526418 14 C 2.980709 5.377086 6.881298 10.012102 2.539390 15 C 1.295247 4.924602 6.456273 8.845379 2.526141 16 C 5.505321 4.074050 4.245517 12.877047 2.557948 17 C 5.434144 3.598492 4.517687 12.113592 2.540575 18 C 1.375802 6.064805 7.816793 6.845030 4.389795 19 C 6.826851 4.960207 4.705553 14.159890 3.846171 20 C 6.768935 4.565590 4.953586 13.457498 3.829727 21 C 6.083351 2.197314 1.321087 12.483902 3.520764 22 C 2.309348 6.452559 7.902783 7.752272 4.739248 23 C 7.345170 5.140499 5.021259 14.397351 4.310281 24 C 2.448499 6.838590 8.750993 5.378754 5.505867 25 C 6.509560 1.320303 1.352110 12.077435 4.057654 26 C 3.734545 7.966506 9.785610 4.820136 6.773411 27 C 2.820549 6.749236 8.844312 4.820512 5.594616 28 C 4.865298 8.865929 10.773553 3.501916 7.877820 29 C 4.202003 7.785781 9.923086 3.501750 6.886195 30 C 5.056049 8.788509 10.840458 2.586257 7.930815 31 C 6.448517 9.941938 12.019492 1.159565 9.250598 32 H 3.318610 4.916901 5.905595 10.905048 2.132824 33 H 3.018006 2.715248 4.196057 9.464840 2.150606 34 H 3.977841 3.295395 3.911183 11.034101 2.194112 35 H 2.727893 5.317445 7.084587 9.207605 2.809716 36 H 4.013344 5.451991 6.765719 10.959742 2.750784 37 H 3.219167 6.383881 7.831070 10.051002 3.485418 38 H 3.790127 2.022813 4.123746 9.716788 1.926986 39 H 5.191704 3.547339 4.890987 11.394938 2.708208 40 H 7.568736 5.763573 5.187622 15.010932 4.704395 41 H 7.498584 5.172823 5.592585 13.845892 4.699420 42 H 6.386845 3.221634 2.148615 13.041081 3.915776 43 H 3.348706 7.281842 8.626930 7.722483 5.747002 44 H 7.239613 2.096558 2.144263 12.325298 4.891236 45 H 4.094913 8.304028 9.957256 5.620078 7.044840 46 H 2.438926 6.065729 8.218597 5.636988 4.838936 47 H 5.828513 9.780581 11.619388 3.483766 8.844209 48 H 4.828558 7.985447 10.187885 3.483557 7.229872 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890810 3.054124 0.000000 15 C 1.500154 2.876368 3.848211 2.482216 0.000000 16 C 3.166331 3.065129 1.390048 3.838911 4.483976 17 C 3.538416 3.649099 1.392205 3.573098 4.871404 18 C 3.659983 4.400707 5.861059 4.259195 2.213810 19 C 4.436998 4.368968 2.443189 4.850104 5.816286 20 C 4.712472 4.803965 2.431742 4.633047 6.126275 21 C 4.793237 2.523258 3.432139 5.994420 5.376858 22 C 3.901948 4.473660 6.137163 4.769694 2.429281 23 C 5.049914 5.066337 2.783879 5.155925 6.497111 24 C 4.919834 5.544277 6.993925 5.289855 3.574054 25 C 5.581895 3.464025 3.998321 6.491615 6.157093 26 C 6.148103 6.641882 8.275833 6.581911 4.716050 27 C 5.193694 5.855565 7.017882 5.293041 4.109099 28 C 7.334746 7.787271 9.377825 7.640372 5.960097 29 C 6.552064 7.126080 8.283817 6.557399 5.490808 30 C 7.512330 8.003240 9.385720 7.633648 6.287953 31 C 8.884032 9.332762 10.683552 8.931516 7.696381 32 H 1.090418 2.802159 2.632059 2.152628 2.108912 33 H 2.846964 1.088501 3.443962 4.169266 2.625487 34 H 2.715771 1.085482 2.893256 4.193750 3.015113 35 H 2.153199 4.161217 3.517208 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687471 3.994368 1.088450 2.727183 38 H 3.217847 2.427975 2.676911 3.756159 3.736625 39 H 3.718253 3.897207 2.125164 3.560894 4.885712 40 H 5.153939 5.039863 3.415770 5.640878 6.466003 41 H 5.587629 5.716928 3.413997 5.323687 6.974752 42 H 4.944647 2.859100 3.758269 6.230448 5.516779 43 H 4.933406 5.329745 7.130522 5.814571 3.485204 44 H 6.436098 4.443669 4.779950 7.212142 7.011176 45 H 6.334660 6.773580 8.533629 6.910577 4.843375 46 H 4.539811 5.300042 6.186346 4.506408 3.702073 47 H 8.272119 8.666178 10.353232 8.623436 6.853541 48 H 7.012049 7.590647 8.540751 6.864680 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743591 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081329 2.420966 0.000000 21 C 3.410760 4.182212 6.836626 4.138274 4.804061 22 C 6.631715 7.218610 1.368576 7.985675 8.492367 23 C 2.357779 2.379791 8.595314 1.383275 1.382085 24 C 7.887990 7.715256 1.466499 9.231322 9.083550 25 C 4.525751 4.135579 7.347429 5.119584 4.766197 26 C 9.090084 9.062549 2.502870 10.451008 10.430049 27 C 8.091908 7.500355 2.474430 9.379259 8.864582 28 C 10.282354 10.051922 3.768526 11.633214 11.429336 29 C 9.407769 8.663052 3.750570 10.676567 10.014274 30 C 10.429475 9.877714 4.258804 11.740401 11.245496 31 C 11.772354 11.092349 5.685476 13.067229 12.447959 32 H 2.762485 3.830825 4.305384 3.980706 4.797048 33 H 4.117811 4.453455 3.631025 5.440120 5.704008 34 H 2.948167 4.200767 4.651183 4.234480 5.202721 35 H 4.557808 3.782434 4.045018 5.573042 4.940570 36 H 3.381299 2.936643 5.318387 4.156248 3.786667 37 H 4.560108 4.568727 4.300799 5.513611 5.517181 38 H 3.949309 2.842516 4.895522 4.994763 4.151077 39 H 3.343298 1.079623 6.517525 3.859900 2.142466 40 H 2.146509 3.859154 8.637944 1.078885 3.402921 41 H 3.828910 2.159413 8.837448 3.391502 1.079592 42 H 3.353266 4.695440 7.065878 4.017491 5.210518 43 H 7.544059 8.250242 2.210291 8.889702 9.512419 44 H 5.393286 4.648540 8.085356 5.858485 5.160741 45 H 9.206253 9.448597 2.733143 10.574167 10.794239 46 H 7.338382 6.552814 2.660255 8.577101 7.901368 47 H 11.206756 11.074428 4.640916 12.568363 12.452174 48 H 9.750389 8.750835 4.615148 10.960760 10.063795 21 22 23 24 25 21 C 0.000000 22 C 6.794365 0.000000 23 C 4.761439 8.801029 0.000000 24 C 7.896409 2.531834 9.738140 0.000000 25 C 2.087146 7.657182 5.202290 8.122614 0.000000 26 C 8.912002 3.017878 11.033323 1.399100 9.211164 27 C 8.141580 3.764937 9.692219 1.398722 8.032052 28 C 9.995345 4.397607 12.129748 2.417551 10.092070 29 C 9.312576 4.943827 10.918406 2.418300 9.024165 30 C 10.181144 5.202205 12.082128 2.792498 10.010516 31 C 11.436421 6.605428 13.347048 4.219190 11.123843 32 H 4.767353 4.221317 4.829448 5.677519 5.908325 33 H 3.238322 3.780964 6.088319 4.662062 3.880037 34 H 2.642337 4.406303 5.187479 5.937522 4.126718 35 H 6.316092 4.846453 5.701647 4.826105 6.494154 36 H 5.972466 5.788614 4.296707 6.344174 6.424792 37 H 6.863822 4.692756 5.909593 5.329498 7.510076 38 H 3.744419 5.590417 5.040344 5.599572 3.221468 39 H 4.668060 7.182955 3.362987 7.318953 4.213301 40 H 4.589981 8.502913 2.156410 9.959658 5.817698 41 H 5.635145 9.353992 2.137023 9.740802 5.274009 42 H 1.077115 6.822352 4.895893 8.238490 3.143558 43 H 7.510328 1.076282 9.768386 2.937898 8.441022 44 H 3.128021 8.504397 5.727341 8.732626 1.077061 45 H 9.000450 2.719314 11.276697 2.156614 9.517837 46 H 7.565337 4.027259 8.792173 2.139464 7.353868 47 H 10.826278 5.055482 13.115508 3.397027 10.980722 48 H 9.686413 5.882195 11.069638 3.398078 9.185652 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421635 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447013 2.446711 1.426692 32 H 6.798953 6.118257 8.060077 7.492659 8.367448 33 H 5.702844 5.016120 6.812651 6.247322 7.051878 34 H 6.926161 6.456224 8.163844 7.768224 8.539988 35 H 6.178259 4.575576 7.103743 5.757266 6.927357 36 H 7.654016 6.268836 8.694880 7.498344 8.630577 37 H 6.517147 5.458869 7.590512 6.699497 7.673551 38 H 6.893203 5.304940 7.759285 6.383305 7.540532 39 H 8.694845 6.926470 9.576416 7.997143 9.269983 40 H 11.122599 10.213033 12.353192 11.537637 12.547798 41 H 11.112820 9.388791 12.037321 10.458762 11.743667 42 H 9.189117 8.637668 10.351337 9.863747 10.662785 43 H 2.908285 4.307751 4.241275 5.305492 5.281417 44 H 9.823979 8.502622 10.603555 9.387067 10.406325 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862375 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764176 0.000000 33 H 8.370146 3.318769 0.000000 34 H 9.909981 2.561314 1.772637 0.000000 35 H 8.162806 3.051400 4.246003 4.686547 0.000000 36 H 9.899761 2.502487 4.719846 4.512911 1.770738 37 H 8.970876 2.478188 4.894799 4.821660 1.768292 38 H 8.713392 4.021779 2.544916 3.482242 3.454396 39 H 10.416488 4.278498 4.487969 4.651811 3.448750 40 H 13.901065 4.516152 6.118426 4.701619 6.456069 41 H 12.881642 5.766060 6.551627 6.204166 5.486919 42 H 11.964040 4.685926 3.630337 2.540555 6.708130 43 H 6.614331 5.154680 4.596250 5.166194 5.904586 44 H 11.432399 6.842597 4.767221 5.174696 7.102935 45 H 4.570285 6.834531 5.858913 6.894049 6.664604 46 H 4.584599 5.546136 4.578481 5.999252 3.685681 47 H 2.667720 8.937575 7.673728 8.976699 8.131260 48 H 2.667347 8.015244 6.766897 8.330755 5.952883 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935350 4.792707 0.000000 39 H 3.061705 4.609047 2.381091 0.000000 40 H 4.977736 6.181758 5.966493 4.938706 0.000000 41 H 4.436615 6.201642 4.705820 2.493312 4.286128 42 H 6.206951 6.988946 4.556935 5.337548 4.233848 43 H 6.830308 5.665780 6.565502 8.234414 9.341139 44 H 7.102114 8.264600 3.738351 4.569096 6.585327 45 H 7.989571 6.769702 7.381918 9.192490 11.158713 46 H 5.410839 4.803096 4.449836 5.924812 9.460723 47 H 9.690150 8.521521 8.766967 10.624902 13.251714 48 H 7.718239 7.075668 6.508828 7.981382 11.877520 41 42 43 44 45 41 H 0.000000 42 H 6.127825 0.000000 43 H 10.392869 7.468845 0.000000 44 H 5.468290 4.156282 9.291917 0.000000 45 H 11.550380 9.158292 2.244346 10.207760 0.000000 46 H 8.378477 8.120612 4.776506 7.797075 4.282069 47 H 13.082081 11.137446 4.688853 11.499789 2.448298 48 H 10.402275 10.322604 6.323708 9.440546 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473661 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900755 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063783304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665621236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1296 812. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 5 cycles NFock= 5 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000550 -0.000003509 -0.000002081 2 9 0.000000411 -0.000003359 -0.000000829 3 9 0.000000239 0.000000017 -0.000000458 4 8 -0.000000146 0.000001293 0.000000579 5 7 -0.000000614 -0.000001973 0.000002704 6 7 0.000000204 -0.000000050 -0.000001377 7 7 -0.000000872 -0.000000331 0.000003772 8 7 -0.000001365 -0.000002650 0.000004637 9 7 -0.000000311 0.000004825 0.000000278 10 6 0.000000199 -0.000000182 -0.000000021 11 6 0.000000489 -0.000000651 -0.000001703 12 6 -0.000000177 -0.000001651 0.000001363 13 6 0.000000041 -0.000000183 -0.000000169 14 6 0.000000613 0.000000915 -0.000003159 15 6 0.000000500 -0.000000714 -0.000001738 16 6 0.000000090 -0.000001780 -0.000000423 17 6 -0.000000225 0.000001367 0.000000020 18 6 0.000000145 -0.000000777 -0.000001535 19 6 0.000000406 -0.000001680 -0.000000615 20 6 -0.000000100 0.000001473 0.000000094 21 6 -0.000000314 -0.000002462 0.000004151 22 6 0.000000609 -0.000002277 -0.000001503 23 6 -0.000000036 -0.000000033 -0.000000654 24 6 0.000000384 0.000000502 -0.000000897 25 6 -0.000000823 -0.000000113 0.000005656 26 6 0.000000295 -0.000000199 -0.000000967 27 6 -0.000000016 0.000002415 -0.000000835 28 6 0.000000091 0.000000870 -0.000000639 29 6 -0.000000169 0.000003465 -0.000000169 30 6 -0.000000027 0.000002767 -0.000000433 31 6 -0.000000612 0.000003843 0.000000340 32 1 0.000000579 -0.000001819 -0.000002388 33 1 -0.000000287 -0.000001613 0.000001722 34 1 0.000000028 -0.000003192 0.000000712 35 1 0.000000410 0.000002206 -0.000002596 36 1 0.000000642 0.000001349 -0.000003150 37 1 0.000000887 0.000000764 -0.000004428 38 1 -0.000000616 0.000001406 0.000001934 39 1 -0.000000265 0.000002626 0.000000530 40 1 0.000000381 -0.000002923 -0.000001003 41 1 -0.000000242 0.000002756 0.000000241 42 1 -0.000000390 -0.000004210 0.000003033 43 1 0.000000691 -0.000003413 -0.000001661 44 1 -0.000001353 0.000000392 0.000006166 45 1 0.000000371 -0.000001612 -0.000001355 46 1 -0.000000059 0.000002879 -0.000000512 47 1 0.000000130 0.000000340 -0.000000715 48 1 -0.000000368 0.000004887 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006166 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000067 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 DE= 3.32D-11 DEPred=-2.72D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 2.08D-04 DXMaxT set to 6.31D-02 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00261 0.00329 0.00369 0.00622 Eigenvalues --- 0.00814 0.00992 0.01302 0.01404 0.01606 Eigenvalues --- 0.01667 0.01860 0.01922 0.02112 0.02121 Eigenvalues --- 0.02180 0.02188 0.02200 0.02223 0.02228 Eigenvalues --- 0.02233 0.02241 0.02256 0.02261 0.02285 Eigenvalues --- 0.02294 0.02315 0.02320 0.02332 0.02481 Eigenvalues --- 0.02527 0.02539 0.02828 0.03233 0.04003 Eigenvalues --- 0.04679 0.04949 0.05175 0.05281 0.05563 Eigenvalues --- 0.05670 0.05751 0.06028 0.06357 0.06400 Eigenvalues --- 0.07507 0.08054 0.08468 0.09287 0.12825 Eigenvalues --- 0.15023 0.15369 0.15537 0.15974 0.15985 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16027 0.16066 0.16092 0.16617 0.17078 Eigenvalues --- 0.17900 0.19382 0.20300 0.21918 0.22099 Eigenvalues --- 0.22670 0.22838 0.23119 0.23930 0.24007 Eigenvalues --- 0.24407 0.24454 0.24684 0.24964 0.25075 Eigenvalues --- 0.25170 0.25612 0.25861 0.27025 0.28081 Eigenvalues --- 0.28168 0.29338 0.29622 0.30219 0.31438 Eigenvalues --- 0.32259 0.33314 0.33793 0.34629 0.34969 Eigenvalues --- 0.34983 0.35051 0.35217 0.35387 0.35891 Eigenvalues --- 0.35933 0.35943 0.35975 0.36024 0.36069 Eigenvalues --- 0.36159 0.36318 0.36420 0.36522 0.36768 Eigenvalues --- 0.38072 0.41566 0.41790 0.42275 0.42922 Eigenvalues --- 0.43515 0.45127 0.45539 0.46289 0.46742 Eigenvalues --- 0.47159 0.47360 0.48073 0.48140 0.48202 Eigenvalues --- 0.48613 0.49862 0.50682 0.51394 0.52447 Eigenvalues --- 0.53512 0.53722 0.55591 0.57452 0.61468 Eigenvalues --- 0.65571 0.66680 1.28606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-8.39778273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54502 0.45498 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92365 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 -0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 -0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 -0.00000 -0.00000 0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 -0.00000 0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13051 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 -0.00000 -0.00001 -2.88953 D6 -0.81257 0.00000 -0.00000 -0.00000 -0.00001 -0.81257 D7 1.30988 -0.00000 -0.00000 -0.00000 -0.00001 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06433 D12 3.13146 -0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 -0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 -0.00000 -0.00000 -0.00001 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00001 0.01706 D27 -3.13133 -0.00000 -0.00000 0.00000 -0.00000 -3.13134 D28 -0.00811 0.00000 0.00000 0.00000 0.00001 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 -0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 -0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 0.00000 -0.83164 D35 1.21777 -0.00000 -0.00000 0.00000 0.00000 1.21777 D36 1.16959 0.00000 -0.00000 0.00000 0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79418 -0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 -0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04741 -0.00000 0.00000 0.00000 0.00000 1.04741 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02361 0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84481 0.00000 0.00001 0.00001 0.00001 1.84482 D64 -1.29075 0.00000 0.00001 0.00000 0.00001 -1.29074 D65 -2.27494 0.00000 0.00001 0.00001 0.00001 -2.27492 D66 0.87269 -0.00000 0.00001 0.00000 0.00001 0.87270 D67 -0.18640 0.00000 0.00001 0.00001 0.00001 -0.18638 D68 2.96123 -0.00000 0.00001 0.00000 0.00001 2.96124 D69 0.00562 -0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D87 -3.13990 0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07011 0.00000 0.00004 -0.00000 0.00004 -3.07006 D90 0.07119 0.00000 0.00004 -0.00000 0.00004 0.07123 D91 0.07347 0.00000 0.00005 -0.00000 0.00005 0.07352 D92 -3.06842 0.00000 0.00005 -0.00000 0.00005 -3.06837 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13391 -0.00000 0.00000 -0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13458 D112 -0.00411 0.00000 -0.00000 0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.131212D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746706 -1.564441 2.599769 2 9 0 -3.557538 -0.955199 1.729969 3 9 0 -6.923260 -0.957178 -1.512632 4 8 0 -0.782800 0.323016 -1.210292 5 7 0 -2.190472 1.985940 0.815540 6 7 0 1.565189 -1.041343 0.233702 7 7 0 -1.982643 2.729247 -0.292321 8 7 0 -3.806288 3.454637 0.811009 9 7 0 8.667009 0.761040 -1.745542 10 6 0 -1.503978 -0.181571 -0.113336 11 6 0 -0.863020 -1.542984 0.272741 12 6 0 -1.380914 0.814003 1.059672 13 6 0 -2.968600 -0.394083 -0.487068 14 6 0 -0.774503 -2.470712 -0.935652 15 6 0 0.493435 -1.360969 0.887038 16 6 0 -3.929606 -0.773104 0.443009 17 6 0 -3.407214 -0.213341 -1.795955 18 6 0 2.658348 -0.932584 1.061956 19 6 0 -5.260548 -0.969036 0.133879 20 6 0 -4.733958 -0.399445 -2.159447 21 6 0 -3.286267 2.421626 1.449552 22 6 0 2.399018 -1.179767 2.382808 23 6 0 -5.637149 -0.774499 -1.182851 24 6 0 3.955751 -0.572924 0.480570 25 6 0 -2.976684 3.597027 -0.247142 26 6 0 5.120955 -0.528686 1.253761 27 6 0 4.036990 -0.265473 -0.881523 28 6 0 6.333017 -0.185270 0.687644 29 6 0 5.244355 0.078564 -1.459336 30 6 0 6.401076 0.120845 -0.675765 31 6 0 7.651092 0.474195 -1.265726 32 1 0 -1.516353 -1.984676 1.025785 33 1 0 -0.338583 1.115782 1.145170 34 1 0 -1.705193 0.377036 1.998913 35 1 0 -0.101482 -2.047682 -1.677030 36 1 0 -1.756169 -2.607080 -1.386173 37 1 0 -0.393836 -3.444387 -0.632712 38 1 0 -1.026787 1.259140 -1.300734 39 1 0 -2.679462 0.074526 -2.539658 40 1 0 -5.971757 -1.258712 0.891681 41 1 0 -5.066931 -0.258360 -3.176671 42 1 0 -3.653699 1.967985 2.354748 43 1 0 3.073728 -1.158497 3.221078 44 1 0 -3.098693 4.356357 -1.001192 45 1 0 5.086024 -0.768792 2.306796 46 1 0 3.137244 -0.299764 -1.477168 47 1 0 7.227830 -0.154759 1.292007 48 1 0 5.298216 0.315167 -2.512090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433310 0.000000 3 F 8.724046 4.673601 0.000000 4 O 4.518678 4.240063 6.279773 0.000000 5 N 4.941224 3.369769 6.040000 2.975038 0.000000 6 N 2.557699 5.337467 8.666633 3.075653 4.858803 7 N 5.852289 4.488328 6.283994 2.841169 1.350205 8 N 7.008606 4.511431 5.880385 4.799395 2.183564 9 N 9.328494 12.824359 15.686395 9.475085 11.222496 10 C 3.786667 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384906 3.809208 12 C 3.543397 2.883932 6.361716 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411432 2.822549 14 C 3.954062 4.140966 6.358530 2.807207 4.993334 15 C 1.743271 4.157591 7.805692 2.977142 4.290719 16 C 5.210156 1.351983 3.580555 3.719849 3.282635 17 C 6.197009 3.606256 3.605016 2.741939 3.624528 18 C 2.533473 6.251718 9.921507 4.310585 5.664765 19 C 6.520906 2.334081 2.340032 4.850404 4.315311 20 C 7.351533 4.101266 2.349995 4.127287 4.583659 21 C 5.785897 3.399289 5.780879 4.212634 1.338865 22 C 1.710317 5.996431 10.105883 5.029184 5.791499 23 C 7.462293 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626050 11.066769 5.110341 6.666037 25 C 6.972036 4.996910 6.157735 4.057084 2.083992 26 C 4.692396 8.702006 12.365259 6.453780 7.744182 27 C 4.963132 8.060549 11.000174 4.866701 6.835947 28 C 6.063432 9.975084 13.459790 7.382098 8.796612 29 C 6.277313 9.418792 12.211734 6.037249 8.005611 30 C 6.748423 10.301427 13.394044 7.206571 8.917246 31 C 8.171208 11.689770 14.646553 8.435429 10.172189 32 H 2.788452 2.392098 6.060854 3.295995 4.032918 33 H 3.236867 3.872030 7.397232 2.524680 2.072517 34 H 3.184677 2.297469 6.429565 3.339570 2.055345 35 H 4.386794 4.974483 6.910346 2.510428 5.181398 36 H 4.820707 3.960301 5.425587 3.092547 5.111946 37 H 3.909472 4.667690 7.042290 3.831216 5.900321 38 H 5.131453 4.526936 6.302805 0.971615 2.522106 39 H 6.390505 4.478958 4.486537 2.329440 3.892296 40 H 6.938932 2.573578 2.603267 5.817683 4.983140 41 H 8.298885 5.180633 2.589078 4.749571 5.408202 42 H 5.648153 2.990753 5.848353 4.863897 2.123798 43 H 2.442509 6.799884 11.062925 6.058443 6.586798 44 H 7.925268 5.990192 6.566775 4.655634 3.121579 45 H 4.421377 8.664793 12.603429 6.928568 7.922108 46 H 4.892392 7.452208 10.082023 3.978168 6.234221 47 H 6.760356 10.823893 14.448640 8.405948 9.670265 48 H 7.097906 9.901174 12.328108 6.218801 8.363316 6 7 8 9 10 6 N 0.000000 7 N 5.203956 0.000000 8 N 7.028505 2.251491 0.000000 9 N 7.589587 10.927066 13.014398 0.000000 10 C 3.206154 2.955337 4.401937 10.344157 0.000000 11 C 2.479791 4.452506 5.824841 10.010166 1.553489 12 C 3.578276 2.420356 3.594054 10.432295 1.543457 13 C 4.636129 3.281041 4.147212 11.760334 1.526419 14 C 2.980711 5.377086 6.881301 10.012106 2.539391 15 C 1.295247 4.924603 6.456273 8.845377 2.526141 16 C 5.505318 4.074045 4.245518 12.877036 2.557949 17 C 5.434140 3.598492 4.517697 12.113580 2.540576 18 C 1.375802 6.064805 7.816790 6.845029 4.389793 19 C 6.826849 4.960202 4.705555 14.159880 3.846171 20 C 6.768932 4.565590 4.953598 13.457487 3.829727 21 C 6.083343 2.197314 1.321087 12.483869 3.520768 22 C 2.309349 6.452570 7.902790 7.752271 4.739252 23 C 7.345168 5.140496 5.021266 14.397341 4.310281 24 C 2.448499 6.838583 8.750982 5.378753 5.505862 25 C 6.509554 1.320303 1.352110 12.077401 4.057655 26 C 3.734543 7.966530 9.785630 4.820136 6.773417 27 C 2.820550 6.749184 8.844258 4.820512 5.594594 28 C 4.865297 8.865943 10.773563 3.501916 7.877822 29 C 4.202004 7.785727 9.923028 3.501749 6.886174 30 C 5.056048 8.788488 10.840431 2.586257 7.930805 31 C 6.448516 9.941912 12.019460 1.159565 9.250586 32 H 3.318610 4.916899 5.905595 10.905048 2.132824 33 H 3.017997 2.715250 4.196056 9.464816 2.150606 34 H 3.977834 3.295395 3.911182 11.034082 2.194111 35 H 2.727894 5.317446 7.084592 9.207608 2.809716 36 H 4.013346 5.451990 6.765723 10.959745 2.750783 37 H 3.219172 6.383881 7.831073 10.051015 3.485418 38 H 3.790125 2.022814 4.123748 9.716771 1.926986 39 H 5.191700 3.547341 4.890998 11.394925 2.708208 40 H 7.568734 5.763568 5.187622 15.010923 4.704396 41 H 7.498581 5.172824 5.592598 13.845881 4.699421 42 H 6.386836 3.221633 2.148615 13.041048 3.915779 43 H 3.348707 7.281855 8.626938 7.722482 5.747007 44 H 7.239608 2.096558 2.144263 12.325263 4.891237 45 H 4.094910 8.304080 9.957306 5.620079 7.044856 46 H 2.438928 6.065641 8.218510 5.636988 4.838899 47 H 5.828511 9.780613 11.619417 3.483766 8.844217 48 H 4.828559 7.985365 10.187799 3.483556 7.229842 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054125 0.000000 15 C 1.500154 2.876367 3.848210 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838913 4.483976 17 C 3.538415 3.649101 1.392205 3.573096 4.871403 18 C 3.659983 4.400705 5.861058 4.259194 2.213810 19 C 4.436998 4.368967 2.443189 4.850106 5.816286 20 C 4.712471 4.803966 2.431742 4.633045 6.126275 21 C 4.793239 2.523257 3.432146 5.994424 5.376857 22 C 3.901948 4.473667 6.137166 4.769690 2.429281 23 C 5.049913 5.066338 2.783879 5.155926 6.497111 24 C 4.919833 5.544269 6.993922 5.289856 3.574053 25 C 5.581896 3.464025 3.998323 6.491618 6.157095 26 C 6.148101 6.641896 8.275838 6.581900 4.716049 27 C 5.193693 5.855526 7.017865 5.293058 4.109099 28 C 7.334745 7.787277 9.377827 7.640365 5.960096 29 C 6.552063 7.126041 8.283799 6.557415 5.490807 30 C 7.512328 8.003223 9.385712 7.633652 6.287952 31 C 8.884030 9.332742 10.683542 8.931521 7.696380 32 H 1.090418 2.802159 2.632058 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169266 2.625486 34 H 2.715770 1.085482 2.893255 4.193748 3.015111 35 H 2.153199 4.161217 3.517209 1.086993 2.720285 36 H 2.163796 4.222178 2.678756 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727183 38 H 3.217847 2.427977 2.676908 3.756158 3.736628 39 H 3.718251 3.897209 2.125164 3.560890 4.885711 40 H 5.153940 5.039862 3.415770 5.640881 6.466003 41 H 5.587627 5.716930 3.413998 5.323684 6.974751 42 H 4.944649 2.859099 3.758277 6.230452 5.516777 43 H 4.933407 5.329753 7.130526 5.814567 3.485204 44 H 6.436099 4.443670 4.779951 7.212145 7.011178 45 H 6.334656 6.773614 8.533642 6.910555 4.843372 46 H 4.539811 5.299979 6.186317 4.506441 3.702073 47 H 8.272117 8.666196 10.353239 8.623423 6.853540 48 H 7.012049 7.590593 8.540725 6.864706 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618887 6.743590 0.000000 19 C 1.380346 2.780320 7.973177 0.000000 20 C 2.749433 1.388168 8.081328 2.420966 0.000000 21 C 3.410765 4.182223 6.836622 4.138280 4.804074 22 C 6.631718 7.218613 1.368576 7.985677 8.492369 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887987 7.715252 1.466499 9.231319 9.083547 25 C 4.525750 4.135587 7.347428 5.119583 4.766205 26 C 9.090088 9.062553 2.502870 10.451011 10.430053 27 C 8.091893 7.500339 2.474430 9.379245 8.864568 28 C 10.282355 10.051923 3.768526 11.633215 11.429337 29 C 9.407753 8.663035 3.750569 10.676553 10.014259 30 C 10.429467 9.877705 4.258803 11.740393 11.245488 31 C 11.772345 11.092339 5.685475 13.067220 12.447949 32 H 2.762485 3.830822 4.305384 3.980705 4.797045 33 H 4.117811 4.453457 3.631022 5.440120 5.704010 34 H 2.948165 4.200767 4.651180 4.234479 5.202721 35 H 4.557812 3.782435 4.045015 5.573045 4.940571 36 H 3.381302 2.936640 5.318386 4.156251 3.786665 37 H 4.560110 4.568724 4.300800 5.513612 5.517178 38 H 3.949306 2.842512 4.895526 4.994758 4.151073 39 H 3.343298 1.079623 6.517523 3.859900 2.142466 40 H 2.146509 3.859153 8.637943 1.078886 3.402920 41 H 3.828910 2.159413 8.837447 3.391502 1.079592 42 H 3.353274 4.695453 7.065872 4.017501 5.210532 43 H 7.544063 8.250246 2.210291 8.889705 9.512422 44 H 5.393284 4.648546 8.085357 5.858482 5.160746 45 H 9.206264 9.448608 2.733142 10.574176 10.794248 46 H 7.338358 6.552787 2.660254 8.577080 7.901345 47 H 11.206762 11.074435 4.640916 12.568368 12.452179 48 H 9.750366 8.750810 4.615148 10.960740 10.063774 21 22 23 24 25 21 C 0.000000 22 C 6.794370 0.000000 23 C 4.761450 8.801031 0.000000 24 C 7.896396 2.531834 9.738137 0.000000 25 C 2.087146 7.657191 5.202294 8.122605 0.000000 26 C 8.912017 3.017878 11.033326 1.399100 9.211188 27 C 8.141530 3.764935 9.692206 1.398722 8.031997 28 C 9.995351 4.397607 12.129749 2.417551 10.092083 29 C 9.312523 4.943825 10.918392 2.418300 9.024106 30 C 10.181119 5.202204 12.082120 2.792497 10.010492 31 C 11.436391 6.605427 13.347039 4.219189 11.123813 32 H 4.767354 4.221318 4.829446 5.677519 5.908326 33 H 3.238320 3.780972 6.088320 4.662052 3.880037 34 H 2.642336 4.406309 5.187478 5.937514 4.126717 35 H 6.316097 4.846449 5.701650 4.826105 6.494159 36 H 5.972472 5.788611 4.296707 6.344174 6.424795 37 H 6.863825 4.692750 5.909593 5.329503 7.510079 38 H 3.744422 5.590428 5.040339 5.599570 3.221470 39 H 4.668071 7.182958 3.362987 7.318949 4.213310 40 H 4.589985 8.502916 2.156410 9.959655 5.817695 41 H 5.635160 9.353994 2.137023 9.740799 5.274019 42 H 1.077115 6.822354 4.895907 8.238476 3.143558 43 H 7.510334 1.076282 9.768389 2.937898 8.441034 44 H 3.128021 8.504408 5.727342 8.732618 1.077061 45 H 9.000494 2.719315 11.276706 2.156614 9.517891 46 H 7.565259 4.027256 8.792153 2.139464 7.353778 47 H 10.826302 5.055483 13.115512 3.397027 10.980755 48 H 9.686337 5.882193 11.069618 3.398078 9.185563 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708970 2.447012 2.446711 1.426692 32 H 6.798951 6.118260 8.060076 7.492661 8.367448 33 H 5.702861 5.016073 6.812659 6.247278 7.051859 34 H 6.926173 6.456190 8.163849 7.768191 8.539972 35 H 6.178247 4.575593 7.103735 5.757281 6.927359 36 H 7.654006 6.268850 8.694873 7.498358 8.630579 37 H 6.517132 5.458902 7.590503 6.699529 7.673562 38 H 6.893221 5.304905 7.759297 6.383270 7.540520 39 H 8.694849 6.926452 9.576417 7.997124 9.269974 40 H 11.122603 10.213021 12.353193 11.537624 12.547791 41 H 11.112823 9.388777 12.037321 10.458747 11.743659 42 H 9.189129 8.637620 10.351340 9.863697 10.662759 43 H 2.908287 4.307749 4.241276 5.305489 5.281415 44 H 9.824005 8.502565 10.603570 9.387005 10.406300 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370123 3.318770 0.000000 34 H 9.909963 2.561313 1.772637 0.000000 35 H 8.162808 3.051400 4.246002 4.686545 0.000000 36 H 9.899764 2.502487 4.719846 4.512910 1.770738 37 H 8.970889 2.478188 4.894799 4.821658 1.768292 38 H 8.713377 4.021779 2.544922 3.482243 3.454396 39 H 10.416477 4.278495 4.487972 4.651811 3.448749 40 H 13.901057 4.516152 6.118425 4.701618 6.456073 41 H 12.881633 5.766056 6.551630 6.204167 5.486919 42 H 11.964010 4.685928 3.630333 2.540554 6.708134 43 H 6.614329 5.154681 4.596260 5.166201 5.904581 44 H 11.432368 6.842597 4.767222 5.174695 7.102939 45 H 4.570285 6.834526 5.858955 6.894080 6.664582 46 H 4.584599 5.546140 4.578406 5.999199 3.685716 47 H 2.667720 8.937573 7.673750 8.976715 8.131245 48 H 2.667347 8.015247 6.766834 8.330709 5.952908 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935346 4.792707 0.000000 39 H 3.061700 4.609043 2.381088 0.000000 40 H 4.977740 6.181760 5.966489 4.938706 0.000000 41 H 4.436611 6.201639 4.705817 2.493313 4.286128 42 H 6.206959 6.988949 4.556938 5.337560 4.233856 43 H 6.830305 5.665774 6.565514 8.234417 9.341142 44 H 7.102115 8.264602 3.738352 4.569105 6.585322 45 H 7.989551 6.769666 7.381954 9.192501 11.158723 46 H 5.410866 4.803153 4.449771 5.924782 9.460704 47 H 9.690137 8.521501 8.766990 10.624908 13.251719 48 H 7.718261 7.075716 6.508773 7.981354 11.877501 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392872 7.468848 0.000000 44 H 5.468298 4.156283 9.291930 0.000000 45 H 11.550388 9.158330 2.244351 10.207817 0.000000 46 H 8.378455 8.120540 4.776502 7.796982 4.282069 47 H 13.082086 11.137465 4.688855 11.499826 2.448299 48 H 10.402254 10.322533 6.323705 9.440451 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900748 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065161719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666999736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2278 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 472. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3037 371. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000398 -0.000003285 -0.000002026 2 9 0.000000433 -0.000003355 -0.000000723 3 9 0.000000167 0.000000012 -0.000000504 4 8 -0.000000254 0.000001323 0.000000667 5 7 -0.000000522 -0.000001676 0.000002917 6 7 -0.000000026 0.000000038 -0.000001048 7 7 -0.000000770 -0.000000030 0.000003871 8 7 -0.000000942 -0.000002167 0.000005185 9 7 -0.000000451 0.000004806 0.000000398 10 6 0.000000114 -0.000000332 0.000000019 11 6 0.000000601 -0.000000626 -0.000001672 12 6 -0.000000069 -0.000001903 0.000001327 13 6 0.000000131 -0.000000167 -0.000000174 14 6 0.000000619 0.000001052 -0.000003090 15 6 0.000000694 -0.000000951 -0.000002041 16 6 0.000000168 -0.000001743 -0.000000574 17 6 -0.000000226 0.000001403 0.000000073 18 6 0.000000338 -0.000000591 -0.000001855 19 6 0.000000186 -0.000001715 -0.000000747 20 6 -0.000000123 0.000001488 0.000000097 21 6 -0.000000794 -0.000002842 0.000003680 22 6 0.000000630 -0.000002471 -0.000001534 23 6 0.000000120 -0.000000040 -0.000000461 24 6 0.000000247 0.000000518 -0.000000955 25 6 -0.000001047 -0.000000729 0.000005168 26 6 0.000000125 -0.000000193 -0.000001062 27 6 -0.000000083 0.000002287 -0.000000485 28 6 0.000000059 0.000000884 -0.000000508 29 6 -0.000000321 0.000003418 -0.000000293 30 6 -0.000000184 0.000002733 -0.000000274 31 6 -0.000000038 0.000003956 -0.000000032 32 1 0.000000629 -0.000001799 -0.000002413 33 1 -0.000000290 -0.000001622 0.000001656 34 1 0.000000025 -0.000003153 0.000000786 35 1 0.000000383 0.000002173 -0.000002569 36 1 0.000000600 0.000001324 -0.000003190 37 1 0.000000900 0.000000739 -0.000004438 38 1 -0.000000509 0.000001457 0.000001909 39 1 -0.000000268 0.000002611 0.000000492 40 1 0.000000422 -0.000002925 -0.000001007 41 1 -0.000000230 0.000002764 0.000000261 42 1 -0.000000390 -0.000004209 0.000003065 43 1 0.000000695 -0.000003413 -0.000001570 44 1 -0.000001372 0.000000436 0.000006217 45 1 0.000000407 -0.000001583 -0.000001345 46 1 -0.000000042 0.000002850 -0.000000536 47 1 0.000000173 0.000000389 -0.000000714 48 1 -0.000000315 0.000004860 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000059 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 28 DE= -3.91D-11 DEPred=-2.13D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 9.90D-05 DXMaxT set to 6.31D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00228 0.00362 0.00403 0.00613 Eigenvalues --- 0.00807 0.00997 0.01313 0.01383 0.01606 Eigenvalues --- 0.01727 0.01862 0.01914 0.02111 0.02121 Eigenvalues --- 0.02180 0.02188 0.02203 0.02223 0.02229 Eigenvalues --- 0.02232 0.02242 0.02256 0.02262 0.02285 Eigenvalues --- 0.02291 0.02315 0.02319 0.02332 0.02480 Eigenvalues --- 0.02523 0.02540 0.02750 0.03221 0.04011 Eigenvalues --- 0.04649 0.04959 0.05202 0.05400 0.05569 Eigenvalues --- 0.05673 0.05753 0.06021 0.06334 0.06376 Eigenvalues --- 0.07496 0.08140 0.08476 0.09323 0.12717 Eigenvalues --- 0.15019 0.15288 0.15584 0.15975 0.15987 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16010 Eigenvalues --- 0.16027 0.16036 0.16068 0.16523 0.17065 Eigenvalues --- 0.17945 0.19481 0.20412 0.21917 0.22177 Eigenvalues --- 0.22694 0.22851 0.23107 0.23948 0.24079 Eigenvalues --- 0.24368 0.24454 0.24690 0.24965 0.25075 Eigenvalues --- 0.25191 0.25697 0.25926 0.27084 0.28090 Eigenvalues --- 0.28245 0.29403 0.29761 0.30072 0.31782 Eigenvalues --- 0.32293 0.33450 0.33785 0.34632 0.34971 Eigenvalues --- 0.34983 0.35042 0.35231 0.35387 0.35888 Eigenvalues --- 0.35932 0.35948 0.35974 0.36021 0.36068 Eigenvalues --- 0.36159 0.36290 0.36442 0.36525 0.36747 Eigenvalues --- 0.37742 0.41269 0.41629 0.42232 0.42940 Eigenvalues --- 0.43517 0.45034 0.45621 0.46283 0.46843 Eigenvalues --- 0.47195 0.47378 0.48011 0.48118 0.48264 Eigenvalues --- 0.48544 0.49795 0.50246 0.51222 0.52451 Eigenvalues --- 0.53500 0.53810 0.55704 0.57390 0.61398 Eigenvalues --- 0.65664 0.66447 1.28625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.52686981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44996 0.55004 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 0.00000 2.73091 R9 2.53009 0.00000 -0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 -0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 -0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 -0.00000 0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10055 -0.00000 -0.00000 0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 -0.00000 0.00000 -0.00000 3.14201 D1 0.00567 0.00000 -0.00000 0.00000 0.00000 0.00567 D2 -3.13051 0.00000 0.00000 -0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 0.00000 3.13793 D5 -2.88953 0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 -0.00000 -0.00000 -1.01144 D11 1.06433 -0.00000 -0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 -0.00000 -0.00000 3.13147 D13 1.97097 -0.00000 -0.00001 -0.00000 -0.00001 1.97096 D14 -2.23646 0.00000 -0.00001 0.00000 -0.00001 -2.23646 D15 -0.16931 -0.00000 -0.00001 0.00000 -0.00001 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 0.00000 0.13198 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 -0.00000 0.00000 0.00000 3.13247 D26 0.01706 0.00000 0.00000 -0.00001 -0.00000 0.01706 D27 -3.13134 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 -0.00000 0.00001 0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 -0.00000 -0.00000 -0.83164 D35 1.21777 -0.00000 -0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 -0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95813 D52 -0.93770 0.00000 -0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D59 1.04741 0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 -0.00000 -0.00000 1.07045 D62 -1.02361 -0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 -0.00000 -0.00001 -0.00000 -0.00001 1.84481 D64 -1.29074 -0.00000 -0.00000 -0.00000 -0.00001 -1.29075 D65 -2.27492 -0.00000 -0.00001 -0.00000 -0.00001 -2.27493 D66 0.87270 -0.00000 -0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 -0.00001 -0.00000 -0.00001 -0.18639 D68 2.96124 -0.00000 -0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 0.00000 0.00756 D75 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07006 -0.00000 -0.00002 0.00000 -0.00002 -3.07009 D90 0.07123 -0.00000 -0.00002 0.00000 -0.00002 0.07121 D91 0.07352 -0.00000 -0.00003 0.00000 -0.00002 0.07350 D92 -3.06837 -0.00000 -0.00003 0.00000 -0.00002 -3.06839 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 -0.00000 0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.642209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746707 -1.564425 2.599769 2 9 0 -3.557540 -0.955216 1.729963 3 9 0 -6.923255 -0.957181 -1.512645 4 8 0 -0.782800 0.323030 -1.210283 5 7 0 -2.190483 1.985939 0.815553 6 7 0 1.565191 -1.041341 0.233699 7 7 0 -1.982649 2.729254 -0.292301 8 7 0 -3.806307 3.454627 0.811019 9 7 0 8.667019 0.761009 -1.745551 10 6 0 -1.503979 -0.181566 -0.113331 11 6 0 -0.863017 -1.542978 0.272740 12 6 0 -1.380922 0.814003 1.059682 13 6 0 -2.968600 -0.394080 -0.487068 14 6 0 -0.774499 -2.470701 -0.935656 15 6 0 0.493438 -1.360961 0.887037 16 6 0 -3.929606 -0.773113 0.443004 17 6 0 -3.407212 -0.213329 -1.795954 18 6 0 2.658350 -0.932578 1.061953 19 6 0 -5.260547 -0.969047 0.133870 20 6 0 -4.733954 -0.399435 -2.159451 21 6 0 -3.286285 2.421615 1.449560 22 6 0 2.399020 -1.179752 2.382806 23 6 0 -5.637146 -0.774501 -1.182859 24 6 0 3.955755 -0.572924 0.480566 25 6 0 -2.976694 3.597030 -0.247124 26 6 0 5.120953 -0.528657 1.253764 27 6 0 4.037001 -0.265509 -0.881534 28 6 0 6.333017 -0.185249 0.687646 29 6 0 5.244368 0.078520 -1.459349 30 6 0 6.401083 0.120830 -0.675771 31 6 0 7.651101 0.474172 -1.265733 32 1 0 -1.516349 -1.984675 1.025783 33 1 0 -0.338593 1.115785 1.145186 34 1 0 -1.705203 0.377030 1.998920 35 1 0 -0.101482 -2.047666 -1.677035 36 1 0 -1.756166 -2.607072 -1.386176 37 1 0 -0.393827 -3.444376 -0.632722 38 1 0 -1.026788 1.259153 -1.300720 39 1 0 -2.679460 0.074547 -2.539654 40 1 0 -5.971756 -1.258732 0.891667 41 1 0 -5.066927 -0.258342 -3.176674 42 1 0 -3.653722 1.967966 2.354750 43 1 0 3.073729 -1.158479 3.221077 44 1 0 -3.098701 4.356365 -1.001169 45 1 0 5.086017 -0.768733 2.306806 46 1 0 3.137259 -0.299821 -1.477184 47 1 0 7.227825 -0.154715 1.292014 48 1 0 5.298234 0.315095 -2.512108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433311 0.000000 3 F 8.724048 4.673601 0.000000 4 O 4.518670 4.240064 6.279773 0.000000 5 N 4.941215 3.369775 6.039999 2.975038 0.000000 6 N 2.557699 5.337471 8.666633 3.075655 4.858813 7 N 5.852277 4.488335 6.283999 2.841170 1.350205 8 N 7.008598 4.511436 5.880377 4.799392 2.183564 9 N 9.328494 12.824370 15.686398 9.475095 11.222525 10 C 3.786661 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119201 6.344860 2.384906 3.809208 12 C 3.543388 2.883934 6.361715 2.398238 1.445137 13 C 4.970088 2.361557 4.124099 2.411432 2.822548 14 C 3.954066 4.140959 6.358527 2.807209 4.993334 15 C 1.743272 4.157593 7.805693 2.977139 4.290721 16 C 5.210155 1.351983 3.580555 3.719849 3.282637 17 C 6.197007 3.606257 3.605016 2.741939 3.624524 18 C 2.533474 6.251723 9.921508 4.310583 5.664772 19 C 6.520907 2.334081 2.340032 4.850404 4.315312 20 C 7.351532 4.101266 2.349995 4.127287 4.583656 21 C 5.785890 3.399292 5.780871 4.212631 1.338865 22 C 1.710317 5.996434 10.105884 5.029177 5.791496 23 C 7.462294 3.583567 1.340227 4.976946 4.846974 24 C 3.971408 7.626056 11.066770 5.110343 6.666051 25 C 6.972025 4.996918 6.157737 4.057083 2.083992 26 C 4.692395 8.702009 12.365258 6.453774 7.744180 27 C 4.963133 8.060562 11.000179 4.866717 6.835984 28 C 6.063432 9.975089 13.459789 7.382096 8.796617 29 C 6.277313 9.418806 12.211739 6.037265 8.005650 30 C 6.748424 10.301437 13.394046 7.206578 8.917269 31 C 8.171208 11.689781 14.646556 8.435438 10.172216 32 H 2.788452 2.392095 6.060857 3.295995 4.032918 33 H 3.236853 3.872031 7.397231 2.524681 2.072516 34 H 3.184672 2.297470 6.429563 3.339570 2.055345 35 H 4.386798 4.974477 6.910338 2.510428 5.181398 36 H 4.820710 3.960291 5.425583 3.092551 5.111946 37 H 3.909480 4.667684 7.042289 3.831217 5.900322 38 H 5.131442 4.526939 6.302807 0.971615 2.522105 39 H 6.390502 4.478958 4.486537 2.329439 3.892291 40 H 6.938934 2.573578 2.603267 5.817683 4.983142 41 H 8.298885 5.180633 2.589078 4.749571 5.408197 42 H 5.648150 2.990753 5.848340 4.863894 2.123798 43 H 2.442509 6.799888 11.062927 6.058436 6.586793 44 H 7.925256 5.990201 6.566780 4.655633 3.121579 45 H 4.421375 8.664791 12.603425 6.928555 7.922090 46 H 4.892393 7.452226 10.082030 3.978196 6.234274 47 H 6.760355 10.823895 14.448638 8.405941 9.670261 48 H 7.097907 9.901192 12.328115 6.218825 8.363369 6 7 8 9 10 6 N 0.000000 7 N 5.203963 0.000000 8 N 7.028515 2.251491 0.000000 9 N 7.589589 10.927093 13.014434 0.000000 10 C 3.206159 2.955339 4.401935 10.344168 0.000000 11 C 2.479791 4.452507 5.824840 10.010167 1.553489 12 C 3.578286 2.420356 3.594054 10.432319 1.543457 13 C 4.636131 3.281045 4.147208 11.760342 1.526419 14 C 2.980707 5.377088 6.881297 10.012100 2.539390 15 C 1.295247 4.924602 6.456274 8.845378 2.526140 16 C 5.505321 4.074051 4.245518 12.877045 2.557949 17 C 5.434142 3.598493 4.517686 12.113585 2.540576 18 C 1.375802 6.064808 7.816798 6.845029 4.389795 19 C 6.826851 4.960208 4.705553 14.159887 3.846171 20 C 6.768933 4.565591 4.953586 13.457490 3.829727 21 C 6.083355 2.197314 1.321087 12.483903 3.520765 22 C 2.309349 6.452562 7.902789 7.752271 4.739249 23 C 7.345168 5.140500 5.021259 14.397345 4.310281 24 C 2.448499 6.838592 8.750998 5.378754 5.505867 25 C 6.509562 1.320303 1.352110 12.077432 4.057656 26 C 3.734544 7.966522 9.785630 4.820136 6.773415 27 C 2.820550 6.749221 8.844299 4.820512 5.594609 28 C 4.865298 8.865942 10.773570 3.501916 7.877823 29 C 4.202004 7.785767 9.923073 3.501749 6.886189 30 C 5.056049 8.788509 10.840460 2.586257 7.930813 31 C 6.448517 9.941937 12.019493 1.159565 9.250596 32 H 3.318610 4.916901 5.905594 10.905048 2.132824 33 H 3.018011 2.715249 4.196057 9.464844 2.150606 34 H 3.977846 3.295395 3.911182 11.034106 2.194111 35 H 2.727892 5.317447 7.084587 9.207604 2.809715 36 H 4.013343 5.451994 6.765718 10.959740 2.750784 37 H 3.219164 6.383883 7.831070 10.051000 3.485418 38 H 3.790128 2.022814 4.123745 9.716786 1.926986 39 H 5.191700 3.547338 4.890985 11.394929 2.708208 40 H 7.568736 5.763575 5.187622 15.010930 4.704396 41 H 7.498581 5.172824 5.592584 13.845883 4.699421 42 H 6.386849 3.221634 2.148615 13.041084 3.915776 43 H 3.348707 7.281845 8.626936 7.722482 5.747004 44 H 7.239614 2.096558 2.144263 12.325293 4.891238 45 H 4.094911 8.304054 9.957287 5.620079 7.044848 46 H 2.438928 6.065699 8.218568 5.636988 4.838923 47 H 5.828513 9.780602 11.619414 3.483767 8.844215 48 H 4.828559 7.985422 10.187861 3.483556 7.229863 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054123 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166331 3.065129 1.390048 3.838908 4.483977 17 C 3.538417 3.649099 1.392205 3.573097 4.871403 18 C 3.659983 4.400712 5.861059 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816287 20 C 4.712473 4.803964 2.431742 4.633045 6.126275 21 C 4.793238 2.523257 3.432141 5.994421 5.376860 22 C 3.901948 4.473665 6.137165 4.769692 2.429281 23 C 5.049914 5.066337 2.783879 5.155923 6.497111 24 C 4.919833 5.544282 6.993925 5.289853 3.574054 25 C 5.581897 3.464025 3.998324 6.491618 6.157094 26 C 6.148102 6.641896 8.275836 6.581903 4.716049 27 C 5.193694 5.855558 7.017875 5.293046 4.109100 28 C 7.334745 7.787283 9.377827 7.640366 5.960096 29 C 6.552064 7.126073 8.283810 6.557404 5.490808 30 C 7.512329 8.003243 9.385718 7.633646 6.287953 31 C 8.884031 9.332764 10.683549 8.931515 7.696381 32 H 1.090418 2.802158 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169268 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015115 35 H 2.153199 4.161218 3.517205 1.086993 2.720286 36 H 2.163796 4.222177 2.678754 1.088685 3.432347 37 H 2.157618 4.687471 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718254 3.897206 2.125164 3.560895 4.885711 40 H 5.153939 5.039863 3.415770 5.640875 6.466004 41 H 5.587629 5.716928 3.413997 5.323686 6.974752 42 H 4.944646 2.859099 3.758269 6.230447 5.516781 43 H 4.933407 5.329750 7.130525 5.814570 3.485204 44 H 6.436100 4.443670 4.779954 7.212145 7.011177 45 H 6.334657 6.773601 8.533636 6.910564 4.843373 46 H 4.539811 5.300024 6.186334 4.506420 3.702074 47 H 8.272117 8.666194 10.353237 8.623427 6.853540 48 H 7.012049 7.590634 8.540741 6.864689 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743590 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410762 4.182214 6.836632 4.138276 4.804063 22 C 6.631719 7.218611 1.368576 7.985679 8.492368 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715253 1.466499 9.231323 9.083547 25 C 4.525755 4.135584 7.347432 5.119589 4.766202 26 C 9.090089 9.062550 2.502870 10.451011 10.430050 27 C 8.091903 7.500346 2.474430 9.379254 8.864574 28 C 10.282357 10.051922 3.768526 11.633217 11.429335 29 C 9.407764 8.663043 3.750570 10.676562 10.014265 30 C 10.429475 9.877709 4.258803 11.740399 11.245490 31 C 11.772353 11.092344 5.685475 13.067227 12.447953 32 H 2.762485 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453456 3.631030 5.440120 5.704009 34 H 2.948164 4.200765 4.651191 4.234478 5.202718 35 H 4.557805 3.782431 4.045016 5.573037 4.940566 36 H 3.381294 2.936644 5.318385 4.156243 3.786666 37 H 4.560106 4.568727 4.300796 5.513608 5.517180 38 H 3.949307 2.842512 4.895524 4.994760 4.151074 39 H 3.343298 1.079623 6.517522 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837446 3.391502 1.079592 42 H 3.353267 4.695440 7.065885 4.017492 5.210518 43 H 7.544065 8.250244 2.210291 8.889707 9.512421 44 H 5.393290 4.648544 8.085359 5.858489 5.160746 45 H 9.206261 9.448601 2.733142 10.574174 10.794242 46 H 7.338373 6.552801 2.660255 8.577091 7.901355 47 H 11.206762 11.074430 4.640916 12.568368 12.452175 48 H 9.750381 8.750823 4.615148 10.960751 10.063783 21 22 23 24 25 21 C 0.000000 22 C 6.794372 0.000000 23 C 4.761442 8.801031 0.000000 24 C 7.896414 2.531834 9.738139 0.000000 25 C 2.087147 7.657185 5.202295 8.122616 0.000000 26 C 8.912020 3.017877 11.033325 1.399100 9.211181 27 C 8.141569 3.764936 9.692212 1.398722 8.032036 28 C 9.995360 4.397606 12.129749 2.417551 10.092084 29 C 9.312566 4.943826 10.918398 2.418300 9.024149 30 C 10.181147 5.202204 12.082124 2.792498 10.010515 31 C 11.436423 6.605427 13.347043 4.219189 11.123841 32 H 4.767352 4.221318 4.829450 5.677519 5.908327 33 H 3.238321 3.780968 6.088319 4.662068 3.880036 34 H 2.642336 4.406312 5.187477 5.937529 4.126717 35 H 6.316093 4.846452 5.701643 4.826104 6.494157 36 H 5.972466 5.788613 4.296703 6.344172 6.424796 37 H 6.863822 4.692752 5.909592 5.329494 7.510079 38 H 3.744420 5.590419 5.040340 5.599573 3.221469 39 H 4.668060 7.182954 3.362987 7.318949 4.213303 40 H 4.589984 8.502919 2.156410 9.959659 5.817703 41 H 5.635147 9.353992 2.137022 9.740798 5.274014 42 H 1.077115 6.822360 4.895893 8.238496 3.143558 43 H 7.510335 1.076282 9.768390 2.937898 8.441025 44 H 3.128021 8.504400 5.727346 8.732627 1.077061 45 H 9.000479 2.719313 11.276702 2.156614 9.517865 46 H 7.565313 4.027258 8.792163 2.139464 7.353837 47 H 10.826302 5.055482 13.115510 3.397027 10.980745 48 H 9.686393 5.882194 11.069627 3.398078 9.185624 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798952 6.118259 8.060076 7.492660 8.367447 33 H 5.702861 5.016113 6.812666 6.247317 7.051883 34 H 6.926178 6.456220 8.163858 7.768222 8.539994 35 H 6.178252 4.575582 7.103738 5.757271 6.927356 36 H 7.654009 6.268841 8.694875 7.498348 8.630576 37 H 6.517135 5.458878 7.590502 6.699504 7.673549 38 H 6.893212 5.304929 7.759294 6.383295 7.540532 39 H 8.694844 6.926460 9.576414 7.997132 9.269977 40 H 11.122604 10.213029 12.353196 11.537632 12.547797 41 H 11.112819 9.388781 12.037318 10.458751 11.743660 42 H 9.189136 8.637659 10.351354 9.863739 10.662789 43 H 2.908285 4.307750 4.241274 5.305490 5.281415 44 H 9.823995 8.502604 10.603568 9.387049 10.406322 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370150 3.318767 0.000000 34 H 9.909986 2.561311 1.772637 0.000000 35 H 8.162805 3.051400 4.246006 4.686546 0.000000 36 H 9.899760 2.502486 4.719848 4.512908 1.770738 37 H 8.970875 2.478189 4.894801 4.821659 1.768292 38 H 8.713391 4.021779 2.544921 3.482242 3.454397 39 H 10.416480 4.278500 4.487970 4.651808 3.448749 40 H 13.901064 4.516152 6.118426 4.701617 6.456064 41 H 12.881634 5.766062 6.551628 6.204164 5.486915 42 H 11.964043 4.685924 3.630336 2.540554 6.708129 43 H 6.614329 5.154681 4.596253 5.166203 5.904585 44 H 11.432395 6.842599 4.767221 5.174695 7.102938 45 H 4.570285 6.834528 5.858938 6.894072 6.664593 46 H 4.584599 5.546138 4.578462 5.999239 3.685695 47 H 2.667720 8.937574 7.673748 8.976718 8.131252 48 H 2.667347 8.015246 6.766884 8.330747 5.952892 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792708 0.000000 39 H 3.061709 4.609048 2.381086 0.000000 40 H 4.977730 6.181755 5.966491 4.938706 0.000000 41 H 4.436615 6.201642 4.705817 2.493313 4.286128 42 H 6.206949 6.988945 4.556935 5.337547 4.233849 43 H 6.830307 5.665778 6.565504 8.234413 9.341146 44 H 7.102118 8.264603 3.738352 4.569099 6.585331 45 H 7.989560 6.769681 7.381934 9.192492 11.158721 46 H 5.410850 4.803115 4.449812 5.924796 9.460715 47 H 9.690142 8.521506 8.766980 10.624902 13.251720 48 H 7.718247 7.075682 6.508811 7.981367 11.877513 41 42 43 44 45 41 H 0.000000 42 H 6.127825 0.000000 43 H 10.392870 7.468854 0.000000 44 H 5.468295 4.156283 9.291919 0.000000 45 H 11.550381 9.158321 2.244347 10.207787 0.000000 46 H 8.378463 8.120591 4.776504 7.797041 4.282069 47 H 13.082081 11.137470 4.688853 11.499812 2.448299 48 H 10.402261 10.322587 6.323706 9.440515 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900752 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4061576443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3663414429 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2014. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3634. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000719 -0.000003121 -0.000001996 2 9 0.000000379 -0.000003312 -0.000000852 3 9 0.000000137 0.000000005 -0.000000508 4 8 -0.000000210 0.000001358 0.000000667 5 7 -0.000000469 -0.000001770 0.000002873 6 7 0.000000458 0.000000278 -0.000001539 7 7 -0.000000627 -0.000000069 0.000004198 8 7 -0.000000686 -0.000001784 0.000005312 9 7 -0.000000348 0.000004840 0.000000350 10 6 0.000000011 -0.000000251 -0.000000009 11 6 0.000000386 -0.000000624 -0.000001904 12 6 -0.000000225 -0.000001703 0.000001340 13 6 -0.000000000 -0.000000232 -0.000000127 14 6 0.000000586 0.000000991 -0.000003118 15 6 0.000000341 -0.000001241 -0.000001613 16 6 0.000000217 -0.000001773 -0.000000518 17 6 -0.000000135 0.000001397 0.000000154 18 6 0.000000278 -0.000000667 -0.000001145 19 6 0.000000341 -0.000001697 -0.000000636 20 6 -0.000000084 0.000001512 0.000000025 21 6 -0.000000708 -0.000003026 0.000003460 22 6 0.000000555 -0.000002567 -0.000001703 23 6 0.000000020 -0.000000050 -0.000000465 24 6 0.000000179 0.000000519 -0.000000955 25 6 -0.000001503 -0.000000921 0.000004959 26 6 0.000000292 -0.000000213 -0.000000996 27 6 -0.000000022 0.000002346 -0.000000628 28 6 0.000000114 0.000000908 -0.000000723 29 6 -0.000000129 0.000003476 -0.000000244 30 6 -0.000000093 0.000002745 -0.000000252 31 6 -0.000000418 0.000003859 0.000000140 32 1 0.000000631 -0.000001794 -0.000002388 33 1 -0.000000244 -0.000001627 0.000001659 34 1 0.000000048 -0.000003193 0.000000796 35 1 0.000000432 0.000002214 -0.000002603 36 1 0.000000598 0.000001343 -0.000003173 37 1 0.000000919 0.000000719 -0.000004405 38 1 -0.000000484 0.000001423 0.000001905 39 1 -0.000000283 0.000002586 0.000000470 40 1 0.000000398 -0.000002918 -0.000001017 41 1 -0.000000234 0.000002756 0.000000232 42 1 -0.000000390 -0.000004220 0.000003084 43 1 0.000000539 -0.000003430 -0.000001771 44 1 -0.000001354 0.000000430 0.000006226 45 1 0.000000398 -0.000001620 -0.000001374 46 1 -0.000000096 0.000002883 -0.000000549 47 1 0.000000114 0.000000344 -0.000000738 48 1 -0.000000351 0.000004889 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000049 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 29 DE= -3.00D-11 DEPred=-1.64D-11 R= 1.83D+00 Trust test= 1.83D+00 RLast= 5.63D-05 DXMaxT set to 6.31D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00251 0.00357 0.00379 0.00627 Eigenvalues --- 0.00805 0.00996 0.01294 0.01400 0.01606 Eigenvalues --- 0.01716 0.01861 0.01912 0.02111 0.02121 Eigenvalues --- 0.02180 0.02187 0.02203 0.02223 0.02228 Eigenvalues --- 0.02233 0.02240 0.02256 0.02263 0.02285 Eigenvalues --- 0.02291 0.02315 0.02319 0.02332 0.02475 Eigenvalues --- 0.02519 0.02539 0.02780 0.03227 0.03992 Eigenvalues --- 0.04680 0.04954 0.05177 0.05322 0.05559 Eigenvalues --- 0.05669 0.05749 0.06038 0.06338 0.06373 Eigenvalues --- 0.07505 0.08101 0.08513 0.09310 0.12717 Eigenvalues --- 0.14953 0.15358 0.15581 0.15974 0.15986 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16026 0.16032 0.16065 0.16514 0.17069 Eigenvalues --- 0.17839 0.19408 0.20324 0.21884 0.22149 Eigenvalues --- 0.22601 0.22841 0.23114 0.23909 0.24047 Eigenvalues --- 0.24336 0.24419 0.24705 0.24971 0.25076 Eigenvalues --- 0.25198 0.25731 0.25956 0.26913 0.27920 Eigenvalues --- 0.28210 0.29340 0.29562 0.30105 0.31430 Eigenvalues --- 0.32272 0.33339 0.33785 0.34625 0.34969 Eigenvalues --- 0.34983 0.35031 0.35232 0.35358 0.35876 Eigenvalues --- 0.35933 0.35941 0.35974 0.36026 0.36063 Eigenvalues --- 0.36157 0.36305 0.36435 0.36504 0.36730 Eigenvalues --- 0.37671 0.41312 0.41589 0.42265 0.42929 Eigenvalues --- 0.43501 0.45036 0.45394 0.46239 0.46794 Eigenvalues --- 0.47158 0.47383 0.48028 0.48110 0.48268 Eigenvalues --- 0.48538 0.49802 0.50078 0.51237 0.52375 Eigenvalues --- 0.53524 0.53820 0.55715 0.57346 0.61051 Eigenvalues --- 0.65626 0.66288 1.28535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.91211601D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56846 0.43154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000940 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 -0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 0.00000 -0.00000 2.73091 R9 2.53009 0.00000 -0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 0.00000 2.44766 R11 2.59989 0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 -0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 -0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 0.00000 -0.00000 2.10901 A73 2.07362 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A75 2.09043 0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 0.00000 -0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13051 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 -0.00000 0.00000 0.00000 3.13793 D5 -2.88953 -0.00000 -0.00000 0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 -0.00000 0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 -0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 -0.00000 0.00000 0.00000 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00001 0.00001 -0.00384 D25 3.13247 -0.00000 -0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00000 0.00001 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 -0.00001 -0.00001 -0.00811 D29 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 -0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04001 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95813 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04741 D60 -3.11334 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84481 0.00000 0.00000 -0.00000 0.00000 1.84482 D64 -1.29075 0.00000 0.00000 0.00000 0.00001 -1.29074 D65 -2.27493 0.00000 0.00000 -0.00000 0.00000 -2.27493 D66 0.87269 0.00000 0.00000 0.00000 0.00001 0.87270 D67 -0.18639 0.00000 0.00000 -0.00000 0.00000 -0.18639 D68 2.96123 0.00000 0.00000 0.00000 0.00001 2.96124 D69 0.00562 0.00000 -0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07009 0.00000 0.00001 0.00000 0.00001 -3.07008 D90 0.07121 0.00000 0.00001 -0.00000 0.00001 0.07122 D91 0.07350 0.00000 0.00001 -0.00000 0.00001 0.07351 D92 -3.06839 0.00000 0.00001 -0.00000 0.00001 -3.06838 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 0.00000 3.13805 D97 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 -0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 -0.00000 0.00000 -3.13391 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.030631D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746707 -1.564431 2.599771 2 9 0 -3.557541 -0.955207 1.729965 3 9 0 -6.923256 -0.957180 -1.512643 4 8 0 -0.782798 0.323024 -1.210285 5 7 0 -2.190479 1.985940 0.815548 6 7 0 1.565190 -1.041341 0.233701 7 7 0 -1.982645 2.729252 -0.292308 8 7 0 -3.806299 3.454632 0.811015 9 7 0 8.667014 0.761023 -1.745550 10 6 0 -1.503979 -0.181568 -0.113331 11 6 0 -0.863018 -1.542981 0.272742 12 6 0 -1.380920 0.814003 1.059680 13 6 0 -2.968599 -0.394081 -0.487068 14 6 0 -0.774501 -2.470706 -0.935652 15 6 0 0.493437 -1.360965 0.887039 16 6 0 -3.929607 -0.773108 0.443006 17 6 0 -3.407211 -0.213334 -1.795955 18 6 0 2.658349 -0.932581 1.061955 19 6 0 -5.260547 -0.969041 0.133872 20 6 0 -4.733954 -0.399439 -2.159451 21 6 0 -3.286280 2.421619 1.449555 22 6 0 2.399020 -1.179760 2.382807 23 6 0 -5.637146 -0.774500 -1.182858 24 6 0 3.955753 -0.572924 0.480568 25 6 0 -2.976691 3.597027 -0.247133 26 6 0 5.120954 -0.528670 1.253762 27 6 0 4.036995 -0.265493 -0.881529 28 6 0 6.333018 -0.185259 0.687643 29 6 0 5.244361 0.078540 -1.459344 30 6 0 6.401080 0.120837 -0.675770 31 6 0 7.651096 0.474182 -1.265732 32 1 0 -1.516351 -1.984675 1.025786 33 1 0 -0.338590 1.115784 1.145182 34 1 0 -1.705201 0.377033 1.998919 35 1 0 -0.101483 -2.047673 -1.677031 36 1 0 -1.756168 -2.607075 -1.386173 37 1 0 -0.393832 -3.444381 -0.632715 38 1 0 -1.026786 1.259148 -1.300724 39 1 0 -2.679458 0.074537 -2.539655 40 1 0 -5.971758 -1.258723 0.891670 41 1 0 -5.066925 -0.258350 -3.176674 42 1 0 -3.653715 1.967974 2.354748 43 1 0 3.073731 -1.158490 3.221077 44 1 0 -3.098697 4.356361 -1.001179 45 1 0 5.086021 -0.768760 2.306801 46 1 0 3.137251 -0.299795 -1.477177 47 1 0 7.227828 -0.154735 1.292008 48 1 0 5.298225 0.315127 -2.512101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433313 0.000000 3 F 8.724049 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941219 3.369772 6.040000 2.975038 0.000000 6 N 2.557699 5.337471 8.666632 3.075652 4.858809 7 N 5.852282 4.488332 6.283998 2.841170 1.350205 8 N 7.008603 4.511433 5.880381 4.799393 2.183564 9 N 9.328494 12.824367 15.686394 9.475089 11.222513 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543392 2.883933 6.361715 2.398238 1.445137 13 C 4.970090 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140961 6.358526 2.807209 4.993334 15 C 1.743271 4.157594 7.805693 2.977139 4.290721 16 C 5.210157 1.351983 3.580555 3.719849 3.282636 17 C 6.197008 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251723 9.921508 4.310582 5.664770 19 C 6.520909 2.334081 2.340032 4.850404 4.315312 20 C 7.351533 4.101266 2.349995 4.127287 4.583657 21 C 5.785894 3.399289 5.780873 4.212632 1.338865 22 C 1.710317 5.996436 10.105885 5.029179 5.791499 23 C 7.462295 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626055 11.066769 5.110340 6.666046 25 C 6.972030 4.996913 6.157734 4.057083 2.083992 26 C 4.692396 8.702010 12.365258 6.453774 7.744182 27 C 4.963133 8.060558 11.000175 4.866708 6.835968 28 C 6.063432 9.975089 13.459788 7.382095 8.796616 29 C 6.277313 9.418801 12.211734 6.037256 8.005633 30 C 6.748423 10.301434 13.394043 7.206573 8.917260 31 C 8.171208 11.689778 14.646553 8.435432 10.172205 32 H 2.788452 2.392097 6.060857 3.295995 4.032918 33 H 3.236858 3.872030 7.397232 2.524681 2.072516 34 H 3.184676 2.297469 6.429563 3.339570 2.055345 35 H 4.386796 4.974479 6.910339 2.510428 5.181399 36 H 4.820709 3.960293 5.425582 3.092550 5.111945 37 H 3.909477 4.667686 7.042287 3.831217 5.900321 38 H 5.131445 4.526938 6.302807 0.971615 2.522106 39 H 6.390503 4.478958 4.486537 2.329440 3.892294 40 H 6.938936 2.573578 2.603267 5.817683 4.983141 41 H 8.298885 5.180633 2.589078 4.749571 5.408199 42 H 5.648154 2.990750 5.848344 4.863895 2.123798 43 H 2.442509 6.799890 11.062928 6.058438 6.586798 44 H 7.925260 5.990195 6.566777 4.655632 3.121579 45 H 4.421376 8.664794 12.603427 6.928559 7.922099 46 H 4.892392 7.452218 10.082024 3.978181 6.234250 47 H 6.760356 10.823897 14.448639 8.405942 9.670264 48 H 7.097907 9.901184 12.328109 6.218812 8.363345 6 7 8 9 10 6 N 0.000000 7 N 5.203959 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589588 10.927080 13.014419 0.000000 10 C 3.206156 2.955339 4.401936 10.344163 0.000000 11 C 2.479791 4.452507 5.824841 10.010167 1.553489 12 C 3.578282 2.420356 3.594054 10.432310 1.543457 13 C 4.636130 3.281044 4.147210 11.760337 1.526419 14 C 2.980709 5.377087 6.881299 10.012103 2.539390 15 C 1.295247 4.924603 6.456275 8.845378 2.526141 16 C 5.505320 4.074049 4.245518 12.877041 2.557949 17 C 5.434140 3.598494 4.517691 12.113580 2.540576 18 C 1.375802 6.064806 7.816795 6.845029 4.389794 19 C 6.826850 4.960206 4.705555 14.159883 3.846171 20 C 6.768931 4.565592 4.953592 13.457485 3.829727 21 C 6.083350 2.197314 1.321087 12.483889 3.520766 22 C 2.309349 6.452566 7.902792 7.752271 4.739251 23 C 7.345167 5.140499 5.021263 14.397341 4.310281 24 C 2.448499 6.838587 8.750992 5.378754 5.505865 25 C 6.509558 1.320303 1.352110 12.077418 4.057655 26 C 3.734543 7.966525 9.785631 4.820136 6.773416 27 C 2.820550 6.749204 8.844281 4.820512 5.594601 28 C 4.865298 8.865942 10.773568 3.501916 7.877822 29 C 4.202004 7.785748 9.923053 3.501749 6.886181 30 C 5.056048 8.788499 10.840448 2.586257 7.930809 31 C 6.448517 9.941925 12.019479 1.159565 9.250591 32 H 3.318610 4.916900 5.905594 10.905048 2.132824 33 H 3.018006 2.715249 4.196056 9.464834 2.150606 34 H 3.977843 3.295395 3.911182 11.034098 2.194111 35 H 2.727893 5.317447 7.084589 9.207606 2.809716 36 H 4.013344 5.451992 6.765719 10.959743 2.750784 37 H 3.219169 6.383882 7.831071 10.051008 3.485418 38 H 3.790125 2.022814 4.123747 9.716776 1.926986 39 H 5.191698 3.547341 4.890992 11.394924 2.708208 40 H 7.568736 5.763573 5.187622 15.010927 4.704396 41 H 7.498579 5.172825 5.592591 13.845878 4.699421 42 H 6.386845 3.221634 2.148615 13.041071 3.915777 43 H 3.348707 7.281851 8.626941 7.722482 5.747006 44 H 7.239610 2.096557 2.144263 12.325278 4.891236 45 H 4.094911 8.304065 9.957298 5.620079 7.044851 46 H 2.438928 6.065672 8.218542 5.636988 4.838911 47 H 5.828512 9.780606 11.619417 3.483766 8.844215 48 H 4.828559 7.985395 10.187833 3.483556 7.229853 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483977 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400710 5.861058 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816287 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432142 5.994421 5.376860 22 C 3.901948 4.473668 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497111 24 C 4.919833 5.544277 6.993923 5.289855 3.574054 25 C 5.581896 3.464025 3.998322 6.491616 6.157094 26 C 6.148102 6.641898 8.275837 6.581902 4.716049 27 C 5.193694 5.855545 7.017869 5.293052 4.109099 28 C 7.334745 7.787282 9.377826 7.640365 5.960096 29 C 6.552063 7.126060 8.283804 6.557409 5.490807 30 C 7.512329 8.003235 9.385714 7.633649 6.287953 31 C 8.884030 9.332756 10.683545 8.931518 7.696381 32 H 1.090418 2.802158 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169268 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015115 35 H 2.153199 4.161218 3.517206 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432347 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756159 3.736625 39 H 3.718252 3.897207 2.125164 3.560892 4.885710 40 H 5.153939 5.039862 3.415770 5.640876 6.466005 41 H 5.587628 5.716929 3.413997 5.323683 6.974751 42 H 4.944647 2.859099 3.758271 6.230448 5.516781 43 H 4.933407 5.329754 7.130527 5.814568 3.485204 44 H 6.436098 4.443669 4.779951 7.212144 7.011177 45 H 6.334657 6.773608 8.533639 6.910560 4.843373 46 H 4.539811 5.300005 6.186325 4.506430 3.702073 47 H 8.272117 8.666197 10.353238 8.623426 6.853540 48 H 7.012049 7.590617 8.540732 6.864697 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743589 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410762 4.182217 6.836629 4.138276 4.804066 22 C 6.631720 7.218612 1.368576 7.985680 8.492369 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715251 1.466499 9.231321 9.083545 25 C 4.525751 4.135583 7.347430 5.119584 4.766201 26 C 9.090090 9.062550 2.502870 10.451012 10.430049 27 C 8.091898 7.500340 2.474430 9.379249 8.864568 28 C 10.282357 10.051921 3.768526 11.633216 11.429334 29 C 9.407759 8.663036 3.750569 10.676557 10.014259 30 C 10.429471 9.877705 4.258803 11.740396 11.245486 31 C 11.772349 11.092339 5.685475 13.067223 12.447948 32 H 2.762486 3.830825 4.305384 3.980707 4.797048 33 H 4.117811 4.453457 3.631028 5.440120 5.704009 34 H 2.948164 4.200766 4.651189 4.234478 5.202720 35 H 4.557807 3.782431 4.045015 5.573039 4.940566 36 H 3.381296 2.936641 5.318385 4.156244 3.786664 37 H 4.560107 4.568725 4.300798 5.513608 5.517177 38 H 3.949307 2.842513 4.895523 4.994760 4.151074 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353268 4.695444 7.065882 4.017493 5.210523 43 H 7.544066 8.250245 2.210291 8.889708 9.512422 44 H 5.393286 4.648544 8.085357 5.858485 5.160745 45 H 9.206264 9.448603 2.733143 10.574176 10.794244 46 H 7.338365 6.552792 2.660254 8.577085 7.901347 47 H 11.206763 11.074431 4.640916 12.568369 12.452175 48 H 9.750373 8.750814 4.615148 10.960745 10.063775 21 22 23 24 25 21 C 0.000000 22 C 6.794375 0.000000 23 C 4.761444 8.801032 0.000000 24 C 7.896408 2.531834 9.738138 0.000000 25 C 2.087146 7.657190 5.202292 8.122611 0.000000 26 C 8.912021 3.017878 11.033325 1.399100 9.211185 27 C 8.141553 3.764936 9.692208 1.398722 8.032018 28 C 9.995359 4.397607 12.129748 2.417551 10.092084 29 C 9.312548 4.943826 10.918393 2.418300 9.024129 30 C 10.181136 5.202204 12.082120 2.792498 10.010505 31 C 11.436411 6.605427 13.347039 4.219189 11.123829 32 H 4.767352 4.221318 4.829449 5.677519 5.908325 33 H 3.238321 3.780972 6.088320 4.662062 3.880037 34 H 2.642336 4.406314 5.187477 5.937525 4.126717 35 H 6.316094 4.846450 5.701644 4.826104 6.494157 36 H 5.972466 5.788612 4.296703 6.344173 6.424793 37 H 6.863822 4.692751 5.909590 5.329499 7.510077 38 H 3.744421 5.590422 5.040341 5.599569 3.221469 39 H 4.668064 7.182955 3.362987 7.318947 4.213305 40 H 4.589983 8.502920 2.156410 9.959658 5.817697 41 H 5.635151 9.353993 2.137022 9.740796 5.274014 42 H 1.077115 6.822362 4.895897 8.238490 3.143558 43 H 7.510340 1.076282 9.768391 2.937898 8.441032 44 H 3.128021 8.504405 5.727343 8.732622 1.077061 45 H 9.000489 2.719314 11.276704 2.156614 9.517878 46 H 7.565289 4.027257 8.792156 2.139464 7.353809 47 H 10.826305 5.055482 13.115511 3.397027 10.980751 48 H 9.686369 5.882193 11.069620 3.398078 9.185596 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798952 6.118259 8.060076 7.492660 8.367448 33 H 5.702862 5.016097 6.812664 6.247301 7.051874 34 H 6.926178 6.456209 8.163857 7.768210 8.539987 35 H 6.178249 4.575587 7.103736 5.757275 6.927357 36 H 7.654008 6.268845 8.694874 7.498353 8.630577 37 H 6.517134 5.458890 7.590503 6.699516 7.673556 38 H 6.893214 5.304916 7.759292 6.383281 7.540524 39 H 8.694844 6.926453 9.576412 7.997124 9.269972 40 H 11.122605 10.213025 12.353196 11.537628 12.547795 41 H 11.112818 9.388776 12.037317 10.458745 11.743656 42 H 9.189136 8.637644 10.351351 9.863722 10.662779 43 H 2.908286 4.307749 4.241275 5.305490 5.281415 44 H 9.823999 8.502585 10.603569 9.387027 10.406311 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764176 0.000000 33 H 8.370140 3.318768 0.000000 34 H 9.909978 2.561311 1.772637 0.000000 35 H 8.162806 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719848 4.512908 1.770738 37 H 8.970882 2.478188 4.894801 4.821658 1.768292 38 H 8.713382 4.021779 2.544921 3.482242 3.454397 39 H 10.416475 4.278498 4.487971 4.651810 3.448747 40 H 13.901061 4.516153 6.118425 4.701617 6.456066 41 H 12.881630 5.766060 6.551629 6.204165 5.486914 42 H 11.964031 4.685925 3.630335 2.540554 6.708130 43 H 6.614329 5.154681 4.596258 5.166206 5.904582 44 H 11.432382 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834527 5.858947 6.894079 6.664588 46 H 4.584599 5.546139 4.578438 5.999222 3.685705 47 H 2.667720 8.937574 7.673751 8.976720 8.131249 48 H 2.667347 8.015246 6.766864 8.330732 5.952899 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935350 4.792708 0.000000 39 H 3.061704 4.609045 2.381088 0.000000 40 H 4.977732 6.181756 5.966491 4.938706 0.000000 41 H 4.436611 6.201639 4.705818 2.493312 4.286128 42 H 6.206951 6.988945 4.556936 5.337552 4.233850 43 H 6.830306 5.665775 6.565508 8.234414 9.341148 44 H 7.102115 8.264601 3.738351 4.569101 6.585326 45 H 7.989556 6.769675 7.381941 9.192494 11.158724 46 H 5.410857 4.803133 4.449791 5.924786 9.460709 47 H 9.690140 8.521505 8.766982 10.624902 13.251721 48 H 7.718254 7.075698 6.508791 7.981357 11.877506 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392871 7.468857 0.000000 44 H 5.468295 4.156283 9.291926 0.000000 45 H 11.550383 9.158329 2.244349 10.207801 0.000000 46 H 8.378456 8.120569 4.776503 7.797013 4.282069 47 H 13.082080 11.137472 4.688854 11.499818 2.448299 48 H 10.402253 10.322565 6.323705 9.440484 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063379279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665217266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2758 2584. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000669 -0.000003382 -0.000002018 2 9 0.000000389 -0.000003347 -0.000000833 3 9 0.000000119 0.000000011 -0.000000525 4 8 -0.000000245 0.000001383 0.000000615 5 7 -0.000000489 -0.000001809 0.000002963 6 7 0.000000292 0.000000085 -0.000001409 7 7 -0.000001037 -0.000000400 0.000003809 8 7 -0.000001260 -0.000002494 0.000004743 9 7 -0.000000342 0.000004836 0.000000334 10 6 0.000000038 -0.000000264 0.000000018 11 6 0.000000432 -0.000000610 -0.000001808 12 6 -0.000000182 -0.000001798 0.000001347 13 6 0.000000020 -0.000000220 -0.000000113 14 6 0.000000606 0.000000986 -0.000003098 15 6 0.000000454 -0.000000919 -0.000001725 16 6 0.000000233 -0.000001735 -0.000000547 17 6 -0.000000138 0.000001407 0.000000133 18 6 0.000000288 -0.000000747 -0.000001346 19 6 0.000000297 -0.000001703 -0.000000660 20 6 -0.000000086 0.000001506 0.000000018 21 6 -0.000000386 -0.000002707 0.000003825 22 6 0.000000503 -0.000002370 -0.000001618 23 6 0.000000065 -0.000000067 -0.000000427 24 6 0.000000192 0.000000485 -0.000000968 25 6 -0.000000800 -0.000000123 0.000005498 26 6 0.000000321 -0.000000185 -0.000001005 27 6 0.000000002 0.000002369 -0.000000697 28 6 0.000000095 0.000000932 -0.000000764 29 6 -0.000000085 0.000003453 -0.000000166 30 6 -0.000000053 0.000002768 -0.000000345 31 6 -0.000000549 0.000003818 0.000000228 32 1 0.000000637 -0.000001806 -0.000002383 33 1 -0.000000259 -0.000001617 0.000001652 34 1 0.000000050 -0.000003166 0.000000768 35 1 0.000000419 0.000002204 -0.000002605 36 1 0.000000615 0.000001332 -0.000003174 37 1 0.000000913 0.000000729 -0.000004428 38 1 -0.000000516 0.000001411 0.000001921 39 1 -0.000000270 0.000002612 0.000000479 40 1 0.000000415 -0.000002924 -0.000001007 41 1 -0.000000244 0.000002765 0.000000231 42 1 -0.000000387 -0.000004200 0.000003078 43 1 0.000000596 -0.000003391 -0.000001684 44 1 -0.000001387 0.000000418 0.000006197 45 1 0.000000390 -0.000001604 -0.000001335 46 1 -0.000000072 0.000002861 -0.000000544 47 1 0.000000102 0.000000360 -0.000000713 48 1 -0.000000362 0.000004857 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000041 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 30 DE= 5.87D-11 DEPred=-1.03D-11 R=-5.69D+00 Trust test=-5.69D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00086 0.00232 0.00343 0.00376 0.00618 Eigenvalues --- 0.00814 0.00996 0.01293 0.01391 0.01607 Eigenvalues --- 0.01715 0.01861 0.01919 0.02111 0.02122 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02229 Eigenvalues --- 0.02234 0.02241 0.02256 0.02263 0.02285 Eigenvalues --- 0.02293 0.02316 0.02320 0.02332 0.02482 Eigenvalues --- 0.02529 0.02540 0.02918 0.03229 0.04018 Eigenvalues --- 0.04705 0.04956 0.05180 0.05291 0.05566 Eigenvalues --- 0.05672 0.05751 0.06026 0.06381 0.06394 Eigenvalues --- 0.07512 0.08110 0.08509 0.09336 0.12732 Eigenvalues --- 0.14990 0.15431 0.15590 0.15978 0.15988 Eigenvalues --- 0.15998 0.16001 0.16001 0.16003 0.16010 Eigenvalues --- 0.16022 0.16033 0.16070 0.16524 0.17071 Eigenvalues --- 0.17934 0.19424 0.20482 0.21941 0.22173 Eigenvalues --- 0.22728 0.22865 0.23116 0.23952 0.24063 Eigenvalues --- 0.24340 0.24466 0.24702 0.24972 0.25075 Eigenvalues --- 0.25199 0.25741 0.25935 0.27041 0.27997 Eigenvalues --- 0.28315 0.29414 0.29778 0.30137 0.31586 Eigenvalues --- 0.32312 0.33355 0.33848 0.34627 0.34973 Eigenvalues --- 0.34983 0.35035 0.35261 0.35372 0.35880 Eigenvalues --- 0.35933 0.35943 0.35975 0.36026 0.36059 Eigenvalues --- 0.36155 0.36304 0.36442 0.36500 0.36736 Eigenvalues --- 0.37615 0.41377 0.41643 0.42286 0.42930 Eigenvalues --- 0.43500 0.45030 0.45592 0.46281 0.46819 Eigenvalues --- 0.47113 0.47382 0.47995 0.48112 0.48263 Eigenvalues --- 0.48534 0.49871 0.50043 0.51241 0.52435 Eigenvalues --- 0.53504 0.53790 0.55677 0.57395 0.61335 Eigenvalues --- 0.65653 0.66371 1.28568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-4.02401149D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72317 0.27683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 -0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 -0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 0.00000 1.98686 A37 2.11709 0.00000 -0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 -0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 -0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 -0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 0.00000 2.13278 A63 2.12405 0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 -0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10055 0.00000 -0.00000 0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13051 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 -0.00000 -0.00000 -0.00000 3.13793 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 -0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 -0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00001 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01706 D27 -3.13133 -0.00000 -0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00811 0.00000 0.00000 0.00000 0.00001 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 -0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 -0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 -0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 -0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D59 1.04741 0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 -0.00000 -0.00000 1.07045 D62 -1.02361 -0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 -0.00000 -0.00000 -0.00000 -0.00000 1.84481 D64 -1.29074 -0.00000 -0.00000 -0.00000 -0.00000 -1.29075 D65 -2.27493 -0.00000 -0.00000 -0.00000 -0.00000 -2.27493 D66 0.87270 -0.00000 -0.00000 -0.00000 -0.00000 0.87269 D67 -0.18639 -0.00000 -0.00000 -0.00000 -0.00000 -0.18639 D68 2.96124 -0.00000 -0.00000 -0.00000 -0.00000 2.96123 D69 0.00562 -0.00000 -0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 0.00000 -0.00000 0.00000 0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07008 -0.00000 -0.00000 0.00000 -0.00000 -3.07008 D90 0.07122 -0.00000 -0.00000 0.00000 -0.00000 0.07122 D91 0.07351 -0.00000 -0.00000 0.00000 -0.00000 0.07351 D92 -3.06838 -0.00000 -0.00000 0.00000 -0.00000 -3.06838 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 -0.00000 0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13391 -0.00000 -0.00000 0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 -0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.079466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564427 2.599771 2 9 0 -3.557541 -0.955212 1.729964 3 9 0 -6.923255 -0.957182 -1.512645 4 8 0 -0.782799 0.323027 -1.210283 5 7 0 -2.190482 1.985940 0.815550 6 7 0 1.565191 -1.041341 0.233701 7 7 0 -1.982647 2.729254 -0.292304 8 7 0 -3.806305 3.454629 0.811015 9 7 0 8.667016 0.761014 -1.745552 10 6 0 -1.503979 -0.181566 -0.113331 11 6 0 -0.863018 -1.542979 0.272742 12 6 0 -1.380922 0.814003 1.059682 13 6 0 -2.968599 -0.394081 -0.487068 14 6 0 -0.774500 -2.470704 -0.935653 15 6 0 0.493438 -1.360962 0.887039 16 6 0 -3.929607 -0.773111 0.443004 17 6 0 -3.407211 -0.213331 -1.795954 18 6 0 2.658350 -0.932578 1.061955 19 6 0 -5.260547 -0.969045 0.133870 20 6 0 -4.733953 -0.399437 -2.159451 21 6 0 -3.286284 2.421617 1.449556 22 6 0 2.399020 -1.179754 2.382808 23 6 0 -5.637145 -0.774501 -1.182859 24 6 0 3.955754 -0.572924 0.480567 25 6 0 -2.976692 3.597029 -0.247129 26 6 0 5.120955 -0.528668 1.253762 27 6 0 4.036998 -0.265497 -0.881531 28 6 0 6.333018 -0.185258 0.687643 29 6 0 5.244364 0.078533 -1.459346 30 6 0 6.401081 0.120833 -0.675771 31 6 0 7.651098 0.474176 -1.265733 32 1 0 -1.516350 -1.984674 1.025785 33 1 0 -0.338592 1.115785 1.145185 34 1 0 -1.705203 0.377032 1.998920 35 1 0 -0.101483 -2.047669 -1.677033 36 1 0 -1.756167 -2.607074 -1.386172 37 1 0 -0.393828 -3.444378 -0.632717 38 1 0 -1.026786 1.259151 -1.300721 39 1 0 -2.679458 0.074543 -2.539654 40 1 0 -5.971757 -1.258729 0.891668 41 1 0 -5.066925 -0.258346 -3.176674 42 1 0 -3.653721 1.967970 2.354747 43 1 0 3.073730 -1.158481 3.221078 44 1 0 -3.098698 4.356364 -1.001174 45 1 0 5.086021 -0.768753 2.306802 46 1 0 3.137254 -0.299802 -1.477179 47 1 0 7.227828 -0.154732 1.292009 48 1 0 5.298228 0.315116 -2.512104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433313 0.000000 3 F 8.724049 4.673601 0.000000 4 O 4.518671 4.240064 6.279774 0.000000 5 N 4.941217 3.369774 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666633 3.075654 4.858812 7 N 5.852279 4.488335 6.284000 2.841170 1.350205 8 N 7.008601 4.511435 5.880378 4.799392 2.183564 9 N 9.328494 12.824369 15.686395 9.475091 11.222520 10 C 3.786663 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344860 2.384906 3.809208 12 C 3.543390 2.883934 6.361715 2.398238 1.445137 13 C 4.970089 2.361557 4.124099 2.411433 2.822548 14 C 3.954065 4.140960 6.358526 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210157 1.351983 3.580555 3.719849 3.282637 17 C 6.197008 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251724 9.921508 4.310582 5.664771 19 C 6.520909 2.334081 2.340032 4.850404 4.315313 20 C 7.351533 4.101266 2.349995 4.127287 4.583656 21 C 5.785893 3.399292 5.780872 4.212631 1.338865 22 C 1.710317 5.996436 10.105885 5.029177 5.791497 23 C 7.462295 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066769 5.110341 6.666049 25 C 6.972027 4.996917 6.157738 4.057083 2.083992 26 C 4.692396 8.702011 12.365259 6.453775 7.744184 27 C 4.963133 8.060560 11.000176 4.866711 6.835975 28 C 6.063432 9.975090 13.459789 7.382096 8.796620 29 C 6.277313 9.418803 12.211736 6.037259 8.005641 30 C 6.748423 10.301437 13.394044 7.206575 8.917266 31 C 8.171208 11.689780 14.646554 8.435434 10.172211 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236855 3.872031 7.397232 2.524681 2.072516 34 H 3.184674 2.297470 6.429563 3.339570 2.055345 35 H 4.386798 4.974477 6.910337 2.510428 5.181398 36 H 4.820709 3.960291 5.425582 3.092552 5.111946 37 H 3.909478 4.667686 7.042289 3.831217 5.900322 38 H 5.131443 4.526939 6.302808 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329440 3.892292 40 H 6.938936 2.573578 2.603267 5.817683 4.983143 41 H 8.298885 5.180633 2.589078 4.749571 5.408198 42 H 5.648153 2.990752 5.848340 4.863894 2.123798 43 H 2.442509 6.799890 11.062928 6.058436 6.586795 44 H 7.925258 5.990200 6.566781 4.655633 3.121579 45 H 4.421376 8.664795 12.603427 6.928558 7.922099 46 H 4.892393 7.452221 10.082026 3.978186 6.234259 47 H 6.760356 10.823898 14.448639 8.405943 9.670267 48 H 7.097907 9.901188 12.328110 6.218817 8.363355 6 7 8 9 10 6 N 0.000000 7 N 5.203962 0.000000 8 N 7.028513 2.251491 0.000000 9 N 7.589588 10.927086 13.014428 0.000000 10 C 3.206158 2.955339 4.401935 10.344165 0.000000 11 C 2.479791 4.452507 5.824840 10.010167 1.553489 12 C 3.578285 2.420356 3.594054 10.432315 1.543457 13 C 4.636131 3.281045 4.147208 11.760339 1.526419 14 C 2.980708 5.377088 6.881297 10.012101 2.539390 15 C 1.295247 4.924602 6.456275 8.845378 2.526141 16 C 5.505321 4.074051 4.245518 12.877043 2.557949 17 C 5.434141 3.598494 4.517687 12.113582 2.540576 18 C 1.375802 6.064807 7.816797 6.845029 4.389795 19 C 6.826851 4.960209 4.705554 14.159885 3.846171 20 C 6.768932 4.565593 4.953587 13.457487 3.829727 21 C 6.083353 2.197314 1.321087 12.483897 3.520765 22 C 2.309349 6.452563 7.902790 7.752271 4.739250 23 C 7.345168 5.140501 5.021260 14.397342 4.310281 24 C 2.448499 6.838590 8.750996 5.378753 5.505866 25 C 6.509560 1.320303 1.352110 12.077425 4.057656 26 C 3.734544 7.966525 9.785634 4.820136 6.773417 27 C 2.820550 6.749210 8.844289 4.820511 5.594604 28 C 4.865298 8.865944 10.773573 3.501916 7.877824 29 C 4.202004 7.785755 9.923062 3.501749 6.886185 30 C 5.056048 8.788504 10.840455 2.586257 7.930811 31 C 6.448516 9.941931 12.019487 1.159565 9.250593 32 H 3.318610 4.916901 5.905594 10.905047 2.132824 33 H 3.018010 2.715248 4.196057 9.464840 2.150606 34 H 3.977846 3.295395 3.911183 11.034103 2.194111 35 H 2.727893 5.317447 7.084586 9.207604 2.809715 36 H 4.013344 5.451994 6.765718 10.959741 2.750784 37 H 3.219165 6.383883 7.831070 10.051001 3.485418 38 H 3.790126 2.022814 4.123745 9.716781 1.926986 39 H 5.191699 3.547340 4.890986 11.394926 2.708208 40 H 7.568736 5.763575 5.187623 15.010928 4.704396 41 H 7.498580 5.172825 5.592585 13.845879 4.699421 42 H 6.386848 3.221634 2.148615 13.041079 3.915776 43 H 3.348707 7.281846 8.626939 7.722481 5.747005 44 H 7.239612 2.096558 2.144263 12.325285 4.891237 45 H 4.094911 8.304063 9.957298 5.620079 7.044851 46 H 2.438928 6.065681 8.218551 5.636988 4.838916 47 H 5.828512 9.780607 11.619421 3.483766 8.844216 48 H 4.828559 7.985406 10.187844 3.483556 7.229857 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838908 4.483977 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400712 5.861059 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816287 20 C 4.712472 4.803965 2.431742 4.633044 6.126275 21 C 4.793238 2.523257 3.432141 5.994421 5.376860 22 C 3.901948 4.473666 6.137166 4.769692 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919833 5.544281 6.993924 5.289853 3.574054 25 C 5.581897 3.464025 3.998324 6.491618 6.157094 26 C 6.148102 6.641900 8.275838 6.581901 4.716049 27 C 5.193694 5.855551 7.017872 5.293049 4.109100 28 C 7.334745 7.787285 9.377827 7.640364 5.960096 29 C 6.552064 7.126066 8.283807 6.557406 5.490808 30 C 7.512329 8.003240 9.385716 7.633647 6.287952 31 C 8.884030 9.332761 10.683547 8.931516 7.696380 32 H 1.090418 2.802158 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687471 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718253 3.897206 2.125164 3.560894 4.885710 40 H 5.153939 5.039863 3.415770 5.640875 6.466004 41 H 5.587629 5.716928 3.413998 5.323685 6.974752 42 H 4.944646 2.859099 3.758269 6.230447 5.516781 43 H 4.933407 5.329752 7.130526 5.814569 3.485204 44 H 6.436099 4.443669 4.779954 7.212145 7.011177 45 H 6.334657 6.773608 8.533639 6.910561 4.843373 46 H 4.539811 5.300012 6.186328 4.506426 3.702074 47 H 8.272117 8.666199 10.353238 8.623425 6.853540 48 H 7.012049 7.590624 8.540736 6.864693 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410762 4.182214 6.836632 4.138277 4.804064 22 C 6.631720 7.218611 1.368576 7.985680 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715252 1.466499 9.231322 9.083546 25 C 4.525755 4.135584 7.347431 5.119589 4.766203 26 C 9.090090 9.062551 2.502870 10.451013 10.430050 27 C 8.091900 7.500342 2.474430 9.379251 8.864570 28 C 10.282358 10.051921 3.768526 11.633217 11.429335 29 C 9.407761 8.663039 3.750570 10.676559 10.014261 30 C 10.429473 9.877707 4.258803 11.740397 11.245488 31 C 11.772351 11.092340 5.685475 13.067225 12.447949 32 H 2.762485 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453456 3.631030 5.440121 5.704009 34 H 2.948165 4.200766 4.651191 4.234478 5.202719 35 H 4.557805 3.782430 4.045016 5.573037 4.940564 36 H 3.381294 2.936644 5.318385 4.156242 3.786665 37 H 4.560107 4.568727 4.300795 5.513609 5.517179 38 H 3.949308 2.842514 4.895523 4.994761 4.151075 39 H 3.343298 1.079623 6.517521 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353267 4.695441 7.065885 4.017492 5.210519 43 H 7.544066 8.250244 2.210291 8.889708 9.512422 44 H 5.393290 4.648545 8.085358 5.858490 5.160747 45 H 9.206264 9.448603 2.733143 10.574176 10.794244 46 H 7.338368 6.552795 2.660255 8.577087 7.901350 47 H 11.206764 11.074431 4.640916 12.568369 12.452176 48 H 9.750376 8.750817 4.615148 10.960747 10.063777 21 22 23 24 25 21 C 0.000000 22 C 6.794373 0.000000 23 C 4.761443 8.801032 0.000000 24 C 7.896412 2.531834 9.738138 0.000000 25 C 2.087146 7.657186 5.202296 8.122614 0.000000 26 C 8.912024 3.017878 11.033326 1.399100 9.211185 27 C 8.141560 3.764936 9.692209 1.398722 8.032025 28 C 9.995363 4.397607 12.129749 2.417551 10.092086 29 C 9.312556 4.943826 10.918395 2.418300 9.024137 30 C 10.181143 5.202204 12.082122 2.792497 10.010510 31 C 11.436418 6.605427 13.347040 4.219189 11.123835 32 H 4.767352 4.221318 4.829450 5.677519 5.908327 33 H 3.238321 3.780969 6.088320 4.662066 3.880036 34 H 2.642337 4.406314 5.187477 5.937528 4.126718 35 H 6.316093 4.846452 5.701642 4.826104 6.494156 36 H 5.972466 5.788612 4.296703 6.344172 6.424796 37 H 6.863823 4.692751 5.909592 5.329495 7.510079 38 H 3.744420 5.590419 5.040341 5.599571 3.221469 39 H 4.668061 7.182954 3.362987 7.318948 4.213304 40 H 4.589984 8.502920 2.156410 9.959659 5.817703 41 H 5.635148 9.353992 2.137022 9.740796 5.274015 42 H 1.077115 6.822362 4.895894 8.238495 3.143558 43 H 7.510337 1.076282 9.768391 2.937898 8.441027 44 H 3.128021 8.504401 5.727347 8.732624 1.077061 45 H 9.000490 2.719314 11.276704 2.156614 9.517875 46 H 7.565298 4.027257 8.792158 2.139464 7.353819 47 H 10.826308 5.055482 13.115511 3.397027 10.980751 48 H 9.686379 5.882193 11.069622 3.398077 9.185606 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798952 6.118259 8.060076 7.492660 8.367447 33 H 5.702865 5.016104 6.812668 6.247309 7.051880 34 H 6.926181 6.456214 8.163860 7.768216 8.539991 35 H 6.178250 4.575585 7.103737 5.757273 6.927357 36 H 7.654007 6.268843 8.694873 7.498351 8.630576 37 H 6.517131 5.458883 7.590499 6.699509 7.673550 38 H 6.893214 5.304920 7.759294 6.383286 7.540527 39 H 8.694844 6.926455 9.576413 7.997127 9.269974 40 H 11.122606 10.213027 12.353197 11.537630 12.547796 41 H 11.112819 9.388778 12.037317 10.458747 11.743657 42 H 9.189140 8.637651 10.351357 9.863731 10.662786 43 H 2.908286 4.307749 4.241275 5.305490 5.281415 44 H 9.823999 8.502591 10.603570 9.387035 10.406316 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370146 3.318767 0.000000 34 H 9.909983 2.561311 1.772637 0.000000 35 H 8.162805 3.051400 4.246006 4.686546 0.000000 36 H 9.899760 2.502486 4.719848 4.512908 1.770738 37 H 8.970876 2.478189 4.894801 4.821659 1.768292 38 H 8.713386 4.021779 2.544920 3.482242 3.454396 39 H 10.416477 4.278499 4.487970 4.651809 3.448747 40 H 13.901062 4.516153 6.118426 4.701618 6.456064 41 H 12.881631 5.766061 6.551629 6.204165 5.486913 42 H 11.964039 4.685924 3.630336 2.540555 6.708129 43 H 6.614329 5.154681 4.596255 5.166205 5.904585 44 H 11.432388 6.842599 4.767221 5.174695 7.102937 45 H 4.570285 6.834527 5.858947 6.894079 6.664590 46 H 4.584599 5.546138 4.578447 5.999229 3.685702 47 H 2.667720 8.937573 7.673753 8.976722 8.131250 48 H 2.667347 8.015246 6.766873 8.330739 5.952896 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061708 4.609047 2.381087 0.000000 40 H 4.977730 6.181756 5.966492 4.938706 0.000000 41 H 4.436614 6.201641 4.705818 2.493313 4.286128 42 H 6.206949 6.988945 4.556934 5.337548 4.233849 43 H 6.830306 5.665776 6.565504 8.234413 9.341148 44 H 7.102118 8.264603 3.738352 4.569100 6.585332 45 H 7.989556 6.769674 7.381939 9.192494 11.158724 46 H 5.410855 4.803125 4.449798 5.924789 9.460711 47 H 9.690140 8.521501 8.766982 10.624902 13.251722 48 H 7.718251 7.075690 6.508798 7.981360 11.877509 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.392870 7.468857 0.000000 44 H 5.468297 4.156283 9.291921 0.000000 45 H 11.550383 9.158331 2.244349 10.207798 0.000000 46 H 8.378458 8.120577 4.776503 7.797022 4.282069 47 H 13.082081 11.137477 4.688854 11.499818 2.448299 48 H 10.402255 10.322574 6.323705 9.440495 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900750 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4062044442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3663882437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 -0.000003195 -0.000002061 2 9 0.000000405 -0.000003320 -0.000000849 3 9 0.000000127 0.000000010 -0.000000514 4 8 -0.000000233 0.000001369 0.000000637 5 7 -0.000000565 -0.000001709 0.000002924 6 7 0.000000220 0.000000145 -0.000001360 7 7 -0.000000676 -0.000000076 0.000004060 8 7 -0.000000723 -0.000001947 0.000005267 9 7 -0.000000311 0.000004861 0.000000331 10 6 0.000000058 -0.000000305 0.000000020 11 6 0.000000469 -0.000000595 -0.000001805 12 6 -0.000000173 -0.000001784 0.000001345 13 6 0.000000018 -0.000000215 -0.000000141 14 6 0.000000607 0.000001014 -0.000003104 15 6 0.000000476 -0.000001092 -0.000001753 16 6 0.000000221 -0.000001739 -0.000000518 17 6 -0.000000103 0.000001392 0.000000174 18 6 0.000000274 -0.000000599 -0.000001412 19 6 0.000000306 -0.000001692 -0.000000670 20 6 -0.000000120 0.000001493 0.000000016 21 6 -0.000000697 -0.000003006 0.000003576 22 6 0.000000564 -0.000002576 -0.000001596 23 6 0.000000054 -0.000000055 -0.000000429 24 6 0.000000183 0.000000506 -0.000000991 25 6 -0.000001364 -0.000000819 0.000005006 26 6 0.000000347 -0.000000199 -0.000000999 27 6 0.000000005 0.000002369 -0.000000687 28 6 0.000000124 0.000000961 -0.000000935 29 6 0.000000031 0.000003475 -0.000000085 30 6 0.000000023 0.000002788 -0.000000344 31 6 -0.000000724 0.000003758 0.000000289 32 1 0.000000636 -0.000001810 -0.000002384 33 1 -0.000000257 -0.000001639 0.000001657 34 1 0.000000032 -0.000003162 0.000000771 35 1 0.000000407 0.000002192 -0.000002578 36 1 0.000000601 0.000001335 -0.000003187 37 1 0.000000907 0.000000726 -0.000004421 38 1 -0.000000501 0.000001432 0.000001888 39 1 -0.000000274 0.000002593 0.000000467 40 1 0.000000406 -0.000002913 -0.000001019 41 1 -0.000000236 0.000002756 0.000000235 42 1 -0.000000390 -0.000004194 0.000003080 43 1 0.000000631 -0.000003422 -0.000001662 44 1 -0.000001360 0.000000432 0.000006213 45 1 0.000000380 -0.000001634 -0.000001323 46 1 -0.000000102 0.000002871 -0.000000531 47 1 0.000000088 0.000000341 -0.000000715 48 1 -0.000000380 0.000004874 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000049 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 DE= -2.27D-11 DEPred=-5.08D-12 R= 4.48D+00 Trust test= 4.48D+00 RLast= 1.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00255 0.00363 0.00376 0.00622 Eigenvalues --- 0.00808 0.00996 0.01288 0.01396 0.01608 Eigenvalues --- 0.01709 0.01863 0.01918 0.02112 0.02122 Eigenvalues --- 0.02180 0.02187 0.02205 0.02223 0.02228 Eigenvalues --- 0.02233 0.02240 0.02256 0.02263 0.02285 Eigenvalues --- 0.02293 0.02315 0.02320 0.02332 0.02484 Eigenvalues --- 0.02529 0.02540 0.02911 0.03233 0.04002 Eigenvalues --- 0.04709 0.04953 0.05169 0.05267 0.05559 Eigenvalues --- 0.05670 0.05747 0.06036 0.06353 0.06386 Eigenvalues --- 0.07495 0.08108 0.08537 0.09320 0.12685 Eigenvalues --- 0.14911 0.15333 0.15593 0.15975 0.15983 Eigenvalues --- 0.15995 0.16001 0.16002 0.16003 0.16013 Eigenvalues --- 0.16022 0.16040 0.16068 0.16486 0.17070 Eigenvalues --- 0.17864 0.19426 0.20270 0.21892 0.22159 Eigenvalues --- 0.22615 0.22851 0.23100 0.23920 0.24036 Eigenvalues --- 0.24320 0.24424 0.24702 0.24969 0.25076 Eigenvalues --- 0.25211 0.25763 0.25946 0.26976 0.27907 Eigenvalues --- 0.28282 0.29377 0.29647 0.30084 0.31424 Eigenvalues --- 0.32320 0.33346 0.33851 0.34630 0.34972 Eigenvalues --- 0.34984 0.35035 0.35251 0.35364 0.35867 Eigenvalues --- 0.35931 0.35943 0.35971 0.36025 0.36057 Eigenvalues --- 0.36152 0.36303 0.36439 0.36490 0.36751 Eigenvalues --- 0.37558 0.41502 0.41719 0.42374 0.42929 Eigenvalues --- 0.43497 0.44993 0.45429 0.46255 0.46791 Eigenvalues --- 0.47077 0.47370 0.47977 0.48117 0.48266 Eigenvalues --- 0.48542 0.49879 0.50008 0.51254 0.52368 Eigenvalues --- 0.53505 0.53793 0.55664 0.57379 0.61165 Eigenvalues --- 0.65653 0.66520 1.28590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.57090894D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.15629020D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006813 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13146 0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00000 -0.00000 -2.23647 D15 -0.16932 0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00001 0.00001 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00001 -0.00001 -0.00811 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00001 0.00001 -0.92526 D31 1.22951 0.00000 0.00000 0.00001 0.00001 1.22952 D32 -3.00427 0.00000 0.00000 0.00001 0.00001 -3.00426 D33 -2.98642 0.00000 0.00000 0.00001 0.00001 -2.98642 D34 -0.83164 0.00000 0.00000 0.00001 0.00001 -0.83164 D35 1.21776 0.00000 0.00000 0.00001 0.00001 1.21777 D36 1.16959 0.00000 0.00000 0.00001 0.00001 1.16960 D37 -2.95881 0.00000 0.00000 0.00001 0.00001 -2.95881 D38 -0.90941 0.00000 0.00000 0.00001 0.00001 -0.90940 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00001 0.00001 -3.04000 D49 0.10127 0.00000 0.00000 0.00001 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00001 0.00001 1.18378 D51 -1.95812 0.00000 0.00000 0.00001 0.00001 -1.95812 D52 -0.93770 0.00000 0.00000 0.00001 0.00001 -0.93770 D53 2.20358 0.00000 0.00000 0.00001 0.00001 2.20359 D54 1.12645 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04741 D60 -3.11334 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84481 0.00000 0.00000 0.00003 0.00003 1.84484 D64 -1.29075 0.00000 0.00000 0.00003 0.00003 -1.29072 D65 -2.27493 0.00000 0.00000 0.00003 0.00003 -2.27490 D66 0.87269 0.00000 0.00000 0.00003 0.00003 0.87272 D67 -0.18639 0.00000 0.00000 0.00003 0.00003 -0.18636 D68 2.96123 0.00000 0.00000 0.00003 0.00003 2.96126 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07008 0.00000 0.00000 0.00008 0.00008 -3.07000 D90 0.07122 0.00000 0.00000 0.00008 0.00008 0.07130 D91 0.07351 0.00000 0.00000 0.00009 0.00009 0.07359 D92 -3.06838 0.00000 0.00000 0.00009 0.00009 -3.06830 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13958 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00001 -0.00001 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.408531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564467 2.599779 2 9 0 -3.557538 -0.955165 1.729980 3 9 0 -6.923261 -0.957172 -1.512619 4 8 0 -0.782794 0.322987 -1.210301 5 7 0 -2.190450 1.985945 0.815514 6 7 0 1.565182 -1.041350 0.233713 7 7 0 -1.982614 2.729240 -0.292354 8 7 0 -3.806259 3.454650 0.810964 9 7 0 8.666978 0.761109 -1.745538 10 6 0 -1.503974 -0.181582 -0.113337 11 6 0 -0.863025 -1.542995 0.272756 12 6 0 -1.380900 0.814005 1.059659 13 6 0 -2.968597 -0.394089 -0.487065 14 6 0 -0.774514 -2.470738 -0.935626 15 6 0 0.493431 -1.360982 0.887051 16 6 0 -3.929606 -0.773088 0.443018 17 6 0 -3.407211 -0.213365 -1.795955 18 6 0 2.658344 -0.932598 1.061964 19 6 0 -5.260549 -0.969015 0.133892 20 6 0 -4.733956 -0.399466 -2.159444 21 6 0 -3.286245 2.421642 1.449518 22 6 0 2.399020 -1.179793 2.382815 23 6 0 -5.637149 -0.774497 -1.182841 24 6 0 3.955743 -0.572926 0.480577 25 6 0 -2.976653 3.597023 -0.247188 26 6 0 5.120964 -0.528770 1.253746 27 6 0 4.036958 -0.265377 -0.881496 28 6 0 6.333021 -0.185336 0.687628 29 6 0 5.244318 0.078678 -1.459310 30 6 0 6.401056 0.120879 -0.675759 31 6 0 7.651066 0.474249 -1.265721 32 1 0 -1.516362 -1.984673 1.025804 33 1 0 -0.338567 1.115777 1.145150 34 1 0 -1.705180 0.377052 1.998906 35 1 0 -0.101491 -2.047721 -1.677009 36 1 0 -1.756181 -2.607105 -1.386146 37 1 0 -0.393854 -3.444412 -0.632675 38 1 0 -1.026773 1.259111 -1.300753 39 1 0 -2.679457 0.074484 -2.539663 40 1 0 -5.971760 -1.258674 0.891698 41 1 0 -5.066929 -0.258395 -3.176670 42 1 0 -3.653681 1.968012 2.354718 43 1 0 3.073733 -1.158525 3.221083 44 1 0 -3.098655 4.356347 -1.001245 45 1 0 5.086051 -0.768959 2.306763 46 1 0 3.137198 -0.299607 -1.477123 47 1 0 7.227848 -0.154889 1.291973 48 1 0 5.298161 0.315358 -2.512046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433320 0.000000 3 F 8.724050 4.673601 0.000000 4 O 4.518691 4.240062 6.279773 0.000000 5 N 4.941248 3.369763 6.040003 2.975038 0.000000 6 N 2.557699 5.337462 8.666627 3.075643 4.858784 7 N 5.852312 4.488324 6.284001 2.841170 1.350205 8 N 7.008631 4.511421 5.880384 4.799392 2.183564 9 N 9.328492 12.824336 15.686373 9.475052 11.222431 10 C 3.786679 2.865898 5.650505 1.406421 2.456051 11 C 2.829618 3.119206 6.344858 2.384907 3.809208 12 C 3.543419 2.883928 6.361717 2.398238 1.445137 13 C 4.970099 2.361556 4.124099 2.411432 2.822549 14 C 3.954053 4.140971 6.358529 2.807207 4.993334 15 C 1.743271 4.157591 7.805691 2.977144 4.290718 16 C 5.210164 1.351983 3.580555 3.719848 3.282633 17 C 6.197015 3.606256 3.605016 2.741939 3.624533 18 C 2.533473 6.251714 9.921504 4.310581 5.664754 19 C 6.520912 2.334082 2.340032 4.850404 4.315310 20 C 7.351538 4.101266 2.349995 4.127286 4.583664 21 C 5.785920 3.399277 5.780876 4.212631 1.338865 22 C 1.710317 5.996435 10.105884 5.029192 5.791509 23 C 7.462298 3.583567 1.340227 4.976946 4.846978 24 C 3.971408 7.626041 11.066761 5.110328 6.666010 25 C 6.972060 4.996903 6.157737 4.057083 2.083992 26 C 4.692397 8.702011 12.365261 6.453788 7.744199 27 C 4.963130 8.060520 11.000151 4.866651 6.835855 28 C 6.063433 9.975083 13.459786 7.382097 8.796612 29 C 6.277311 9.418761 12.211708 6.037199 8.005515 30 C 6.748422 10.301410 13.394027 7.206544 8.917194 31 C 8.171207 11.689749 14.646533 8.435398 10.172129 32 H 2.788450 2.392101 6.060851 3.295996 4.032918 33 H 3.236893 3.872028 7.397233 2.524679 2.072516 34 H 3.184697 2.297467 6.429568 3.339570 2.055345 35 H 4.386787 4.974487 6.910346 2.510427 5.181398 36 H 4.820700 3.960307 5.425587 3.092546 5.111947 37 H 3.909455 4.667696 7.042289 3.831217 5.900321 38 H 5.131470 4.526934 6.302807 0.971615 2.522106 39 H 6.390511 4.478957 4.486537 2.329439 3.892303 40 H 6.938938 2.573578 2.603267 5.817682 4.983138 41 H 8.298889 5.180633 2.589078 4.749571 5.408208 42 H 5.648176 2.990736 5.848346 4.863894 2.123798 43 H 2.442510 6.799889 11.062928 6.058452 6.586811 44 H 7.925291 5.990186 6.566780 4.655633 3.121579 45 H 4.421379 8.664812 12.603439 6.928594 7.922171 46 H 4.892387 7.452164 10.081989 3.978084 6.234081 47 H 6.760358 10.823901 14.448643 8.405957 9.670291 48 H 7.097903 9.901132 12.328072 6.218731 8.363182 6 7 8 9 10 6 N 0.000000 7 N 5.203936 0.000000 8 N 7.028485 2.251491 0.000000 9 N 7.589585 10.926989 13.014319 0.000000 10 C 3.206144 2.955339 4.401935 10.344129 0.000000 11 C 2.479790 4.452507 5.824839 10.010163 1.553489 12 C 3.578257 2.420356 3.594053 10.432247 1.543457 13 C 4.636121 3.281045 4.147210 11.760308 1.526419 14 C 2.980718 5.377088 6.881299 10.012121 2.539390 15 C 1.295247 4.924602 6.456271 8.845375 2.526141 16 C 5.505312 4.074046 4.245512 12.877013 2.557949 17 C 5.434133 3.598502 4.517699 12.113553 2.540576 18 C 1.375802 6.064794 7.816779 6.845027 4.389789 19 C 6.826844 4.960205 4.705550 14.159858 3.846171 20 C 6.768925 4.565600 4.953600 13.457462 3.829727 21 C 6.083324 2.197314 1.321087 12.483801 3.520765 22 C 2.309349 6.452580 7.902801 7.752270 4.739257 23 C 7.345162 5.140502 5.021265 14.397318 4.310281 24 C 2.448498 6.838552 8.750954 5.378752 5.505850 25 C 6.509534 1.320303 1.352110 12.077317 4.057654 26 C 3.734540 7.966547 9.785653 4.820136 6.773423 27 C 2.820550 6.749079 8.844155 4.820511 5.594552 28 C 4.865295 8.865941 10.773565 3.501915 7.877820 29 C 4.202003 7.785615 9.922916 3.501748 6.886132 30 C 5.056046 8.788428 10.840371 2.586256 7.930782 31 C 6.448513 9.941842 12.019389 1.159565 9.250559 32 H 3.318611 4.916900 5.905592 10.905048 2.132823 33 H 3.017975 2.715248 4.196057 9.464761 2.150605 34 H 3.977818 3.295395 3.911182 11.034039 2.194112 35 H 2.727900 5.317447 7.084589 9.207620 2.809716 36 H 4.013351 5.451993 6.765721 10.959757 2.750784 37 H 3.219186 6.383882 7.831070 10.051047 3.485418 38 H 3.790110 2.022815 4.123746 9.716719 1.926986 39 H 5.191691 3.547353 4.891003 11.394896 2.708208 40 H 7.568730 5.763568 5.187614 15.010902 4.704396 41 H 7.498574 5.172836 5.592603 13.845855 4.699421 42 H 6.386819 3.221634 2.148615 13.040988 3.915775 43 H 3.348707 7.281868 8.626954 7.722481 5.747014 44 H 7.239588 2.096557 2.144263 12.325171 4.891236 45 H 4.094905 8.304145 9.957382 5.620079 7.044879 46 H 2.438929 6.065481 8.218356 5.636988 4.838834 47 H 5.828509 9.780639 11.619451 3.483765 8.844225 48 H 4.828559 7.985208 10.187640 3.483555 7.229785 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054125 0.000000 15 C 1.500153 2.876366 3.848210 2.482216 0.000000 16 C 3.166333 3.065128 1.390048 3.838916 4.483976 17 C 3.538412 3.649103 1.392205 3.573092 4.871401 18 C 3.659982 4.400695 5.861054 4.259196 2.213810 19 C 4.436998 4.368968 2.443189 4.850108 5.816285 20 C 4.712469 4.803969 2.431742 4.633042 6.126273 21 C 4.793236 2.523257 3.432142 5.994421 5.376855 22 C 3.901949 4.473675 6.137170 4.769686 2.429282 23 C 5.049912 5.066340 2.783879 5.155925 6.497109 24 C 4.919832 5.544246 6.993911 5.289863 3.574053 25 C 5.581895 3.464025 3.998322 6.491617 6.157093 26 C 6.148099 6.641909 8.275842 6.581888 4.716047 27 C 5.193692 5.855454 7.017831 5.293091 4.109098 28 C 7.334742 7.787276 9.377824 7.640358 5.960094 29 C 6.552061 7.125968 8.283764 6.557446 5.490806 30 C 7.512325 8.003183 9.385691 7.633664 6.287950 31 C 8.884026 9.332697 10.683518 8.931534 7.696378 32 H 1.090418 2.802159 2.632056 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169265 2.625485 34 H 2.715769 1.085482 2.893257 4.193748 3.015108 35 H 2.153199 4.161216 3.517210 1.086993 2.720284 36 H 2.163796 4.222178 2.678757 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727183 38 H 3.217848 2.427976 2.676909 3.756158 3.736629 39 H 3.718247 3.897212 2.125164 3.560884 4.885709 40 H 5.153941 5.039862 3.415770 5.640885 6.466003 41 H 5.587624 5.716933 3.413997 5.323679 6.974749 42 H 4.944644 2.859099 3.758270 6.230447 5.516774 43 H 4.933408 5.329764 7.130532 5.814563 3.485205 44 H 6.436098 4.443669 4.779952 7.212144 7.011177 45 H 6.334652 6.773662 8.533660 6.910525 4.843369 46 H 4.539810 5.299868 6.186265 4.506497 3.702072 47 H 8.272113 8.666214 10.353245 8.623407 6.853538 48 H 7.012047 7.590493 8.540676 6.864752 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618883 6.743586 0.000000 19 C 1.380346 2.780320 7.973174 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410756 4.182223 6.836612 4.138273 4.804074 22 C 6.631721 7.218616 1.368576 7.985680 8.492371 23 C 2.357779 2.379790 8.595309 1.383275 1.382085 24 C 7.887978 7.715242 1.466499 9.231311 9.083538 25 C 4.525746 4.135592 7.347417 5.119581 4.766211 26 C 9.090093 9.062556 2.502870 10.451014 10.430054 27 C 8.091863 7.500306 2.474429 9.379220 8.864540 28 C 10.282354 10.051920 3.768525 11.633213 11.429333 29 C 9.407722 8.663000 3.750568 10.676525 10.014228 30 C 10.429449 9.877685 4.258802 11.740376 11.245469 31 C 11.772323 11.092314 5.685474 13.067200 12.447927 32 H 2.762485 3.830818 4.305385 3.980704 4.797041 33 H 4.117810 4.453459 3.631010 5.440120 5.704011 34 H 2.948166 4.200771 4.651170 4.234480 5.202724 35 H 4.557814 3.782432 4.045017 5.573047 4.940569 36 H 3.381306 2.936636 5.318388 4.156254 3.786661 37 H 4.560113 4.568720 4.300805 5.513614 5.517174 38 H 3.949305 2.842516 4.895519 4.994759 4.151076 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637940 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353261 4.695449 7.065862 4.017489 5.210528 43 H 7.544068 8.250250 2.210291 8.889709 9.512426 44 H 5.393281 4.648552 8.085346 5.858481 5.160755 45 H 9.206282 9.448623 2.733142 10.574191 10.794260 46 H 7.338313 6.552738 2.660253 8.577041 7.901303 47 H 11.206769 11.074438 4.640916 12.568373 12.452182 48 H 9.750323 8.750762 4.615147 10.960701 10.063730 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761446 8.801033 0.000000 24 C 7.896371 2.531834 9.738129 0.000000 25 C 2.087147 7.657203 5.202296 8.122575 0.000000 26 C 8.912038 3.017881 11.033328 1.399100 9.211209 27 C 8.141438 3.764933 9.692180 1.398722 8.031888 28 C 9.995354 4.397609 12.129746 2.417550 10.092084 29 C 9.312425 4.943823 10.918364 2.418300 9.023987 30 C 10.181067 5.202203 12.082103 2.792496 10.010428 31 C 11.436330 6.605426 13.347018 4.219187 11.123737 32 H 4.767351 4.221318 4.829443 5.677520 5.908324 33 H 3.238322 3.780984 6.088321 4.662024 3.880037 34 H 2.642337 4.406315 5.187481 5.937493 4.126717 35 H 6.316094 4.846445 5.701650 4.826110 6.494157 36 H 5.972469 5.788608 4.296707 6.344179 6.424794 37 H 6.863822 4.692742 5.909591 5.329517 7.510078 38 H 3.744421 5.590437 5.040341 5.599549 3.221469 39 H 4.668074 7.182961 3.362987 7.318938 4.213318 40 H 4.589976 8.502918 2.156410 9.959648 5.817691 41 H 5.635162 9.353996 2.137023 9.740789 5.274027 42 H 1.077115 6.822365 4.895899 8.238453 3.143559 43 H 7.510350 1.076282 9.768392 2.937898 8.441049 44 H 3.128021 8.504420 5.727346 8.732586 1.077061 45 H 9.000563 2.719320 11.276718 2.156613 9.517965 46 H 7.565120 4.027252 8.792115 2.139464 7.353614 47 H 10.826333 5.055486 13.115516 3.397027 10.980788 48 H 9.686199 5.882190 11.069579 3.398077 9.185393 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399007 1.397775 0.000000 31 C 3.708797 3.708969 2.447011 2.446710 1.426691 32 H 6.798949 6.118263 8.060074 7.492664 8.367448 33 H 5.702877 5.015985 6.812658 6.247190 7.051812 34 H 6.926183 6.456127 8.163847 7.768127 8.539937 35 H 6.178234 4.575626 7.103726 5.757311 6.927369 36 H 7.653995 6.268877 8.694866 7.498384 8.630589 37 H 6.517114 5.458962 7.590496 6.699587 7.673589 38 H 6.893232 5.304829 7.759295 6.383192 7.540479 39 H 8.694851 6.926417 9.576412 7.997086 9.269952 40 H 11.122606 10.212997 12.353192 11.537597 12.547776 41 H 11.112823 9.388750 12.037317 10.458716 11.743640 42 H 9.189149 8.637537 10.351344 9.863609 10.662712 43 H 2.908292 4.307745 4.241279 5.305486 5.281414 44 H 9.824027 8.502450 10.603570 9.386878 10.406231 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370071 3.318771 0.000000 34 H 9.909922 2.561313 1.772638 0.000000 35 H 8.162819 3.051400 4.245999 4.686544 0.000000 36 H 9.899775 2.502487 4.719845 4.512912 1.770738 37 H 8.970919 2.478188 4.894798 4.821658 1.768292 38 H 8.713330 4.021779 2.544919 3.482243 3.454396 39 H 10.416450 4.278490 4.487973 4.651814 3.448744 40 H 13.901038 4.516152 6.118425 4.701619 6.456076 41 H 12.881610 5.766051 6.551632 6.204171 5.486916 42 H 11.963955 4.685922 3.630336 2.540554 6.708129 43 H 6.614328 5.154682 4.596274 5.166209 5.904577 44 H 11.432285 6.842596 4.767221 5.174695 7.102939 45 H 4.570285 6.834521 5.859015 6.894123 6.664552 46 H 4.584599 5.546144 4.578271 5.999105 3.685778 47 H 2.667719 8.937570 7.673772 8.976731 8.131228 48 H 2.667346 8.015252 6.766717 8.330623 5.952954 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935347 4.792708 0.000000 39 H 3.061691 4.609036 2.381093 0.000000 40 H 4.977745 6.181764 5.966489 4.938706 0.000000 41 H 4.436604 6.201632 4.705821 2.493313 4.286128 42 H 6.206953 6.988943 4.556935 5.337558 4.233842 43 H 6.830302 5.665765 6.565525 8.234422 9.341146 44 H 7.102115 8.264602 3.738352 4.569115 6.585319 45 H 7.989524 6.769616 7.381995 9.192516 11.158737 46 H 5.410913 4.803251 4.449647 5.924728 9.460668 47 H 9.690122 8.521477 8.767005 10.624911 13.251725 48 H 7.718302 7.075800 6.508662 7.981301 11.877465 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.392875 7.468864 0.000000 44 H 5.468310 4.156283 9.291945 0.000000 45 H 11.550398 9.158396 2.244363 10.207894 0.000000 46 H 8.378416 8.120415 4.776495 7.796809 4.282069 47 H 13.082087 11.137496 4.688861 11.499860 2.448300 48 H 10.402211 10.322409 6.323700 9.440267 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900736 0.0620334 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4076588513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3678426426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000004 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1461. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1461. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000692 -0.000003366 -0.000001987 2 9 0.000000391 -0.000003353 -0.000000788 3 9 0.000000149 0.000000015 -0.000000509 4 8 -0.000000193 0.000001285 0.000000641 5 7 -0.000000649 -0.000001725 0.000003000 6 7 0.000000370 0.000000186 -0.000001400 7 7 -0.000000891 -0.000000280 0.000003723 8 7 -0.000001239 -0.000002551 0.000005022 9 7 -0.000000451 0.000004806 0.000000399 10 6 0.000000052 -0.000000265 0.000000006 11 6 0.000000387 -0.000000573 -0.000001854 12 6 -0.000000092 -0.000001879 0.000001334 13 6 0.000000052 -0.000000197 -0.000000201 14 6 0.000000625 0.000000986 -0.000003153 15 6 0.000000455 -0.000000930 -0.000001701 16 6 0.000000175 -0.000001762 -0.000000511 17 6 -0.000000148 0.000001434 0.000000145 18 6 0.000000345 -0.000000778 -0.000001346 19 6 0.000000270 -0.000001711 -0.000000690 20 6 -0.000000125 0.000001493 0.000000057 21 6 -0.000000483 -0.000002657 0.000003721 22 6 0.000000459 -0.000002352 -0.000001645 23 6 0.000000092 -0.000000054 -0.000000444 24 6 0.000000238 0.000000484 -0.000000939 25 6 -0.000000815 -0.000000312 0.000005446 26 6 0.000000137 -0.000000182 -0.000001033 27 6 -0.000000079 0.000002287 -0.000000603 28 6 -0.000000018 0.000000835 -0.000000315 29 6 -0.000000418 0.000003418 -0.000000337 30 6 -0.000000146 0.000002776 -0.000000377 31 6 0.000000044 0.000003962 -0.000000085 32 1 0.000000669 -0.000001811 -0.000002380 33 1 -0.000000213 -0.000001622 0.000001692 34 1 0.000000008 -0.000003187 0.000000757 35 1 0.000000410 0.000002192 -0.000002594 36 1 0.000000624 0.000001338 -0.000003163 37 1 0.000000910 0.000000725 -0.000004422 38 1 -0.000000573 0.000001440 0.000001949 39 1 -0.000000267 0.000002617 0.000000480 40 1 0.000000416 -0.000002929 -0.000001010 41 1 -0.000000241 0.000002768 0.000000239 42 1 -0.000000369 -0.000004136 0.000003016 43 1 0.000000549 -0.000003380 -0.000001710 44 1 -0.000001385 0.000000434 0.000006194 45 1 0.000000439 -0.000001584 -0.000001400 46 1 -0.000000031 0.000002854 -0.000000541 47 1 0.000000188 0.000000382 -0.000000699 48 1 -0.000000322 0.000004856 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000067 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 DE= 1.46D-11 DEPred=-2.41D-11 R=-6.04D-01 Trust test=-6.04D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00227 0.00329 0.00385 0.00618 Eigenvalues --- 0.00816 0.00996 0.01302 0.01393 0.01607 Eigenvalues --- 0.01709 0.01862 0.01916 0.02112 0.02122 Eigenvalues --- 0.02180 0.02188 0.02204 0.02224 0.02230 Eigenvalues --- 0.02233 0.02242 0.02256 0.02264 0.02285 Eigenvalues --- 0.02293 0.02316 0.02319 0.02332 0.02490 Eigenvalues --- 0.02537 0.02551 0.02998 0.03236 0.04031 Eigenvalues --- 0.04716 0.04959 0.05174 0.05243 0.05561 Eigenvalues --- 0.05672 0.05749 0.06018 0.06392 0.06396 Eigenvalues --- 0.07500 0.08145 0.08525 0.09351 0.12662 Eigenvalues --- 0.14947 0.15348 0.15592 0.15978 0.15989 Eigenvalues --- 0.15991 0.16001 0.16002 0.16003 0.16011 Eigenvalues --- 0.16019 0.16038 0.16070 0.16492 0.17079 Eigenvalues --- 0.17938 0.19507 0.20465 0.21886 0.22159 Eigenvalues --- 0.22697 0.22854 0.23079 0.23957 0.24038 Eigenvalues --- 0.24312 0.24467 0.24708 0.24971 0.25074 Eigenvalues --- 0.25205 0.25789 0.25950 0.27051 0.27961 Eigenvalues --- 0.28344 0.29402 0.29769 0.30105 0.31577 Eigenvalues --- 0.32353 0.33311 0.33921 0.34623 0.34969 Eigenvalues --- 0.34984 0.35037 0.35278 0.35363 0.35865 Eigenvalues --- 0.35933 0.35950 0.35979 0.36023 0.36058 Eigenvalues --- 0.36149 0.36309 0.36446 0.36495 0.36737 Eigenvalues --- 0.37469 0.41455 0.41764 0.42335 0.42935 Eigenvalues --- 0.43504 0.45007 0.45579 0.46309 0.46787 Eigenvalues --- 0.47108 0.47383 0.47952 0.48112 0.48269 Eigenvalues --- 0.48532 0.49750 0.50024 0.51284 0.52456 Eigenvalues --- 0.53473 0.53783 0.55689 0.57382 0.61331 Eigenvalues --- 0.65696 0.66547 1.28638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.78172133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39721 0.60279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 0.00000 3.29431 R2 3.23203 -0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 0.00000 1.91278 A20 1.88401 0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 0.00000 2.07563 A47 2.20751 0.00000 -0.00000 0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 -0.00000 0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 0.00000 0.00000 -0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 -0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 -0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 0.00000 -0.00000 -0.00462 D21 3.13133 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00811 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D30 -0.92526 -0.00000 -0.00000 0.00000 -0.00000 -0.92527 D31 1.22952 -0.00000 -0.00000 0.00000 -0.00000 1.22951 D32 -3.00426 -0.00000 -0.00000 0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 -0.00000 -0.83164 D35 1.21777 -0.00000 -0.00000 0.00000 -0.00000 1.21776 D36 1.16960 -0.00000 -0.00000 0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 0.00000 -0.00000 -2.95881 D38 -0.90940 -0.00000 -0.00000 0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20359 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 0.00000 -0.00000 -1.04232 D58 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D59 1.04741 0.00000 -0.00000 0.00000 -0.00000 1.04741 D60 -3.11334 -0.00000 -0.00000 0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 0.00000 -0.00000 1.07045 D62 -1.02361 -0.00000 -0.00000 0.00000 -0.00000 -1.02361 D63 1.84484 -0.00000 -0.00002 0.00000 -0.00002 1.84483 D64 -1.29072 -0.00000 -0.00002 0.00000 -0.00002 -1.29073 D65 -2.27490 -0.00000 -0.00002 0.00000 -0.00002 -2.27492 D66 0.87272 -0.00000 -0.00002 0.00000 -0.00002 0.87271 D67 -0.18636 -0.00000 -0.00002 0.00000 -0.00002 -0.18638 D68 2.96126 -0.00000 -0.00002 0.00000 -0.00002 2.96125 D69 0.00562 -0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 0.00000 -0.00000 3.13577 D78 -0.00300 0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 -0.00001 -0.00000 -0.00001 -3.13943 D87 -3.13991 0.00000 0.00001 0.00000 0.00001 -3.13990 D88 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.07000 -0.00000 -0.00005 -0.00000 -0.00005 -3.07005 D90 0.07130 -0.00000 -0.00005 -0.00000 -0.00005 0.07125 D91 0.07359 -0.00000 -0.00005 -0.00000 -0.00005 0.07354 D92 -3.06830 -0.00000 -0.00005 -0.00000 -0.00006 -3.06835 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13958 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00001 -0.00000 -0.00001 0.00739 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13390 0.00000 -0.00001 -0.00000 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000283 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.416179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746707 -1.564444 2.599773 2 9 0 -3.557540 -0.955192 1.729970 3 9 0 -6.923258 -0.957177 -1.512634 4 8 0 -0.782797 0.323011 -1.210291 5 7 0 -2.190470 1.985941 0.815536 6 7 0 1.565187 -1.041343 0.233705 7 7 0 -1.982637 2.729246 -0.292326 8 7 0 -3.806285 3.454639 0.811000 9 7 0 8.667001 0.761051 -1.745545 10 6 0 -1.503977 -0.181573 -0.113334 11 6 0 -0.863020 -1.542985 0.272746 12 6 0 -1.380913 0.814004 1.059672 13 6 0 -2.968599 -0.394084 -0.487068 14 6 0 -0.774505 -2.470717 -0.935644 15 6 0 0.493435 -1.360970 0.887043 16 6 0 -3.929606 -0.773101 0.443010 17 6 0 -3.407211 -0.213346 -1.795956 18 6 0 2.658347 -0.932586 1.061958 19 6 0 -5.260548 -0.969032 0.133879 20 6 0 -4.733955 -0.399450 -2.159449 21 6 0 -3.286265 2.421629 1.449545 22 6 0 2.399020 -1.179770 2.382810 23 6 0 -5.637147 -0.774499 -1.182852 24 6 0 3.955750 -0.572924 0.480571 25 6 0 -2.976679 3.597026 -0.247151 26 6 0 5.120958 -0.528706 1.253756 27 6 0 4.036983 -0.265452 -0.881517 28 6 0 6.333019 -0.185287 0.687638 29 6 0 5.244346 0.078588 -1.459332 30 6 0 6.401072 0.120851 -0.675766 31 6 0 7.651086 0.474204 -1.265728 32 1 0 -1.516355 -1.984674 1.025792 33 1 0 -0.338582 1.115782 1.145170 34 1 0 -1.705193 0.377039 1.998913 35 1 0 -0.101485 -2.047689 -1.677024 36 1 0 -1.756172 -2.607086 -1.386164 37 1 0 -0.393838 -3.444392 -0.632702 38 1 0 -1.026783 1.259135 -1.300736 39 1 0 -2.679458 0.074517 -2.539659 40 1 0 -5.971759 -1.258705 0.891680 41 1 0 -5.066927 -0.258367 -3.176673 42 1 0 -3.653699 1.967990 2.354742 43 1 0 3.073731 -1.158500 3.221080 44 1 0 -3.098686 4.356355 -1.001202 45 1 0 5.086032 -0.768831 2.306787 46 1 0 3.137233 -0.299728 -1.477157 47 1 0 7.227835 -0.154791 1.291996 48 1 0 5.298203 0.315209 -2.512081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724049 4.673601 0.000000 4 O 4.518679 4.240063 6.279773 0.000000 5 N 4.941229 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337468 8.666631 3.075650 4.858800 7 N 5.852293 4.488327 6.283996 2.841170 1.350205 8 N 7.008612 4.511429 5.880385 4.799395 2.183564 9 N 9.328493 12.824356 15.686387 9.475076 11.222485 10 C 3.786669 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543401 2.883931 6.361716 2.398238 1.445137 13 C 4.970093 2.361557 4.124099 2.411432 2.822549 14 C 3.954060 4.140966 6.358529 2.807208 4.993334 15 C 1.743271 4.157593 7.805692 2.977141 4.290719 16 C 5.210159 1.351983 3.580555 3.719849 3.282634 17 C 6.197010 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251720 9.921507 4.310582 5.664764 19 C 6.520910 2.334081 2.340032 4.850404 4.315310 20 C 7.351535 4.101266 2.349995 4.127287 4.583660 21 C 5.785902 3.399286 5.780878 4.212633 1.338865 22 C 1.710317 5.996435 10.105884 5.029184 5.791502 23 C 7.462296 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626050 11.066767 5.110337 6.666034 25 C 6.972041 4.996909 6.157735 4.057084 2.083992 26 C 4.692397 8.702011 12.365260 6.453780 7.744189 27 C 4.963132 8.060545 11.000167 4.866689 6.835929 28 C 6.063433 9.975087 13.459788 7.382096 8.796616 29 C 6.277312 9.418787 12.211726 6.037236 8.005592 30 C 6.748423 10.301426 13.394038 7.206564 8.917238 31 C 8.171207 11.689768 14.646546 8.435420 10.172179 32 H 2.788451 2.392099 6.060855 3.295995 4.032918 33 H 3.236870 3.872029 7.397232 2.524681 2.072517 34 H 3.184683 2.297468 6.429564 3.339570 2.055344 35 H 4.386793 4.974482 6.910342 2.510428 5.181398 36 H 4.820706 3.960300 5.425585 3.092549 5.111946 37 H 3.909468 4.667691 7.042289 3.831217 5.900321 38 H 5.131455 4.526936 6.302806 0.971615 2.522106 39 H 6.390506 4.478958 4.486537 2.329439 3.892298 40 H 6.938937 2.573578 2.603267 5.817683 4.983139 41 H 8.298886 5.180634 2.589078 4.749571 5.408203 42 H 5.648159 2.990749 5.848352 4.863897 2.123798 43 H 2.442509 6.799889 11.062928 6.058443 6.586802 44 H 7.925272 5.990191 6.566776 4.655634 3.121579 45 H 4.421377 8.664801 12.603432 6.928572 7.922126 46 H 4.892390 7.452199 10.082012 3.978147 6.234191 47 H 6.760357 10.823899 14.448641 8.405949 9.670275 48 H 7.097906 9.901166 12.328096 6.218784 8.363289 6 7 8 9 10 6 N 0.000000 7 N 5.203952 0.000000 8 N 7.028502 2.251491 0.000000 9 N 7.589587 10.927051 13.014384 0.000000 10 C 3.206152 2.955338 4.401937 10.344151 0.000000 11 C 2.479791 4.452506 5.824841 10.010165 1.553489 12 C 3.578273 2.420356 3.594054 10.432288 1.543457 13 C 4.636127 3.281042 4.147212 11.760327 1.526419 14 C 2.980712 5.377087 6.881301 10.012108 2.539390 15 C 1.295247 4.924603 6.456273 8.845376 2.526140 16 C 5.505317 4.074045 4.245517 12.877031 2.557949 17 C 5.434137 3.598494 4.517698 12.113571 2.540576 18 C 1.375802 6.064804 7.816789 6.845028 4.389792 19 C 6.826848 4.960203 4.705555 14.159875 3.846171 20 C 6.768929 4.565592 4.953599 13.457477 3.829727 21 C 6.083341 2.197314 1.321087 12.483858 3.520767 22 C 2.309349 6.452572 7.902793 7.752271 4.739253 23 C 7.345166 5.140497 5.021267 14.397333 4.310281 24 C 2.448499 6.838578 8.750979 5.378753 5.505860 25 C 6.509550 1.320303 1.352110 12.077385 4.057655 26 C 3.734542 7.966536 9.785639 4.820136 6.773419 27 C 2.820550 6.749162 8.844237 4.820511 5.594584 28 C 4.865296 8.865945 10.773568 3.501916 7.877822 29 C 4.202003 7.785704 9.923006 3.501748 6.886164 30 C 5.056047 8.788477 10.840422 2.586256 7.930800 31 C 6.448515 9.941899 12.019448 1.159565 9.250580 32 H 3.318610 4.916899 5.905594 10.905047 2.132823 33 H 3.017995 2.715250 4.196056 9.464809 2.150606 34 H 3.977833 3.295395 3.911182 11.034077 2.194111 35 H 2.727896 5.317447 7.084591 9.207609 2.809716 36 H 4.013347 5.451991 6.765723 10.959746 2.750784 37 H 3.219174 6.383882 7.831072 10.051019 3.485418 38 H 3.790121 2.022814 4.123748 9.716759 1.926986 39 H 5.191696 3.547344 4.891000 11.394915 2.708208 40 H 7.568734 5.763568 5.187620 15.010918 4.704396 41 H 7.498578 5.172826 5.592600 13.845870 4.699421 42 H 6.386835 3.221634 2.148615 13.041039 3.915779 43 H 3.348707 7.281858 8.626943 7.722481 5.747009 44 H 7.239604 2.096557 2.144263 12.325244 4.891237 45 H 4.094909 8.304097 9.957328 5.620079 7.044862 46 H 2.438928 6.065606 8.218477 5.636988 4.838884 47 H 5.828511 9.780622 11.619430 3.483766 8.844219 48 H 4.828559 7.985332 10.187766 3.483556 7.229829 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054124 0.000000 15 C 1.500153 2.876368 3.848210 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838913 4.483977 17 C 3.538414 3.649101 1.392205 3.573095 4.871402 18 C 3.659983 4.400705 5.861057 4.259194 2.213810 19 C 4.436998 4.368967 2.443189 4.850105 5.816287 20 C 4.712471 4.803967 2.431742 4.633043 6.126274 21 C 4.793239 2.523257 3.432145 5.994424 5.376857 22 C 3.901948 4.473670 6.137168 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155924 6.497111 24 C 4.919833 5.544267 6.993919 5.289857 3.574053 25 C 5.581896 3.464025 3.998323 6.491618 6.157094 26 C 6.148101 6.641902 8.275839 6.581896 4.716048 27 C 5.193693 5.855513 7.017856 5.293065 4.109099 28 C 7.334744 7.787281 9.377826 7.640362 5.960095 29 C 6.552063 7.126028 8.283790 6.557421 5.490807 30 C 7.512327 8.003217 9.385707 7.633653 6.287952 31 C 8.884028 9.332735 10.683536 8.931522 7.696379 32 H 1.090418 2.802158 2.632058 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625487 34 H 2.715769 1.085482 2.893255 4.193748 3.015112 35 H 2.153199 4.161217 3.517207 1.086993 2.720285 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427977 2.676908 3.756159 3.736627 39 H 3.718250 3.897209 2.125164 3.560889 4.885709 40 H 5.153940 5.039862 3.415770 5.640880 6.466004 41 H 5.587627 5.716931 3.413998 5.323682 6.974750 42 H 4.944647 2.859099 3.758276 6.230451 5.516777 43 H 4.933407 5.329757 7.130528 5.814566 3.485204 44 H 6.436099 4.443669 4.779951 7.212145 7.011177 45 H 6.334655 6.773628 8.533647 6.910547 4.843372 46 H 4.539810 5.299956 6.186304 4.506453 3.702073 47 H 8.272116 8.666204 10.353241 8.623418 6.853539 48 H 7.012048 7.590573 8.540713 6.864715 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618887 6.743588 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410763 4.182224 6.836622 4.138279 4.804074 22 C 6.631721 7.218613 1.368576 7.985680 8.492370 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715249 1.466499 9.231318 9.083543 25 C 4.525749 4.135588 7.347426 5.119583 4.766206 26 C 9.090091 9.062553 2.502870 10.451013 10.430052 27 C 8.091886 7.500329 2.474429 9.379239 8.864559 28 C 10.282356 10.051921 3.768526 11.633216 11.429334 29 C 9.407746 8.663024 3.750569 10.676546 10.014249 30 C 10.429464 9.877698 4.258803 11.740389 11.245481 31 C 11.772340 11.092331 5.685474 13.067215 12.447941 32 H 2.762486 3.830822 4.305384 3.980706 4.797045 33 H 4.117811 4.453458 3.631022 5.440120 5.704010 34 H 2.948164 4.200768 4.651182 4.234478 5.202721 35 H 4.557810 3.782431 4.045016 5.573042 4.940567 36 H 3.381301 2.936640 5.318386 4.156249 3.786663 37 H 4.560110 4.568723 4.300799 5.513612 5.517177 38 H 3.949306 2.842513 4.895523 4.994758 4.151074 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637944 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353271 4.695452 7.065873 4.017498 5.210532 43 H 7.544067 8.250247 2.210291 8.889708 9.512423 44 H 5.393283 4.648547 8.085355 5.858482 5.160748 45 H 9.206271 9.448611 2.733142 10.574182 10.794250 46 H 7.338347 6.552773 2.660254 8.577069 7.901332 47 H 11.206766 11.074434 4.640916 12.568371 12.452179 48 H 9.750356 8.750796 4.615148 10.960729 10.063760 21 22 23 24 25 21 C 0.000000 22 C 6.794375 0.000000 23 C 4.761449 8.801032 0.000000 24 C 7.896394 2.531834 9.738135 0.000000 25 C 2.087146 7.657194 5.202294 8.122600 0.000000 26 C 8.912026 3.017879 11.033327 1.399100 9.211195 27 C 8.141512 3.764935 9.692199 1.398722 8.031974 28 C 9.995356 4.397608 12.129748 2.417550 10.092086 29 C 9.312505 4.943825 10.918383 2.418300 9.024081 30 C 10.181111 5.202204 12.082115 2.792497 10.010480 31 C 11.436381 6.605426 13.347032 4.219188 11.123799 32 H 4.767353 4.221318 4.829447 5.677520 5.908325 33 H 3.238320 3.780975 6.088320 4.662049 3.880037 34 H 2.642336 4.406314 5.187478 5.937514 4.126717 35 H 6.316096 4.846448 5.701647 4.826106 6.494158 36 H 5.972471 5.788611 4.296706 6.344175 6.424795 37 H 6.863824 4.692747 5.909592 5.329504 7.510078 38 H 3.744422 5.590429 5.040339 5.599565 3.221471 39 H 4.668072 7.182957 3.362987 7.318944 4.213312 40 H 4.589983 8.502919 2.156410 9.959655 5.817694 41 H 5.635160 9.353994 2.137023 9.740794 5.274020 42 H 1.077115 6.822359 4.895905 8.238475 3.143558 43 H 7.510340 1.076282 9.768391 2.937898 8.441038 44 H 3.128021 8.504410 5.727343 8.732612 1.077061 45 H 9.000514 2.719317 11.276710 2.156614 9.517910 46 H 7.565229 4.027255 8.792142 2.139464 7.353742 47 H 10.826314 5.055484 13.115513 3.397027 10.980766 48 H 9.686309 5.882192 11.069606 3.398077 9.185527 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060075 7.492661 8.367447 33 H 5.702868 5.016058 6.812663 6.247263 7.051853 34 H 6.926181 6.456180 8.163854 7.768181 8.539969 35 H 6.178244 4.575600 7.103732 5.757287 6.927361 36 H 7.654002 6.268856 8.694870 7.498363 8.630581 37 H 6.517125 5.458914 7.590499 6.699540 7.673566 38 H 6.893223 5.304887 7.759296 6.383252 7.540511 39 H 8.694847 6.926441 9.576413 7.997112 9.269965 40 H 11.122606 10.213015 12.353195 11.537618 12.547788 41 H 11.112821 9.388768 12.037317 10.458736 11.743651 42 H 9.189138 8.637605 10.351347 9.863681 10.662753 43 H 2.908288 4.307748 4.241277 5.305489 5.281415 44 H 9.824012 8.502540 10.603573 9.386978 10.406286 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370116 3.318769 0.000000 34 H 9.909959 2.561311 1.772637 0.000000 35 H 8.162810 3.051400 4.246003 4.686545 0.000000 36 H 9.899765 2.502486 4.719847 4.512909 1.770738 37 H 8.970893 2.478189 4.894799 4.821658 1.768292 38 H 8.713366 4.021779 2.544922 3.482243 3.454396 39 H 10.416467 4.278495 4.487972 4.651811 3.448745 40 H 13.901053 4.516153 6.118425 4.701617 6.456071 41 H 12.881623 5.766057 6.551630 6.204167 5.486915 42 H 11.964002 4.685926 3.630334 2.540553 6.708132 43 H 6.614328 5.154681 4.596263 5.166207 5.904581 44 H 11.432351 6.842597 4.767222 5.174695 7.102939 45 H 4.570285 6.834525 5.858972 6.894095 6.664575 46 H 4.584599 5.546140 4.578379 5.999181 3.685730 47 H 2.667719 8.937572 7.673760 8.976724 8.131241 48 H 2.667346 8.015248 6.766812 8.330693 5.952918 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935348 4.792708 0.000000 39 H 3.061700 4.609042 2.381089 0.000000 40 H 4.977738 6.181760 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206956 6.988947 4.556937 5.337559 4.233853 43 H 6.830304 5.665771 6.565515 8.234417 9.341147 44 H 7.102116 8.264602 3.738352 4.569107 6.585321 45 H 7.989544 6.769653 7.381962 9.192503 11.158729 46 H 5.410876 4.803173 4.449742 5.924766 9.460695 47 H 9.690133 8.521493 8.766993 10.624906 13.251723 48 H 7.718270 7.075732 6.508748 7.981338 11.877492 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392872 7.468855 0.000000 44 H 5.468301 4.156283 9.291933 0.000000 45 H 11.550389 9.158350 2.244354 10.207837 0.000000 46 H 8.378442 8.120514 4.776500 7.796943 4.282069 47 H 13.082084 11.137478 4.688857 11.499836 2.448299 48 H 10.402239 10.322509 6.323704 9.440411 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067206855 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669044854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000656 -0.000003280 -0.000002070 2 9 0.000000379 -0.000003336 -0.000000880 3 9 0.000000047 0.000000000 -0.000000546 4 8 -0.000000265 0.000001452 0.000000635 5 7 -0.000000230 -0.000001689 0.000002616 6 7 0.000000243 0.000000112 -0.000001369 7 7 -0.000001148 -0.000000362 0.000004289 8 7 -0.000001228 -0.000001922 0.000004804 9 7 -0.000000529 0.000004801 0.000000430 10 6 -0.000000054 -0.000000258 0.000000056 11 6 0.000000492 -0.000000595 -0.000001781 12 6 -0.000000257 -0.000001687 0.000001363 13 6 -0.000000027 -0.000000249 -0.000000177 14 6 0.000000596 0.000001014 -0.000003080 15 6 0.000000393 -0.000001051 -0.000001733 16 6 0.000000372 -0.000001703 -0.000000552 17 6 -0.000000064 0.000001392 0.000000251 18 6 0.000000438 -0.000000655 -0.000001291 19 6 0.000000259 -0.000001712 -0.000000640 20 6 -0.000000065 0.000001516 -0.000000020 21 6 -0.000000337 -0.000003090 0.000003712 22 6 0.000000534 -0.000002460 -0.000001714 23 6 0.000000098 -0.000000057 -0.000000398 24 6 0.000000081 0.000000464 -0.000000963 25 6 -0.000000836 -0.000000539 0.000005215 26 6 0.000000267 -0.000000213 -0.000001050 27 6 -0.000000070 0.000002351 -0.000000567 28 6 0.000000087 0.000000855 -0.000000580 29 6 -0.000000306 0.000003484 -0.000000304 30 6 -0.000000284 0.000002685 -0.000000121 31 6 0.000000166 0.000004011 -0.000000137 32 1 0.000000651 -0.000001809 -0.000002398 33 1 -0.000000290 -0.000001651 0.000001648 34 1 0.000000062 -0.000003163 0.000000777 35 1 0.000000420 0.000002199 -0.000002601 36 1 0.000000601 0.000001330 -0.000003188 37 1 0.000000916 0.000000711 -0.000004426 38 1 -0.000000478 0.000001378 0.000001894 39 1 -0.000000295 0.000002591 0.000000470 40 1 0.000000399 -0.000002918 -0.000001002 41 1 -0.000000247 0.000002756 0.000000232 42 1 -0.000000467 -0.000004242 0.000003222 43 1 0.000000598 -0.000003404 -0.000001675 44 1 -0.000001411 0.000000442 0.000006228 45 1 0.000000404 -0.000001654 -0.000001339 46 1 -0.000000076 0.000002905 -0.000000551 47 1 0.000000143 0.000000328 -0.000000737 48 1 -0.000000337 0.000004922 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000073 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 33 DE= -2.14D-11 DEPred=-3.42D-11 R= 6.26D-01 Trust test= 6.26D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.00247 0.00364 0.00426 0.00624 Eigenvalues --- 0.00821 0.00996 0.01280 0.01429 0.01608 Eigenvalues --- 0.01723 0.01864 0.01920 0.02112 0.02122 Eigenvalues --- 0.02180 0.02187 0.02206 0.02224 0.02229 Eigenvalues --- 0.02234 0.02241 0.02256 0.02267 0.02285 Eigenvalues --- 0.02294 0.02316 0.02320 0.02332 0.02486 Eigenvalues --- 0.02536 0.02551 0.02936 0.03238 0.04003 Eigenvalues --- 0.04800 0.04948 0.05118 0.05201 0.05558 Eigenvalues --- 0.05669 0.05747 0.06062 0.06346 0.06394 Eigenvalues --- 0.07493 0.08132 0.08590 0.09330 0.12725 Eigenvalues --- 0.14821 0.15314 0.15600 0.15976 0.15986 Eigenvalues --- 0.15991 0.16001 0.16002 0.16003 0.16013 Eigenvalues --- 0.16019 0.16038 0.16070 0.16553 0.17096 Eigenvalues --- 0.17879 0.19449 0.20433 0.21881 0.22155 Eigenvalues --- 0.22578 0.22850 0.23105 0.23912 0.24010 Eigenvalues --- 0.24305 0.24404 0.24709 0.24974 0.25079 Eigenvalues --- 0.25206 0.25790 0.25937 0.26950 0.27846 Eigenvalues --- 0.28337 0.29381 0.29619 0.30133 0.31404 Eigenvalues --- 0.32368 0.33349 0.33921 0.34626 0.34977 Eigenvalues --- 0.34987 0.35039 0.35262 0.35378 0.35872 Eigenvalues --- 0.35936 0.35943 0.35975 0.36024 0.36062 Eigenvalues --- 0.36159 0.36287 0.36435 0.36492 0.36760 Eigenvalues --- 0.37572 0.41417 0.41715 0.42317 0.42936 Eigenvalues --- 0.43506 0.44986 0.45366 0.46283 0.46793 Eigenvalues --- 0.47180 0.47396 0.48030 0.48111 0.48294 Eigenvalues --- 0.48543 0.49960 0.50066 0.51323 0.52573 Eigenvalues --- 0.53581 0.53806 0.55713 0.57368 0.61175 Eigenvalues --- 0.65703 0.66483 1.28554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-9.26562780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39791 0.60209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 -0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 -0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 0.00000 1.89112 A25 1.95424 0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 -0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05995 0.00000 -0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 -0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 -0.00000 0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 -0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 0.00000 2.10746 A59 2.25150 0.00000 -0.00000 0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 0.00000 -0.00000 0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 0.00000 -0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 0.00000 -0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 -0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 0.00000 -0.00000 0.00000 -0.00000 3.13147 D13 1.97097 0.00000 -0.00000 0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 -0.00000 0.00000 -0.00000 -2.23646 D15 -0.16931 -0.00000 -0.00000 0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 -0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 -0.00000 0.00000 0.13198 D20 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 -0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 -0.00000 0.00001 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00001 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00001 -0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00001 -0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00001 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00001 -0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00001 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00001 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00001 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00001 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04000 D49 0.10128 0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04741 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 0.00000 0.00001 -0.00001 0.00000 1.84483 D64 -1.29073 0.00000 0.00001 -0.00001 -0.00000 -1.29074 D65 -2.27492 0.00000 0.00001 -0.00001 0.00000 -2.27492 D66 0.87271 0.00000 0.00001 -0.00001 -0.00000 0.87270 D67 -0.18638 0.00000 0.00001 -0.00001 0.00000 -0.18638 D68 2.96125 0.00000 0.00001 -0.00001 -0.00000 2.96124 D69 0.00562 0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13577 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07005 0.00000 0.00003 0.00000 0.00004 -3.07001 D90 0.07125 0.00000 0.00003 0.00000 0.00003 0.07128 D91 0.07354 0.00000 0.00003 0.00000 0.00004 0.07358 D92 -3.06835 0.00000 0.00003 0.00000 0.00004 -3.06831 D93 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.767618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564432 2.599783 2 9 0 -3.557544 -0.955191 1.729970 3 9 0 -6.923252 -0.957186 -1.512645 4 8 0 -0.782794 0.323010 -1.210286 5 7 0 -2.190474 1.985944 0.815532 6 7 0 1.565188 -1.041342 0.233712 7 7 0 -1.982636 2.729248 -0.292329 8 7 0 -3.806292 3.454639 0.810984 9 7 0 8.666997 0.761049 -1.745557 10 6 0 -1.503977 -0.181572 -0.113329 11 6 0 -0.863019 -1.542983 0.272757 12 6 0 -1.380917 0.814008 1.059674 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774503 -2.470719 -0.935630 15 6 0 0.493436 -1.360964 0.887052 16 6 0 -3.929607 -0.773103 0.443008 17 6 0 -3.407206 -0.213350 -1.795956 18 6 0 2.658349 -0.932583 1.061963 19 6 0 -5.260547 -0.969036 0.133874 20 6 0 -4.733948 -0.399456 -2.159453 21 6 0 -3.286274 2.421631 1.449535 22 6 0 2.399023 -1.179760 2.382817 23 6 0 -5.637143 -0.774506 -1.182859 24 6 0 3.955750 -0.572924 0.480573 25 6 0 -2.976678 3.597027 -0.247161 26 6 0 5.120968 -0.528744 1.253746 27 6 0 4.036973 -0.265415 -0.881508 28 6 0 6.333027 -0.185326 0.687625 29 6 0 5.244335 0.078625 -1.459326 30 6 0 6.401069 0.120850 -0.675771 31 6 0 7.651082 0.474203 -1.265737 32 1 0 -1.516354 -1.984669 1.025804 33 1 0 -0.338587 1.115786 1.145176 34 1 0 -1.705201 0.377046 1.998916 35 1 0 -0.101485 -2.047693 -1.677013 36 1 0 -1.756171 -2.607092 -1.386148 37 1 0 -0.393834 -3.444392 -0.632684 38 1 0 -1.026780 1.259133 -1.300733 39 1 0 -2.679450 0.074513 -2.539658 40 1 0 -5.971760 -1.258708 0.891673 41 1 0 -5.066917 -0.258376 -3.176679 42 1 0 -3.653712 1.967993 2.354729 43 1 0 3.073734 -1.158484 3.221086 44 1 0 -3.098682 4.356355 -1.001214 45 1 0 5.086049 -0.768901 2.306770 46 1 0 3.137216 -0.299662 -1.477140 47 1 0 7.227851 -0.154860 1.291974 48 1 0 5.298183 0.315274 -2.512070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433323 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518677 4.240063 6.279773 0.000000 5 N 4.941232 3.369770 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666629 3.075647 4.858803 7 N 5.852293 4.488331 6.283999 2.841170 1.350205 8 N 7.008616 4.511431 5.880382 4.799393 2.183564 9 N 9.328493 12.824359 15.686378 9.475070 11.222487 10 C 3.786670 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344859 2.384907 3.809208 12 C 3.543404 2.883932 6.361716 2.398239 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822549 14 C 3.954060 4.140962 6.358525 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977139 4.290720 16 C 5.210165 1.351983 3.580556 3.719849 3.282636 17 C 6.197013 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251726 9.921507 4.310579 5.664769 19 C 6.520916 2.334081 2.340032 4.850404 4.315312 20 C 7.351538 4.101266 2.349995 4.127286 4.583659 21 C 5.785908 3.399287 5.780876 4.212632 1.338865 22 C 1.710317 5.996443 10.105888 5.029181 5.791506 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626055 11.066764 5.110333 6.666039 25 C 6.972042 4.996913 6.157739 4.057084 2.083992 26 C 4.692397 8.702023 12.365262 6.453785 7.744215 27 C 4.963131 8.060540 11.000155 4.866672 6.835909 28 C 6.063433 9.975098 13.459789 7.382099 8.796638 29 C 6.277311 9.418782 12.211713 6.037221 8.005575 30 C 6.748423 10.301429 13.394031 7.206558 8.917240 31 C 8.171208 11.689771 14.646538 8.435414 10.172181 32 H 2.788453 2.392099 6.060858 3.295996 4.032917 33 H 3.236869 3.872030 7.397232 2.524681 2.072517 34 H 3.184689 2.297468 6.429564 3.339570 2.055344 35 H 4.386794 4.974479 6.910335 2.510428 5.181398 36 H 4.820705 3.960293 5.425581 3.092553 5.111947 37 H 3.909468 4.667689 7.042288 3.831218 5.900321 38 H 5.131453 4.526937 6.302806 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892296 40 H 6.938944 2.573578 2.603267 5.817682 4.983141 41 H 8.298889 5.180633 2.589078 4.749570 5.408202 42 H 5.648167 2.990748 5.848345 4.863895 2.123798 43 H 2.442510 6.799898 11.062932 6.058439 6.586805 44 H 7.925272 5.990195 6.566782 4.655633 3.121579 45 H 4.421379 8.664820 12.603440 6.928584 7.922168 46 H 4.892388 7.452186 10.081995 3.978116 6.234149 47 H 6.760358 10.823914 14.448645 8.405956 9.670309 48 H 7.097904 9.901156 12.328078 6.218761 8.363256 6 7 8 9 10 6 N 0.000000 7 N 5.203952 0.000000 8 N 7.028505 2.251491 0.000000 9 N 7.589586 10.927047 13.014387 0.000000 10 C 3.206152 2.955339 4.401936 10.344148 0.000000 11 C 2.479790 4.452507 5.824840 10.010163 1.553489 12 C 3.578278 2.420356 3.594054 10.432292 1.543457 13 C 4.636126 3.281045 4.147210 11.760322 1.526419 14 C 2.980711 5.377088 6.881299 10.012105 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074049 4.245517 12.877029 2.557949 17 C 5.434135 3.598496 4.517693 12.113561 2.540576 18 C 1.375802 6.064805 7.816795 6.845028 4.389793 19 C 6.826848 4.960207 4.705554 14.159871 3.846171 20 C 6.768927 4.565595 4.953594 13.457466 3.829727 21 C 6.083345 2.197314 1.321087 12.483862 3.520766 22 C 2.309349 6.452572 7.902800 7.752271 4.739254 23 C 7.345164 5.140501 5.021264 14.397325 4.310281 24 C 2.448498 6.838578 8.750985 5.378753 5.505860 25 C 6.509551 1.320303 1.352110 12.077381 4.057656 26 C 3.734541 7.966558 9.785670 4.820136 6.773427 27 C 2.820550 6.749136 8.844214 4.820512 5.594573 28 C 4.865295 8.865964 10.773595 3.501916 7.877828 29 C 4.202003 7.785679 9.922984 3.501749 6.886154 30 C 5.056046 8.788475 10.840425 2.586257 7.930798 31 C 6.448514 9.941896 12.019451 1.159565 9.250578 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018000 2.715249 4.196057 9.464815 2.150606 34 H 3.977840 3.295395 3.911182 11.034085 2.194111 35 H 2.727895 5.317447 7.084587 9.207606 2.809715 36 H 4.013346 5.451995 6.765720 10.959743 2.750785 37 H 3.219171 6.383883 7.831071 10.051014 3.485418 38 H 3.790119 2.022814 4.123746 9.716752 1.926986 39 H 5.191692 3.547345 4.890994 11.394902 2.708208 40 H 7.568735 5.763572 5.187620 15.010916 4.704396 41 H 7.498574 5.172828 5.592594 13.845856 4.699421 42 H 6.386840 3.221634 2.148615 13.041048 3.915777 43 H 3.348707 7.281856 8.626949 7.722482 5.747009 44 H 7.239603 2.096557 2.144263 12.325237 4.891238 45 H 4.094907 8.304136 9.957379 5.620080 7.044876 46 H 2.438929 6.065555 8.218430 5.636988 4.838863 47 H 5.828509 9.780653 11.619472 3.483766 8.844230 48 H 4.828559 7.985290 10.187726 3.483556 7.229813 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483979 17 C 3.538415 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400711 5.861057 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432143 5.994422 5.376860 22 C 3.901949 4.473674 6.137170 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155921 6.497111 24 C 4.919832 5.544273 6.993918 5.289854 3.574053 25 C 5.581897 3.464025 3.998325 6.491618 6.157094 26 C 6.148099 6.641924 8.275845 6.581885 4.716048 27 C 5.193692 5.855500 7.017845 5.293071 4.109098 28 C 7.334742 7.787299 9.377830 7.640352 5.960094 29 C 6.552061 7.126017 8.283779 6.557426 5.490806 30 C 7.512325 8.003222 9.385703 7.633650 6.287951 31 C 8.884027 9.332739 10.683531 8.931519 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736625 39 H 3.718251 3.897208 2.125164 3.560890 4.885708 40 H 5.153940 5.039862 3.415770 5.640876 6.466006 41 H 5.587627 5.716930 3.413998 5.323681 6.974750 42 H 4.944646 2.859099 3.758271 6.230447 5.516781 43 H 4.933408 5.329760 7.130530 5.814566 3.485205 44 H 6.436100 4.443670 4.779954 7.212146 7.011177 45 H 6.334653 6.773663 8.533659 6.910530 4.843370 46 H 4.539809 5.299926 6.186284 4.506470 3.702072 47 H 8.272114 8.666231 10.353249 8.623404 6.853539 48 H 7.012047 7.590552 8.540696 6.864725 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743586 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410762 4.182220 6.836629 4.138277 4.804070 22 C 6.631725 7.218613 1.368576 7.985685 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887987 7.715244 1.466499 9.231319 9.083539 25 C 4.525753 4.135589 7.347429 5.119587 4.766208 26 C 9.090099 9.062555 2.502870 10.451020 10.430053 27 C 8.091878 7.500315 2.474429 9.379230 8.864545 28 C 10.282363 10.051920 3.768525 11.633220 11.429333 29 C 9.407738 8.663009 3.750569 10.676537 10.014233 30 C 10.429463 9.877690 4.258802 11.740387 11.245472 31 C 11.772338 11.092322 5.685474 13.067212 12.447931 32 H 2.762487 3.830825 4.305384 3.980708 4.797049 33 H 4.117811 4.453458 3.631028 5.440120 5.704010 34 H 2.948164 4.200767 4.651191 4.234478 5.202720 35 H 4.557805 3.782426 4.045015 5.573036 4.940561 36 H 3.381295 2.936641 5.318385 4.156243 3.786663 37 H 4.560108 4.568724 4.300795 5.513610 5.517177 38 H 3.949306 2.842513 4.895521 4.994759 4.151073 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402921 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353267 4.695446 7.065883 4.017494 5.210525 43 H 7.544072 8.250247 2.210291 8.889714 9.512425 44 H 5.393288 4.648549 8.085355 5.858487 5.160752 45 H 9.206285 9.448618 2.733142 10.574195 10.794257 46 H 7.338331 6.552751 2.660253 8.577054 7.901312 47 H 11.206776 11.074437 4.640916 12.568380 12.452181 48 H 9.750342 8.750775 4.615147 10.960714 10.063738 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761446 8.801036 0.000000 24 C 7.896402 2.531834 9.738133 0.000000 25 C 2.087146 7.657195 5.202297 8.122601 0.000000 26 C 8.912057 3.017881 11.033330 1.399100 9.211220 27 C 8.141494 3.764934 9.692187 1.398722 8.031946 28 C 9.995383 4.397609 12.129749 2.417550 10.092108 29 C 9.312488 4.943824 10.918371 2.418300 9.024054 30 C 10.181117 5.202204 12.082109 2.792497 10.010478 31 C 11.436386 6.605427 13.347025 4.219188 11.123796 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780978 6.088320 4.662057 3.880037 34 H 2.642336 4.406322 5.187478 5.937523 4.126717 35 H 6.316093 4.846448 5.701640 4.826104 6.494157 36 H 5.972468 5.788610 4.296702 6.344173 6.424798 37 H 6.863823 4.692745 5.909591 5.329499 7.510079 38 H 3.744420 5.590426 5.040340 5.599561 3.221470 39 H 4.668068 7.182955 3.362987 7.318938 4.213312 40 H 4.589983 8.502926 2.156410 9.959657 5.817699 41 H 5.635156 9.353994 2.137023 9.740788 5.274022 42 H 1.077115 6.822371 4.895899 8.238485 3.143558 43 H 7.510347 1.076282 9.768395 2.937898 8.441037 44 H 3.128021 8.504410 5.727348 8.732611 1.077061 45 H 9.000563 2.719320 11.276719 2.156614 9.517955 46 H 7.565188 4.027253 8.792124 2.139464 7.353689 47 H 10.826354 5.055486 13.115518 3.397027 10.980802 48 H 9.686276 5.882191 11.069588 3.398077 9.185480 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118260 8.060073 7.492661 8.367446 33 H 5.702894 5.016043 6.812685 6.247252 7.051859 34 H 6.926205 6.456172 8.163875 7.768175 8.539977 35 H 6.178234 4.575607 7.103723 5.757292 6.927358 36 H 7.653993 6.268861 8.694861 7.498367 8.630578 37 H 6.517105 5.458925 7.590481 6.699548 7.673560 38 H 6.893233 5.304865 7.759304 6.383231 7.540505 39 H 8.694846 6.926424 9.576410 7.997094 9.269955 40 H 11.122614 10.213008 12.353201 11.537610 12.547788 41 H 11.112820 9.388752 12.037313 10.458718 11.743639 42 H 9.189171 8.637591 10.351376 9.863669 10.662763 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824036 8.502509 10.603593 9.386947 10.406281 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370122 3.318766 0.000000 34 H 9.909966 2.561310 1.772637 0.000000 35 H 8.162807 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719849 4.512907 1.770738 37 H 8.970888 2.478189 4.894800 4.821658 1.768292 38 H 8.713360 4.021779 2.544922 3.482242 3.454397 39 H 10.416455 4.278497 4.487972 4.651810 3.448742 40 H 13.901052 4.516155 6.118425 4.701617 6.456065 41 H 12.881610 5.766060 6.551630 6.204166 5.486909 42 H 11.964011 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154683 4.596264 5.166215 5.904581 44 H 11.432345 6.842598 4.767221 5.174695 7.102938 45 H 4.570286 6.834522 5.859012 6.894131 6.664559 46 H 4.584599 5.546141 4.578345 5.999158 3.685749 47 H 2.667720 8.937570 7.673791 8.976754 8.131228 48 H 2.667347 8.015248 6.766790 8.330678 5.952929 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061705 4.609043 2.381088 0.000000 40 H 4.977731 6.181758 5.966489 4.938706 0.000000 41 H 4.436610 6.201638 4.705817 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337554 4.233849 43 H 6.830304 5.665770 6.565511 8.234414 9.341155 44 H 7.102120 8.264603 3.738352 4.569107 6.585327 45 H 7.989528 6.769621 7.381984 9.192508 11.158743 46 H 5.410891 4.803202 4.449699 5.924741 9.460681 47 H 9.690120 8.521468 8.767008 10.624906 13.251734 48 H 7.718279 7.075751 6.508715 7.981314 11.877479 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392872 7.468867 0.000000 44 H 5.468303 4.156283 9.291931 0.000000 45 H 11.550393 9.158402 2.244361 10.207881 0.000000 46 H 8.378421 8.120479 4.776497 7.796885 4.282069 47 H 13.082083 11.137521 4.688861 11.499872 2.448300 48 H 10.402215 10.322483 6.323702 9.440358 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066774796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668612790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1301. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3313 1615. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1301. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2600 2149. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000628 -0.000003158 -0.000001980 2 9 0.000000412 -0.000003337 -0.000000803 3 9 0.000000161 0.000000009 -0.000000505 4 8 -0.000000231 0.000001386 0.000000662 5 7 -0.000000620 -0.000001704 0.000003100 6 7 0.000000313 0.000000137 -0.000001388 7 7 -0.000000579 -0.000000007 0.000003919 8 7 -0.000000622 -0.000002084 0.000005420 9 7 -0.000000423 0.000004818 0.000000372 10 6 0.000000046 -0.000000328 -0.000000020 11 6 0.000000404 -0.000000584 -0.000001857 12 6 -0.000000158 -0.000001849 0.000001314 13 6 0.000000052 -0.000000187 -0.000000091 14 6 0.000000607 0.000001002 -0.000003096 15 6 0.000000506 -0.000001127 -0.000001757 16 6 0.000000163 -0.000001749 -0.000000542 17 6 -0.000000153 0.000001400 0.000000120 18 6 0.000000278 -0.000000548 -0.000001390 19 6 0.000000304 -0.000001699 -0.000000695 20 6 -0.000000134 0.000001494 0.000000052 21 6 -0.000000863 -0.000002967 0.000003541 22 6 0.000000563 -0.000002614 -0.000001659 23 6 0.000000061 -0.000000050 -0.000000436 24 6 0.000000249 0.000000527 -0.000000999 25 6 -0.000001408 -0.000000788 0.000004924 26 6 0.000000144 -0.000000205 -0.000001068 27 6 -0.000000021 0.000002317 -0.000000513 28 6 0.000000069 0.000000903 -0.000000618 29 6 -0.000000244 0.000003423 -0.000000246 30 6 -0.000000164 0.000002733 -0.000000300 31 6 -0.000000195 0.000003919 0.000000064 32 1 0.000000624 -0.000001811 -0.000002366 33 1 -0.000000239 -0.000001618 0.000001639 34 1 0.000000036 -0.000003181 0.000000804 35 1 0.000000421 0.000002205 -0.000002583 36 1 0.000000600 0.000001336 -0.000003182 37 1 0.000000911 0.000000732 -0.000004419 38 1 -0.000000489 0.000001446 0.000001898 39 1 -0.000000275 0.000002599 0.000000470 40 1 0.000000415 -0.000002919 -0.000001022 41 1 -0.000000231 0.000002764 0.000000247 42 1 -0.000000351 -0.000004177 0.000003012 43 1 0.000000598 -0.000003413 -0.000001686 44 1 -0.000001352 0.000000437 0.000006218 45 1 0.000000407 -0.000001586 -0.000001357 46 1 -0.000000062 0.000002855 -0.000000549 47 1 0.000000161 0.000000388 -0.000000725 48 1 -0.000000321 0.000004860 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000038 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 34 DE= 1.64D-11 DEPred=-2.77D-11 R=-5.92D-01 Trust test=-5.92D-01 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00233 0.00324 0.00378 0.00607 Eigenvalues --- 0.00815 0.00995 0.01294 0.01398 0.01607 Eigenvalues --- 0.01712 0.01862 0.01914 0.02112 0.02122 Eigenvalues --- 0.02180 0.02187 0.02200 0.02224 0.02231 Eigenvalues --- 0.02234 0.02242 0.02256 0.02265 0.02285 Eigenvalues --- 0.02294 0.02316 0.02319 0.02332 0.02488 Eigenvalues --- 0.02536 0.02554 0.02931 0.03239 0.04035 Eigenvalues --- 0.04748 0.04958 0.05170 0.05289 0.05561 Eigenvalues --- 0.05671 0.05749 0.06026 0.06377 0.06398 Eigenvalues --- 0.07502 0.08174 0.08539 0.09360 0.12654 Eigenvalues --- 0.14824 0.15365 0.15588 0.15980 0.15983 Eigenvalues --- 0.15993 0.16001 0.16002 0.16002 0.16008 Eigenvalues --- 0.16017 0.16037 0.16072 0.16478 0.17079 Eigenvalues --- 0.17956 0.19532 0.20516 0.21948 0.22166 Eigenvalues --- 0.22722 0.22877 0.23091 0.23916 0.24072 Eigenvalues --- 0.24318 0.24513 0.24709 0.24972 0.25072 Eigenvalues --- 0.25215 0.25794 0.25933 0.27051 0.27940 Eigenvalues --- 0.28370 0.29441 0.29804 0.30155 0.31635 Eigenvalues --- 0.32413 0.33292 0.34000 0.34633 0.34972 Eigenvalues --- 0.34985 0.35034 0.35292 0.35364 0.35846 Eigenvalues --- 0.35932 0.35945 0.35979 0.36024 0.36058 Eigenvalues --- 0.36148 0.36318 0.36438 0.36496 0.36758 Eigenvalues --- 0.37454 0.41379 0.41729 0.42297 0.42936 Eigenvalues --- 0.43507 0.44996 0.45629 0.46297 0.46749 Eigenvalues --- 0.47095 0.47384 0.47906 0.48114 0.48275 Eigenvalues --- 0.48530 0.49699 0.50004 0.51338 0.52599 Eigenvalues --- 0.53475 0.53775 0.55699 0.57397 0.61387 Eigenvalues --- 0.65731 0.66633 1.28520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-3.44186034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71122 0.28878 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 -0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 -0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 0.00000 0.00000 1.93091 A15 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 -0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 -0.00000 0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 -0.00000 0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 -0.00000 0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 -0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 -0.00000 0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 0.00000 0.00000 -0.00462 D21 3.13134 -0.00000 -0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 -0.00000 0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00001 -0.00811 D29 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 -0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84483 -0.00000 -0.00000 0.00000 0.00000 1.84483 D64 -1.29074 -0.00000 0.00000 0.00000 0.00000 -1.29073 D65 -2.27492 -0.00000 -0.00000 0.00000 0.00000 -2.27492 D66 0.87270 0.00000 0.00000 0.00000 0.00000 0.87271 D67 -0.18638 -0.00000 -0.00000 0.00000 0.00000 -0.18638 D68 2.96124 0.00000 0.00000 0.00000 0.00000 2.96125 D69 0.00562 -0.00000 -0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 -0.00001 -0.00000 -0.00001 -3.07002 D90 0.07128 -0.00000 -0.00001 -0.00000 -0.00001 0.07127 D91 0.07358 -0.00000 -0.00001 -0.00000 -0.00001 0.07356 D92 -3.06831 -0.00000 -0.00001 -0.00000 -0.00001 -3.06833 D93 -3.14132 0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 -0.00000 -0.00000 0.00740 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.813588D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564441 2.599779 2 9 0 -3.557542 -0.955187 1.729972 3 9 0 -6.923256 -0.957180 -1.512638 4 8 0 -0.782795 0.323007 -1.210290 5 7 0 -2.190469 1.985943 0.815531 6 7 0 1.565187 -1.041343 0.233710 7 7 0 -1.982634 2.729246 -0.292332 8 7 0 -3.806284 3.454641 0.810987 9 7 0 8.666996 0.761059 -1.745551 10 6 0 -1.503976 -0.181574 -0.113332 11 6 0 -0.863021 -1.542985 0.272753 12 6 0 -1.380913 0.814006 1.059671 13 6 0 -2.968598 -0.394086 -0.487067 14 6 0 -0.774505 -2.470721 -0.935634 15 6 0 0.493435 -1.360969 0.887048 16 6 0 -3.929607 -0.773100 0.443010 17 6 0 -3.407208 -0.213351 -1.795956 18 6 0 2.658348 -0.932586 1.061962 19 6 0 -5.260548 -0.969031 0.133878 20 6 0 -4.733951 -0.399455 -2.159451 21 6 0 -3.286267 2.421632 1.449536 22 6 0 2.399022 -1.179770 2.382814 23 6 0 -5.637145 -0.774502 -1.182854 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976676 3.597025 -0.247162 26 6 0 5.120964 -0.528734 1.253750 27 6 0 4.036974 -0.265423 -0.881510 28 6 0 6.333023 -0.185313 0.687630 29 6 0 5.244336 0.078619 -1.459326 30 6 0 6.401068 0.120855 -0.675768 31 6 0 7.651081 0.474210 -1.265731 32 1 0 -1.516355 -1.984672 1.025799 33 1 0 -0.338582 1.115783 1.145171 34 1 0 -1.705195 0.377044 1.998914 35 1 0 -0.101485 -2.047696 -1.677016 36 1 0 -1.756172 -2.607091 -1.386154 37 1 0 -0.393839 -3.444395 -0.632689 38 1 0 -1.026779 1.259131 -1.300736 39 1 0 -2.679454 0.074510 -2.539659 40 1 0 -5.971760 -1.258702 0.891679 41 1 0 -5.066922 -0.258375 -3.176676 42 1 0 -3.653703 1.967995 2.354732 43 1 0 3.073733 -1.158497 3.221083 44 1 0 -3.098680 4.356353 -1.001215 45 1 0 5.086043 -0.768884 2.306776 46 1 0 3.137219 -0.299678 -1.477144 47 1 0 7.227845 -0.154839 1.291982 48 1 0 5.298187 0.315262 -2.512071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433320 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518680 4.240063 6.279773 0.000000 5 N 4.941233 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337469 8.666629 3.075647 4.858799 7 N 5.852295 4.488328 6.283998 2.841169 1.350205 8 N 7.008616 4.511429 5.880384 4.799393 2.183564 9 N 9.328493 12.824355 15.686381 9.475069 11.222478 10 C 3.786671 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543405 2.883931 6.361716 2.398238 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822549 14 C 3.954059 4.140965 6.358527 2.807209 4.993334 15 C 1.743271 4.157594 7.805693 2.977140 4.290720 16 C 5.210163 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251722 9.921506 4.310580 5.664765 19 C 6.520913 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785907 3.399285 5.780876 4.212632 1.338865 22 C 1.710317 5.996440 10.105886 5.029183 5.791506 23 C 7.462299 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626051 11.066765 5.110333 6.666033 25 C 6.972044 4.996909 6.157735 4.057083 2.083992 26 C 4.692397 8.702017 12.365261 6.453783 7.744203 27 C 4.963131 8.060539 11.000159 4.866675 6.835909 28 C 6.063433 9.975092 13.459788 7.382097 8.796626 29 C 6.277311 9.418781 12.211716 6.037223 8.005572 30 C 6.748423 10.301425 13.394033 7.206557 8.917233 31 C 8.171208 11.689767 14.646540 8.435414 10.172173 32 H 2.788452 2.392099 6.060856 3.295995 4.032917 33 H 3.236873 3.872029 7.397232 2.524681 2.072517 34 H 3.184688 2.297467 6.429564 3.339570 2.055345 35 H 4.386792 4.974482 6.910340 2.510428 5.181398 36 H 4.820705 3.960298 5.425583 3.092550 5.111946 37 H 3.909466 4.667691 7.042289 3.831217 5.900321 38 H 5.131456 4.526936 6.302806 0.971615 2.522105 39 H 6.390507 4.478958 4.486537 2.329439 3.892298 40 H 6.938941 2.573578 2.603267 5.817683 4.983139 41 H 8.298888 5.180633 2.589078 4.749571 5.408203 42 H 5.648165 2.990747 5.848348 4.863895 2.123798 43 H 2.442509 6.799894 11.062930 6.058443 6.586806 44 H 7.925274 5.990191 6.566777 4.655633 3.121579 45 H 4.421378 8.664812 12.603437 6.928581 7.922153 46 H 4.892388 7.452188 10.082000 3.978122 6.234155 47 H 6.760358 10.823907 14.448643 8.405953 9.670294 48 H 7.097905 9.901156 12.328083 6.218765 8.363258 6 7 8 9 10 6 N 0.000000 7 N 5.203949 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589586 10.927040 13.014376 0.000000 10 C 3.206151 2.955338 4.401936 10.344146 0.000000 11 C 2.479790 4.452506 5.824840 10.010164 1.553489 12 C 3.578273 2.420356 3.594054 10.432284 1.543457 13 C 4.636126 3.281043 4.147211 11.760322 1.526419 14 C 2.980712 5.377087 6.881300 10.012108 2.539390 15 C 1.295247 4.924602 6.456273 8.845376 2.526140 16 C 5.505317 4.074047 4.245516 12.877027 2.557949 17 C 5.434135 3.598496 4.517696 12.113563 2.540576 18 C 1.375802 6.064802 7.816790 6.845028 4.389792 19 C 6.826848 4.960204 4.705554 14.159871 3.846171 20 C 6.768927 4.565594 4.953597 13.457470 3.829727 21 C 6.083340 2.197314 1.321087 12.483852 3.520766 22 C 2.309349 6.452574 7.902798 7.752271 4.739254 23 C 7.345164 5.140499 5.021265 14.397327 4.310281 24 C 2.448499 6.838574 8.750978 5.378753 5.505858 25 C 6.509548 1.320303 1.352110 12.077374 4.057655 26 C 3.734541 7.966548 9.785656 4.820136 6.773423 27 C 2.820550 6.749137 8.844214 4.820512 5.594574 28 C 4.865295 8.865953 10.773581 3.501916 7.877825 29 C 4.202003 7.785679 9.922982 3.501749 6.886155 30 C 5.056046 8.788469 10.840416 2.586257 7.930796 31 C 6.448515 9.941889 12.019441 1.159565 9.250576 32 H 3.318611 4.916899 5.905594 10.905047 2.132823 33 H 3.017995 2.715249 4.196056 9.464805 2.150606 34 H 3.977834 3.295395 3.911182 11.034076 2.194111 35 H 2.727896 5.317447 7.084589 9.207609 2.809715 36 H 4.013346 5.451993 6.765721 10.959746 2.750784 37 H 3.219174 6.383882 7.831071 10.051021 3.485418 38 H 3.790118 2.022814 4.123747 9.716749 1.926986 39 H 5.191693 3.547345 4.890998 11.394906 2.708208 40 H 7.568734 5.763570 5.187620 15.010915 4.704396 41 H 7.498575 5.172828 5.592598 13.845861 4.699421 42 H 6.386835 3.221634 2.148615 13.041036 3.915777 43 H 3.348707 7.281859 8.626948 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325231 4.891236 45 H 4.094907 8.304123 9.957360 5.620080 7.044871 46 H 2.438928 6.065563 8.218436 5.636988 4.838866 47 H 5.828510 9.780639 11.619453 3.483766 8.844225 48 H 4.828559 7.985293 10.187728 3.483556 7.229814 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400706 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850104 5.816287 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432143 5.994422 5.376858 22 C 3.901948 4.473673 6.137169 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155923 6.497111 24 C 4.919832 5.544267 6.993917 5.289856 3.574053 25 C 5.581895 3.464025 3.998322 6.491617 6.157094 26 C 6.148099 6.641914 8.275843 6.581890 4.716048 27 C 5.193692 5.855498 7.017847 5.293071 4.109098 28 C 7.334742 7.787289 9.377828 7.640356 5.960095 29 C 6.552061 7.126014 8.283781 6.557427 5.490806 30 C 7.512326 8.003215 9.385702 7.633653 6.287951 31 C 8.884027 9.332732 10.683531 8.931523 7.696379 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625487 34 H 2.715769 1.085482 2.893255 4.193748 3.015113 35 H 2.153199 4.161217 3.517206 1.086993 2.720285 36 H 2.163796 4.222178 2.678755 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153940 5.039862 3.415770 5.640879 6.466005 41 H 5.587626 5.716931 3.413997 5.323681 6.974750 42 H 4.944646 2.859099 3.758273 6.230449 5.516779 43 H 4.933408 5.329760 7.130530 5.814565 3.485205 44 H 6.436098 4.443669 4.779951 7.212144 7.011177 45 H 6.334654 6.773650 8.533655 6.910535 4.843371 46 H 4.539809 5.299929 6.186288 4.506467 3.702072 47 H 8.272115 8.666219 10.353245 8.623409 6.853539 48 H 7.012047 7.590551 8.540699 6.864725 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743587 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182222 6.836624 4.138277 4.804072 22 C 6.631723 7.218614 1.368576 7.985683 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715245 1.466499 9.231317 9.083540 25 C 4.525749 4.135587 7.347426 5.119583 4.766205 26 C 9.090095 9.062554 2.502870 10.451017 10.430052 27 C 8.091879 7.500318 2.474429 9.379232 8.864549 28 C 10.282359 10.051920 3.768525 11.633218 11.429333 29 C 9.407738 8.663013 3.750569 10.676538 10.014238 30 C 10.429461 9.877692 4.258803 11.740386 11.245474 31 C 11.772337 11.092324 5.685475 13.067212 12.447934 32 H 2.762486 3.830823 4.305385 3.980707 4.797046 33 H 4.117811 4.453458 3.631023 5.440120 5.704010 34 H 2.948164 4.200767 4.651185 4.234478 5.202721 35 H 4.557808 3.782429 4.045015 5.573040 4.940565 36 H 3.381299 2.936639 5.318385 4.156247 3.786663 37 H 4.560110 4.568723 4.300798 5.513611 5.517176 38 H 3.949306 2.842514 4.895521 4.994759 4.151074 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637945 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353268 4.695449 7.065876 4.017495 5.210528 43 H 7.544070 8.250247 2.210291 8.889712 9.512425 44 H 5.393284 4.648547 8.085354 5.858483 5.160749 45 H 9.206279 9.448616 2.733142 10.574190 10.794255 46 H 7.338334 6.552757 2.660253 8.577057 7.901318 47 H 11.206771 11.074436 4.640916 12.568375 12.452180 48 H 9.750344 8.750780 4.615147 10.960718 10.063745 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761447 8.801034 0.000000 24 C 7.896394 2.531834 9.738133 0.000000 25 C 2.087146 7.657197 5.202294 8.122597 0.000000 26 C 8.912043 3.017880 11.033329 1.399100 9.211210 27 C 8.141492 3.764934 9.692190 1.398722 8.031948 28 C 9.995369 4.397609 12.129748 2.417550 10.092097 29 C 9.312485 4.943824 10.918374 2.418300 9.024055 30 C 10.181108 5.202204 12.082110 2.792497 10.010472 31 C 11.436377 6.605427 13.347026 4.219188 11.123789 32 H 4.767352 4.221319 4.829448 5.677519 5.908325 33 H 3.238321 3.780978 6.088320 4.662049 3.880037 34 H 2.642336 4.406319 5.187478 5.937515 4.126717 35 H 6.316094 4.846447 5.701644 4.826105 6.494157 36 H 5.972469 5.788610 4.296704 6.344174 6.424795 37 H 6.863823 4.692745 5.909591 5.329503 7.510078 38 H 3.744421 5.590428 5.040340 5.599560 3.221469 39 H 4.668070 7.182957 3.362987 7.318940 4.213311 40 H 4.589982 8.502923 2.156410 9.959655 5.817694 41 H 5.635158 9.353994 2.137023 9.740790 5.274020 42 H 1.077115 6.822366 4.895901 8.238477 3.143558 43 H 7.510346 1.076282 9.768394 2.937898 8.441040 44 H 3.128021 8.504412 5.727344 8.732608 1.077061 45 H 9.000545 2.719319 11.276715 2.156614 9.517940 46 H 7.565194 4.027253 8.792129 2.139464 7.353697 47 H 10.826337 5.055485 13.115516 3.397027 10.980787 48 H 9.686277 5.882191 11.069593 3.398077 9.185485 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708969 2.447012 2.446711 1.426692 32 H 6.798950 6.118261 8.060074 7.492661 8.367447 33 H 5.702882 5.016040 6.812673 6.247247 7.051850 34 H 6.926193 6.456169 8.163864 7.768170 8.539969 35 H 6.178237 4.575606 7.103726 5.757292 6.927360 36 H 7.653996 6.268861 8.694865 7.498368 8.630580 37 H 6.517114 5.458926 7.590490 6.699550 7.673566 38 H 6.893229 5.304867 7.759299 6.383232 7.540503 39 H 8.694847 6.926429 9.576411 7.997099 9.269958 40 H 11.122610 10.213009 12.353198 11.537611 12.547786 41 H 11.112820 9.388757 12.037315 10.458724 11.743643 42 H 9.189156 8.637588 10.351361 9.863665 10.662752 43 H 2.908290 4.307747 4.241278 5.305488 5.281415 44 H 9.824026 8.502512 10.603583 9.386948 10.406276 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370113 3.318768 0.000000 34 H 9.909958 2.561311 1.772637 0.000000 35 H 8.162809 3.051400 4.246004 4.686545 0.000000 36 H 9.899765 2.502486 4.719847 4.512909 1.770738 37 H 8.970894 2.478189 4.894799 4.821658 1.768292 38 H 8.713357 4.021779 2.544921 3.482243 3.454397 39 H 10.416458 4.278495 4.487973 4.651811 3.448743 40 H 13.901050 4.516154 6.118425 4.701617 6.456069 41 H 12.881615 5.766058 6.551631 6.204167 5.486912 42 H 11.964000 4.685925 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596266 5.166212 5.904580 44 H 11.432339 6.842597 4.767222 5.174695 7.102938 45 H 4.570285 6.834523 5.858998 6.894117 6.664564 46 H 4.584599 5.546141 4.578347 5.999159 3.685746 47 H 2.667720 8.937571 7.673777 8.976740 8.131232 48 H 2.667347 8.015248 6.766788 8.330676 5.952928 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935350 4.792708 0.000000 39 H 3.061700 4.609041 2.381090 0.000000 40 H 4.977736 6.181760 5.966489 4.938706 0.000000 41 H 4.436609 6.201636 4.705818 2.493313 4.286128 42 H 6.206953 6.988946 4.556936 5.337557 4.233850 43 H 6.830303 5.665769 6.565514 8.234416 9.341151 44 H 7.102116 8.264602 3.738351 4.569107 6.585322 45 H 7.989534 6.769632 7.381977 9.192507 11.158738 46 H 5.410888 4.803198 4.449707 5.924748 9.460684 47 H 9.690125 8.521478 8.767002 10.624906 13.251729 48 H 7.718278 7.075751 6.508719 7.981320 11.877482 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392873 7.468863 0.000000 44 H 5.468301 4.156283 9.291935 0.000000 45 H 11.550392 9.158382 2.244359 10.207867 0.000000 46 H 8.378427 8.120483 4.776498 7.796895 4.282069 47 H 13.082083 11.137502 4.688860 11.499857 2.448300 48 H 10.402223 10.322482 6.323702 9.440364 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900742 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068707441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670545414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3330 2933. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000678 -0.000003330 -0.000002009 2 9 0.000000401 -0.000003349 -0.000000809 3 9 0.000000124 0.000000011 -0.000000525 4 8 -0.000000233 0.000001359 0.000000617 5 7 -0.000000556 -0.000001761 0.000003071 6 7 0.000000295 0.000000123 -0.000001401 7 7 -0.000000948 -0.000000289 0.000003762 8 7 -0.000001131 -0.000002485 0.000004901 9 7 -0.000000364 0.000004833 0.000000351 10 6 0.000000038 -0.000000284 0.000000009 11 6 0.000000428 -0.000000623 -0.000001850 12 6 -0.000000143 -0.000001852 0.000001337 13 6 0.000000061 -0.000000213 -0.000000119 14 6 0.000000602 0.000001006 -0.000003096 15 6 0.000000453 -0.000000968 -0.000001720 16 6 0.000000210 -0.000001736 -0.000000543 17 6 -0.000000146 0.000001410 0.000000118 18 6 0.000000328 -0.000000735 -0.000001348 19 6 0.000000261 -0.000001705 -0.000000696 20 6 -0.000000110 0.000001500 0.000000031 21 6 -0.000000527 -0.000002718 0.000003741 22 6 0.000000496 -0.000002401 -0.000001633 23 6 0.000000097 -0.000000066 -0.000000399 24 6 0.000000207 0.000000485 -0.000000982 25 6 -0.000000888 -0.000000232 0.000005403 26 6 0.000000255 -0.000000191 -0.000001029 27 6 -0.000000008 0.000002355 -0.000000624 28 6 0.000000088 0.000000911 -0.000000727 29 6 -0.000000121 0.000003465 -0.000000195 30 6 -0.000000078 0.000002764 -0.000000333 31 6 -0.000000456 0.000003839 0.000000164 32 1 0.000000637 -0.000001815 -0.000002373 33 1 -0.000000238 -0.000001622 0.000001650 34 1 0.000000037 -0.000003160 0.000000787 35 1 0.000000413 0.000002201 -0.000002589 36 1 0.000000603 0.000001331 -0.000003184 37 1 0.000000910 0.000000728 -0.000004425 38 1 -0.000000526 0.000001434 0.000001913 39 1 -0.000000268 0.000002615 0.000000475 40 1 0.000000422 -0.000002924 -0.000001009 41 1 -0.000000238 0.000002765 0.000000242 42 1 -0.000000372 -0.000004191 0.000003056 43 1 0.000000589 -0.000003392 -0.000001687 44 1 -0.000001383 0.000000423 0.000006203 45 1 0.000000402 -0.000001614 -0.000001346 46 1 -0.000000072 0.000002877 -0.000000547 47 1 0.000000124 0.000000350 -0.000000719 48 1 -0.000000353 0.000004871 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000029 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 DE= 5.91D-12 DEPred=-5.81D-12 R=-1.02D+00 Trust test=-1.02D+00 RLast= 2.77D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00248 0.00341 0.00375 0.00622 Eigenvalues --- 0.00821 0.00995 0.01284 0.01406 0.01608 Eigenvalues --- 0.01719 0.01862 0.01915 0.02112 0.02122 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02230 Eigenvalues --- 0.02233 0.02241 0.02256 0.02264 0.02285 Eigenvalues --- 0.02293 0.02316 0.02319 0.02332 0.02487 Eigenvalues --- 0.02537 0.02558 0.02997 0.03240 0.04013 Eigenvalues --- 0.04816 0.04966 0.05163 0.05213 0.05565 Eigenvalues --- 0.05671 0.05747 0.06032 0.06375 0.06403 Eigenvalues --- 0.07518 0.08153 0.08576 0.09345 0.12678 Eigenvalues --- 0.14874 0.15349 0.15587 0.15977 0.15987 Eigenvalues --- 0.15994 0.16001 0.16002 0.16003 0.16010 Eigenvalues --- 0.16018 0.16037 0.16070 0.16541 0.17092 Eigenvalues --- 0.17883 0.19528 0.20348 0.21906 0.22171 Eigenvalues --- 0.22620 0.22854 0.23107 0.23925 0.24071 Eigenvalues --- 0.24312 0.24430 0.24714 0.24973 0.25076 Eigenvalues --- 0.25216 0.25805 0.25950 0.26989 0.27849 Eigenvalues --- 0.28280 0.29398 0.29661 0.30182 0.31491 Eigenvalues --- 0.32456 0.33323 0.33969 0.34630 0.34973 Eigenvalues --- 0.34986 0.35040 0.35273 0.35375 0.35875 Eigenvalues --- 0.35933 0.35943 0.35974 0.36024 0.36058 Eigenvalues --- 0.36152 0.36306 0.36456 0.36503 0.36753 Eigenvalues --- 0.37423 0.41477 0.41748 0.42308 0.42937 Eigenvalues --- 0.43506 0.44949 0.45447 0.46279 0.46834 Eigenvalues --- 0.47158 0.47378 0.47998 0.48116 0.48274 Eigenvalues --- 0.48560 0.49791 0.50064 0.51374 0.52389 Eigenvalues --- 0.53496 0.53777 0.55677 0.57381 0.61172 Eigenvalues --- 0.65772 0.66642 1.28583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.09111904D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.37187833D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 -0.00001 -0.00001 1.97095 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00001 -0.00001 -0.16933 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00001 -0.00001 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00811 0.00000 0.00000 0.00001 0.00001 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98643 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83165 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27492 0.00000 0.00000 -0.00000 -0.00000 -2.27492 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18638 0.00000 0.00000 -0.00000 -0.00000 -0.18638 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07002 0.00000 0.00000 0.00003 0.00003 -3.06999 D90 0.07127 0.00000 0.00000 0.00003 0.00003 0.07130 D91 0.07356 0.00000 0.00000 0.00003 0.00003 0.07360 D92 -3.06833 0.00000 0.00000 0.00003 0.00003 -3.06829 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.243191D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746712 -1.564420 2.599789 2 9 0 -3.557546 -0.955191 1.729970 3 9 0 -6.923248 -0.957194 -1.512652 4 8 0 -0.782793 0.323012 -1.210281 5 7 0 -2.190479 1.985946 0.815532 6 7 0 1.565189 -1.041340 0.233715 7 7 0 -1.982637 2.729251 -0.292328 8 7 0 -3.806303 3.454634 0.810974 9 7 0 8.666997 0.761040 -1.745565 10 6 0 -1.503977 -0.181570 -0.113326 11 6 0 -0.863018 -1.542979 0.272763 12 6 0 -1.380921 0.814011 1.059677 13 6 0 -2.968596 -0.394086 -0.487066 14 6 0 -0.774502 -2.470718 -0.935622 15 6 0 0.493437 -1.360959 0.887057 16 6 0 -3.929607 -0.773104 0.443007 17 6 0 -3.407202 -0.213351 -1.795956 18 6 0 2.658351 -0.932579 1.061966 19 6 0 -5.260546 -0.969040 0.133870 20 6 0 -4.733943 -0.399459 -2.159456 21 6 0 -3.286285 2.421628 1.449527 22 6 0 2.399025 -1.179751 2.382820 23 6 0 -5.637139 -0.774511 -1.182863 24 6 0 3.955752 -0.572923 0.480573 25 6 0 -2.976683 3.597027 -0.247165 26 6 0 5.120974 -0.528765 1.253741 27 6 0 4.036969 -0.265396 -0.881504 28 6 0 6.333033 -0.185349 0.687617 29 6 0 5.244331 0.078642 -1.459324 30 6 0 6.401070 0.120846 -0.675775 31 6 0 7.651083 0.474195 -1.265742 32 1 0 -1.516352 -1.984665 1.025810 33 1 0 -0.338591 1.115792 1.145180 34 1 0 -1.705205 0.377050 1.998919 35 1 0 -0.101485 -2.047692 -1.677006 36 1 0 -1.756169 -2.607093 -1.386140 37 1 0 -0.393831 -3.444389 -0.632675 38 1 0 -1.026778 1.259136 -1.300728 39 1 0 -2.679446 0.074514 -2.539656 40 1 0 -5.971760 -1.258714 0.891669 41 1 0 -5.066911 -0.258379 -3.176682 42 1 0 -3.653728 1.967988 2.354719 43 1 0 3.073737 -1.158470 3.221089 44 1 0 -3.098684 4.356355 -1.001218 45 1 0 5.086059 -0.768939 2.306761 46 1 0 3.137208 -0.299627 -1.477131 47 1 0 7.227861 -0.154901 1.291961 48 1 0 5.298176 0.315306 -2.512064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433327 0.000000 3 F 8.724058 4.673601 0.000000 4 O 4.518675 4.240063 6.279773 0.000000 5 N 4.941231 3.369771 6.040001 2.975038 0.000000 6 N 2.557699 5.337473 8.666628 3.075646 4.858808 7 N 5.852290 4.488334 6.284004 2.841171 1.350205 8 N 7.008617 4.511429 5.880375 4.799390 2.183564 9 N 9.328493 12.824362 15.686374 9.475069 11.222495 10 C 3.786670 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119203 6.344859 2.384907 3.809208 12 C 3.543403 2.883933 6.361716 2.398238 1.445137 13 C 4.970097 2.361557 4.124099 2.411432 2.822549 14 C 3.954061 4.140959 6.358522 2.807211 4.993334 15 C 1.743272 4.157597 7.805693 2.977138 4.290722 16 C 5.210168 1.351983 3.580555 3.719849 3.282637 17 C 6.197013 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251729 9.921507 4.310578 5.664774 19 C 6.520919 2.334081 2.340032 4.850404 4.315313 20 C 7.351539 4.101266 2.349995 4.127286 4.583659 21 C 5.785910 3.399285 5.780869 4.212629 1.338865 22 C 1.710317 5.996447 10.105890 5.029179 5.791509 23 C 7.462304 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626059 11.066763 5.110332 6.666046 25 C 6.972041 4.996915 6.157740 4.057083 2.083992 26 C 4.692398 8.702031 12.365264 6.453789 7.744233 27 C 4.963130 8.060539 11.000150 4.866665 6.835904 28 C 6.063433 9.975105 13.459789 7.382102 8.796656 29 C 6.277311 9.418782 12.211707 6.037215 8.005572 30 C 6.748423 10.301432 13.394028 7.206556 8.917248 31 C 8.171207 11.689774 14.646534 8.435413 10.172189 32 H 2.788454 2.392097 6.060859 3.295996 4.032917 33 H 3.236867 3.872031 7.397232 2.524681 2.072516 34 H 3.184690 2.297469 6.429564 3.339570 2.055345 35 H 4.386795 4.974476 6.910329 2.510428 5.181398 36 H 4.820706 3.960288 5.425576 3.092556 5.111946 37 H 3.909469 4.667686 7.042286 3.831218 5.900321 38 H 5.131449 4.526938 6.302808 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892294 40 H 6.938948 2.573578 2.603267 5.817682 4.983142 41 H 8.298890 5.180633 2.589078 4.749570 5.408201 42 H 5.648171 2.990742 5.848334 4.863891 2.123798 43 H 2.442510 6.799903 11.062934 6.058436 6.586807 44 H 7.925270 5.990198 6.566784 4.655633 3.121579 45 H 4.421379 8.664831 12.603445 6.928591 7.922194 46 H 4.892387 7.452181 10.081986 3.978102 6.234132 47 H 6.760359 10.823923 14.448647 8.405961 9.670333 48 H 7.097904 9.901153 12.328069 6.218752 8.363246 6 7 8 9 10 6 N 0.000000 7 N 5.203955 0.000000 8 N 7.028509 2.251491 0.000000 9 N 7.589585 10.927052 13.014398 0.000000 10 C 3.206153 2.955340 4.401933 10.344149 0.000000 11 C 2.479790 4.452508 5.824838 10.010162 1.553489 12 C 3.578282 2.420356 3.594054 10.432298 1.543457 13 C 4.636126 3.281047 4.147205 11.760321 1.526419 14 C 2.980709 5.377090 6.881294 10.012101 2.539390 15 C 1.295247 4.924603 6.456275 8.845375 2.526141 16 C 5.505319 4.074053 4.245513 12.877029 2.557949 17 C 5.434134 3.598499 4.517685 12.113557 2.540576 18 C 1.375802 6.064807 7.816801 6.845028 4.389794 19 C 6.826848 4.960211 4.705549 14.159870 3.846171 20 C 6.768925 4.565598 4.953585 13.457462 3.829727 21 C 6.083350 2.197314 1.321087 12.483874 3.520763 22 C 2.309349 6.452571 7.902805 7.752271 4.739254 23 C 7.345163 5.140505 5.021257 14.397322 4.310281 24 C 2.448498 6.838581 8.750993 5.378753 5.505861 25 C 6.509554 1.320303 1.352111 12.077388 4.057656 26 C 3.734540 7.966573 9.785693 4.820136 6.773432 27 C 2.820550 6.749126 8.844208 4.820511 5.594569 28 C 4.865294 8.865978 10.773618 3.501916 7.877833 29 C 4.202003 7.785671 9.922981 3.501749 6.886151 30 C 5.056046 8.788479 10.840435 2.586257 7.930799 31 C 6.448514 9.941900 12.019461 1.159565 9.250579 32 H 3.318610 4.916901 5.905591 10.905046 2.132824 33 H 3.018007 2.715247 4.196058 9.464823 2.150606 34 H 3.977845 3.295395 3.911183 11.034092 2.194111 35 H 2.727894 5.317448 7.084583 9.207603 2.809714 36 H 4.013344 5.451998 6.765715 10.959740 2.750785 37 H 3.219167 6.383884 7.831067 10.051008 3.485418 38 H 3.790118 2.022815 4.123744 9.716751 1.926986 39 H 5.191690 3.547346 4.890986 11.394897 2.708208 40 H 7.568735 5.763577 5.187617 15.010916 4.704396 41 H 7.498572 5.172831 5.592585 13.845850 4.699421 42 H 6.386846 3.221634 2.148615 13.041063 3.915772 43 H 3.348707 7.281854 8.626954 7.722482 5.747009 44 H 7.239605 2.096558 2.144263 12.325243 4.891238 45 H 4.094905 8.304160 9.957412 5.620080 7.044884 46 H 2.438930 6.065532 8.218409 5.636988 4.838853 47 H 5.828508 9.780674 11.619503 3.483766 8.844237 48 H 4.828559 7.985274 10.187713 3.483556 7.229807 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890811 3.054120 0.000000 15 C 1.500153 2.876371 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838906 4.483979 17 C 3.538415 3.649100 1.392205 3.573093 4.871402 18 C 3.659982 4.400716 5.861058 4.259191 2.213810 19 C 4.436998 4.368968 2.443189 4.850097 5.816289 20 C 4.712471 4.803966 2.431742 4.633040 6.126274 21 C 4.793236 2.523257 3.432137 5.994417 5.376861 22 C 3.901949 4.473677 6.137171 4.769688 2.429282 23 C 5.049913 5.066338 2.783879 5.155918 6.497112 24 C 4.919831 5.544279 6.993918 5.289852 3.574053 25 C 5.581896 3.464025 3.998325 6.491618 6.157095 26 C 6.148098 6.641938 8.275849 6.581878 4.716047 27 C 5.193691 5.855496 7.017840 5.293074 4.109098 28 C 7.334741 7.787313 9.377833 7.640345 5.960094 29 C 6.552061 7.126016 8.283775 6.557427 5.490806 30 C 7.512325 8.003228 9.385702 7.633646 6.287950 31 C 8.884026 9.332746 10.683531 8.931516 7.696378 32 H 1.090418 2.802156 2.632061 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169270 2.625489 34 H 2.715770 1.085482 2.893255 4.193747 3.015118 35 H 2.153199 4.161218 3.517200 1.086993 2.720286 36 H 2.163796 4.222178 2.678752 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727180 38 H 3.217847 2.427976 2.676910 3.756162 3.736623 39 H 3.718252 3.897207 2.125164 3.560891 4.885707 40 H 5.153939 5.039863 3.415770 5.640871 6.466007 41 H 5.587627 5.716929 3.413997 5.323680 6.974749 42 H 4.944643 2.859099 3.758263 6.230441 5.516783 43 H 4.933408 5.329762 7.130531 5.814566 3.485205 44 H 6.436100 4.443670 4.779955 7.212146 7.011177 45 H 6.334652 6.773683 8.533666 6.910519 4.843369 46 H 4.539809 5.299913 6.186275 4.506478 3.702072 47 H 8.272113 8.666249 10.353254 8.623395 6.853538 48 H 7.012047 7.590545 8.540689 6.864729 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618892 6.743585 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410757 4.182212 6.836637 4.138272 4.804062 22 C 6.631728 7.218613 1.368576 7.985688 8.492371 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715243 1.466499 9.231320 9.083537 25 C 4.525754 4.135587 7.347432 5.119589 4.766206 26 C 9.090105 9.062556 2.502869 10.451024 10.430054 27 C 8.091875 7.500308 2.474429 9.379227 8.864538 28 C 10.282367 10.051921 3.768525 11.633224 11.429333 29 C 9.407735 8.663003 3.750569 10.676533 10.014226 30 C 10.429464 9.877687 4.258802 11.740387 11.245468 31 C 11.772339 11.092318 5.685474 13.067211 12.447926 32 H 2.762487 3.830827 4.305385 3.980708 4.797050 33 H 4.117811 4.453457 3.631034 5.440121 5.704010 34 H 2.948165 4.200767 4.651197 4.234479 5.202720 35 H 4.557801 3.782423 4.045014 5.573031 4.940557 36 H 3.381290 2.936641 5.318383 4.156237 3.786661 37 H 4.560106 4.568724 4.300792 5.513607 5.517176 38 H 3.949308 2.842515 4.895519 4.994761 4.151076 39 H 3.343298 1.079623 6.517514 3.859900 2.142466 40 H 2.146509 3.859153 8.637949 1.078886 3.402921 41 H 3.828910 2.159413 8.837440 3.391502 1.079592 42 H 3.353258 4.695436 7.065892 4.017483 5.210513 43 H 7.544075 8.250246 2.210291 8.889718 9.512425 44 H 5.393290 4.648549 8.085357 5.858490 5.160752 45 H 9.206293 9.448622 2.733142 10.574202 10.794261 46 H 7.338323 6.552740 2.660253 8.577046 7.901301 47 H 11.206783 11.074440 4.640916 12.568385 12.452182 48 H 9.750336 8.750765 4.615147 10.960708 10.063729 21 22 23 24 25 21 C 0.000000 22 C 6.794389 0.000000 23 C 4.761439 8.801037 0.000000 24 C 7.896411 2.531834 9.738132 0.000000 25 C 2.087147 7.657197 5.202298 8.122607 0.000000 26 C 8.912079 3.017881 11.033333 1.399100 9.211239 27 C 8.141490 3.764933 9.692182 1.398722 8.031937 28 C 9.995405 4.397610 12.129750 2.417550 10.092126 29 C 9.312487 4.943824 10.918365 2.418300 9.024047 30 C 10.181128 5.202204 12.082106 2.792497 10.010484 31 C 11.436398 6.605427 13.347022 4.219188 11.123802 32 H 4.767349 4.221320 4.829451 5.677519 5.908326 33 H 3.238323 3.780980 6.088320 4.662064 3.880036 34 H 2.642337 4.406327 5.187478 5.937530 4.126718 35 H 6.316090 4.846448 5.701635 4.826102 6.494156 36 H 5.972462 5.788610 4.296697 6.344171 6.424797 37 H 6.863820 4.692744 5.909589 5.329494 7.510079 38 H 3.744418 5.590422 5.040342 5.599560 3.221469 39 H 4.668060 7.182954 3.362987 7.318935 4.213308 40 H 4.589979 8.502929 2.156410 9.959658 5.817702 41 H 5.635147 9.353993 2.137022 9.740785 5.274020 42 H 1.077115 6.822380 4.895887 8.238497 3.143558 43 H 7.510354 1.076282 9.768397 2.937898 8.441038 44 H 3.128021 8.504410 5.727350 8.732615 1.077061 45 H 9.000596 2.719321 11.276724 2.156613 9.517983 46 H 7.565172 4.027252 8.792115 2.139464 7.353665 47 H 10.826384 5.055487 13.115521 3.397027 10.980828 48 H 9.686267 5.882190 11.069579 3.398077 9.185464 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798948 6.118261 8.060072 7.492661 8.367446 33 H 5.702912 5.016040 6.812702 6.247251 7.051867 34 H 6.926219 6.456171 8.163889 7.768175 8.539984 35 H 6.178227 4.575610 7.103717 5.757294 6.927355 36 H 7.653986 6.268864 8.694855 7.498368 8.630575 37 H 6.517093 5.458929 7.590469 6.699550 7.673555 38 H 6.893239 5.304854 7.759309 6.383222 7.540504 39 H 8.694847 6.926416 9.576409 7.997086 9.269950 40 H 11.122619 10.213005 12.353205 11.537607 12.547788 41 H 11.112819 9.388745 12.037312 10.458710 11.743634 42 H 9.189196 8.637590 10.351400 9.863671 10.662776 43 H 2.908293 4.307745 4.241280 5.305487 5.281415 44 H 9.824053 8.502498 10.603610 9.386938 10.406286 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764173 0.000000 33 H 8.370131 3.318765 0.000000 34 H 9.909974 2.561309 1.772637 0.000000 35 H 8.162804 3.051400 4.246008 4.686546 0.000000 36 H 9.899759 2.502485 4.719850 4.512907 1.770738 37 H 8.970882 2.478190 4.894801 4.821658 1.768292 38 H 8.713359 4.021779 2.544920 3.482242 3.454397 39 H 10.416450 4.278499 4.487971 4.651810 3.448740 40 H 13.901052 4.516155 6.118426 4.701618 6.456059 41 H 12.881604 5.766062 6.551629 6.204166 5.486905 42 H 11.964025 4.685919 3.630338 2.540554 6.708124 43 H 6.614329 5.154684 4.596265 5.166218 5.904582 44 H 11.432350 6.842599 4.767220 5.174695 7.102937 45 H 4.570286 6.834520 5.859037 6.894152 6.664550 46 H 4.584599 5.546142 4.578330 5.999149 3.685758 47 H 2.667719 8.937569 7.673813 8.976772 8.131220 48 H 2.667347 8.015249 6.766783 8.330674 5.952933 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935356 4.792709 0.000000 39 H 3.061708 4.609044 2.381089 0.000000 40 H 4.977724 6.181754 5.966491 4.938706 0.000000 41 H 4.436610 6.201637 4.705819 2.493313 4.286128 42 H 6.206941 6.988940 4.556932 5.337544 4.233840 43 H 6.830304 5.665770 6.565506 8.234413 9.341159 44 H 7.102121 8.264603 3.738352 4.569105 6.585331 45 H 7.989519 6.769602 7.381994 9.192511 11.158751 46 H 5.410898 4.803215 4.449678 5.924729 9.460674 47 H 9.690111 8.521452 8.767017 10.624907 13.251740 48 H 7.718283 7.075758 6.508701 7.981303 11.877473 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392872 7.468877 0.000000 44 H 5.468303 4.156283 9.291930 0.000000 45 H 11.550395 9.158436 2.244364 10.207908 0.000000 46 H 8.378410 8.120466 4.776495 7.796860 4.282069 47 H 13.082083 11.137553 4.688862 11.499897 2.448300 48 H 10.402204 10.322476 6.323701 9.440339 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900742 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066854758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668692691 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2042. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000580 -0.000003178 -0.000002045 2 9 0.000000399 -0.000003324 -0.000000834 3 9 0.000000155 0.000000013 -0.000000494 4 8 -0.000000196 0.000001376 0.000000642 5 7 -0.000000447 -0.000001811 0.000002855 6 7 0.000000356 0.000000179 -0.000001337 7 7 -0.000000609 0.000000007 0.000004076 8 7 -0.000000577 -0.000001823 0.000005278 9 7 -0.000000471 0.000004813 0.000000395 10 6 0.000000076 -0.000000331 0.000000009 11 6 0.000000396 -0.000000526 -0.000001813 12 6 -0.000000173 -0.000001776 0.000001362 13 6 0.000000022 -0.000000190 -0.000000160 14 6 0.000000618 0.000000968 -0.000003125 15 6 0.000000489 -0.000001128 -0.000001743 16 6 0.000000167 -0.000001775 -0.000000458 17 6 -0.000000136 0.000001398 0.000000138 18 6 0.000000240 -0.000000567 -0.000001413 19 6 0.000000321 -0.000001692 -0.000000671 20 6 -0.000000133 0.000001488 0.000000048 21 6 -0.000000812 -0.000002967 0.000003547 22 6 0.000000611 -0.000002605 -0.000001665 23 6 0.000000038 -0.000000037 -0.000000491 24 6 0.000000191 0.000000511 -0.000000964 25 6 -0.000001558 -0.000000952 0.000005020 26 6 0.000000202 -0.000000198 -0.000001048 27 6 -0.000000067 0.000002302 -0.000000570 28 6 0.000000057 0.000000893 -0.000000503 29 6 -0.000000322 0.000003409 -0.000000293 30 6 -0.000000191 0.000002732 -0.000000253 31 6 0.000000005 0.000003965 -0.000000041 32 1 0.000000633 -0.000001806 -0.000002371 33 1 -0.000000252 -0.000001630 0.000001664 34 1 0.000000023 -0.000003195 0.000000774 35 1 0.000000422 0.000002204 -0.000002591 36 1 0.000000608 0.000001339 -0.000003179 37 1 0.000000908 0.000000731 -0.000004422 38 1 -0.000000514 0.000001431 0.000001900 39 1 -0.000000275 0.000002593 0.000000479 40 1 0.000000403 -0.000002917 -0.000001015 41 1 -0.000000236 0.000002762 0.000000240 42 1 -0.000000400 -0.000004215 0.000003117 43 1 0.000000605 -0.000003410 -0.000001687 44 1 -0.000001340 0.000000418 0.000006226 45 1 0.000000407 -0.000001579 -0.000001354 46 1 -0.000000056 0.000002840 -0.000000548 47 1 0.000000154 0.000000402 -0.000000723 48 1 -0.000000320 0.000004859 0.000000039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000057 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 36 DE= -5.91D-12 DEPred=-5.24D-12 R= 1.13D+00 Trust test= 1.13D+00 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00102 0.00238 0.00341 0.00376 0.00620 Eigenvalues --- 0.00819 0.00995 0.01288 0.01406 0.01608 Eigenvalues --- 0.01708 0.01864 0.01917 0.02113 0.02122 Eigenvalues --- 0.02180 0.02188 0.02204 0.02224 0.02231 Eigenvalues --- 0.02235 0.02242 0.02256 0.02265 0.02285 Eigenvalues --- 0.02295 0.02316 0.02319 0.02332 0.02490 Eigenvalues --- 0.02537 0.02572 0.03013 0.03245 0.04024 Eigenvalues --- 0.04781 0.04965 0.05162 0.05298 0.05562 Eigenvalues --- 0.05671 0.05747 0.06025 0.06356 0.06416 Eigenvalues --- 0.07506 0.08160 0.08557 0.09348 0.12639 Eigenvalues --- 0.14857 0.15332 0.15590 0.15976 0.15984 Eigenvalues --- 0.15990 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16018 0.16038 0.16071 0.16467 0.17090 Eigenvalues --- 0.17928 0.19570 0.20415 0.21911 0.22163 Eigenvalues --- 0.22684 0.22849 0.23084 0.23928 0.24036 Eigenvalues --- 0.24309 0.24459 0.24713 0.24974 0.25075 Eigenvalues --- 0.25232 0.25806 0.25950 0.27040 0.27870 Eigenvalues --- 0.28364 0.29439 0.29801 0.30152 0.31659 Eigenvalues --- 0.32451 0.33290 0.34030 0.34630 0.34972 Eigenvalues --- 0.34986 0.35037 0.35278 0.35374 0.35859 Eigenvalues --- 0.35933 0.35944 0.35978 0.36023 0.36057 Eigenvalues --- 0.36149 0.36290 0.36458 0.36504 0.36777 Eigenvalues --- 0.37449 0.41392 0.41777 0.42303 0.42943 Eigenvalues --- 0.43508 0.44955 0.45539 0.46304 0.46821 Eigenvalues --- 0.47131 0.47380 0.47963 0.48123 0.48259 Eigenvalues --- 0.48521 0.49680 0.50000 0.51398 0.52416 Eigenvalues --- 0.53479 0.53776 0.55690 0.57390 0.61343 Eigenvalues --- 0.65769 0.66615 1.28573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-7.39769880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.14021 0.85979 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 0.00000 -0.00000 3.29431 R2 3.23203 0.00000 -0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 0.00000 -0.00000 2.53266 R5 2.65775 0.00000 -0.00000 0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 0.00000 -0.00000 2.73091 R9 2.53009 0.00000 -0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 -0.00000 0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91211 0.00000 -0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 0.00000 -0.00000 2.11709 A38 2.17922 0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 0.00000 -0.00000 2.09396 A45 2.00004 0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12574 A51 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 0.00000 2.08992 A79 2.10074 0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 0.00000 3.13792 D5 -2.88953 0.00000 -0.00000 0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 -0.00000 0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 -0.00000 0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 -0.00000 0.00000 3.13147 D13 1.97095 0.00000 0.00001 -0.00000 0.00001 1.97096 D14 -2.23647 0.00000 0.00001 -0.00000 0.00001 -2.23646 D15 -0.16933 0.00000 0.00001 -0.00000 0.00001 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D21 3.13134 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D23 -3.13918 0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00001 -0.00000 0.00000 -0.00385 D25 3.13247 -0.00000 -0.00000 0.00000 0.00000 3.13247 D26 0.01706 0.00000 0.00000 -0.00000 0.00000 0.01706 D27 -3.13134 0.00000 0.00000 -0.00000 0.00000 -3.13134 D28 -0.00810 -0.00000 -0.00001 0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 0.00000 -3.00427 D33 -2.98643 0.00000 0.00000 -0.00000 0.00000 -2.98642 D34 -0.83165 0.00000 0.00000 -0.00000 0.00000 -0.83165 D35 1.21776 0.00000 0.00000 -0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 -0.00000 0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 -0.00000 0.00000 -3.04001 D49 0.10128 0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 -0.00000 0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 -0.00000 0.00000 -1.04233 D58 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D59 1.04740 0.00000 0.00000 -0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 -0.00000 0.00000 -3.11335 D61 1.07044 0.00000 0.00000 -0.00000 0.00000 1.07044 D62 -1.02362 -0.00000 0.00000 -0.00000 0.00000 -1.02362 D63 1.84482 -0.00000 0.00000 -0.00001 -0.00000 1.84482 D64 -1.29074 -0.00000 0.00001 -0.00001 -0.00000 -1.29074 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00000 -2.27492 D66 0.87270 0.00000 0.00001 -0.00001 -0.00000 0.87270 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00000 -0.18638 D68 2.96124 0.00000 0.00001 -0.00001 -0.00000 2.96124 D69 0.00562 -0.00000 -0.00000 0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D87 -3.13991 -0.00000 -0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.06999 -0.00000 -0.00003 0.00000 -0.00003 -3.07002 D90 0.07130 -0.00000 -0.00003 0.00000 -0.00003 0.07128 D91 0.07360 -0.00000 -0.00003 0.00000 -0.00003 0.07357 D92 -3.06829 -0.00000 -0.00003 0.00000 -0.00003 -3.06832 D93 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 -0.00000 -0.00000 0.00740 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 0.00000 -0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 -0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.778066D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564423 2.599783 2 9 0 -3.557545 -0.955197 1.729968 3 9 0 -6.923251 -0.957189 -1.512649 4 8 0 -0.782795 0.323016 -1.210283 5 7 0 -2.190479 1.985944 0.815537 6 7 0 1.565189 -1.041340 0.233711 7 7 0 -1.982642 2.729250 -0.292322 8 7 0 -3.806301 3.454635 0.810989 9 7 0 8.667003 0.761033 -1.745560 10 6 0 -1.503977 -0.181569 -0.113328 11 6 0 -0.863018 -1.542980 0.272756 12 6 0 -1.380921 0.814008 1.059678 13 6 0 -2.968597 -0.394085 -0.487067 14 6 0 -0.774501 -2.470714 -0.935632 15 6 0 0.493437 -1.360960 0.887051 16 6 0 -3.929607 -0.773106 0.443006 17 6 0 -3.407205 -0.213346 -1.795956 18 6 0 2.658350 -0.932579 1.061962 19 6 0 -5.260547 -0.969041 0.133870 20 6 0 -4.733947 -0.399453 -2.159455 21 6 0 -3.286282 2.421626 1.449538 22 6 0 2.399023 -1.179752 2.382816 23 6 0 -5.637141 -0.774507 -1.182862 24 6 0 3.955752 -0.572923 0.480571 25 6 0 -2.976686 3.597027 -0.247154 26 6 0 5.120968 -0.528735 1.253747 27 6 0 4.036978 -0.265427 -0.881512 28 6 0 6.333029 -0.185321 0.687626 29 6 0 5.244341 0.078609 -1.459331 30 6 0 6.401073 0.120842 -0.675773 31 6 0 7.651087 0.474190 -1.265739 32 1 0 -1.516352 -1.984668 1.025802 33 1 0 -0.338591 1.115789 1.145181 34 1 0 -1.705204 0.377044 1.998918 35 1 0 -0.101484 -2.047686 -1.677015 36 1 0 -1.756168 -2.607088 -1.386150 37 1 0 -0.393830 -3.444387 -0.632688 38 1 0 -1.026781 1.259139 -1.300727 39 1 0 -2.679450 0.074521 -2.539656 40 1 0 -5.971759 -1.258717 0.891668 41 1 0 -5.066916 -0.258370 -3.176680 42 1 0 -3.653721 1.967985 2.354731 43 1 0 3.073734 -1.158474 3.221085 44 1 0 -3.098690 4.356357 -1.001205 45 1 0 5.086047 -0.768882 2.306774 46 1 0 3.137222 -0.299680 -1.477145 47 1 0 7.227850 -0.154849 1.291976 48 1 0 5.298191 0.315248 -2.512076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518674 4.240064 6.279773 0.000000 5 N 4.941227 3.369771 6.040001 2.975038 0.000000 6 N 2.557699 5.337473 8.666630 3.075648 4.858808 7 N 5.852287 4.488332 6.284000 2.841170 1.350205 8 N 7.008611 4.511431 5.880379 4.799392 2.183564 9 N 9.328493 12.824364 15.686381 9.475075 11.222502 10 C 3.786668 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119203 6.344859 2.384907 3.809208 12 C 3.543399 2.883933 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822548 14 C 3.954062 4.140960 6.358524 2.807210 4.993334 15 C 1.743272 4.157596 7.805693 2.977138 4.290721 16 C 5.210164 1.351983 3.580555 3.719849 3.282636 17 C 6.197011 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251727 9.921507 4.310579 5.664773 19 C 6.520916 2.334081 2.340032 4.850404 4.315312 20 C 7.351537 4.101266 2.349995 4.127286 4.583658 21 C 5.785903 3.399288 5.780873 4.212631 1.338865 22 C 1.710317 5.996444 10.105888 5.029179 5.791505 23 C 7.462301 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626058 11.066765 5.110335 6.666046 25 C 6.972037 4.996914 6.157738 4.057083 2.083992 26 C 4.692397 8.702025 12.365263 6.453784 7.744217 27 C 4.963131 8.060545 11.000158 4.866679 6.835925 28 C 6.063433 9.975100 13.459789 7.382100 8.796644 29 C 6.277311 9.418788 12.211716 6.037228 8.005592 30 C 6.748423 10.301433 13.394033 7.206562 8.917252 31 C 8.171207 11.689775 14.646540 8.435419 10.172195 32 H 2.788453 2.392098 6.060859 3.295996 4.032917 33 H 3.236863 3.872031 7.397232 2.524681 2.072516 34 H 3.184685 2.297469 6.429564 3.339570 2.055345 35 H 4.386796 4.974477 6.910333 2.510428 5.181398 36 H 4.820707 3.960290 5.425579 3.092555 5.111946 37 H 3.909471 4.667687 7.042288 3.831218 5.900321 38 H 5.131448 4.526937 6.302807 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892294 40 H 6.938944 2.573578 2.603267 5.817683 4.983141 41 H 8.298888 5.180633 2.589078 4.749571 5.408200 42 H 5.648164 2.990748 5.848342 4.863894 2.123798 43 H 2.442509 6.799898 11.062932 6.058437 6.586803 44 H 7.925267 5.990196 6.566781 4.655633 3.121579 45 H 4.421378 8.664820 12.603439 6.928581 7.922165 46 H 4.892389 7.452193 10.081998 3.978127 6.234170 47 H 6.760358 10.823916 14.448645 8.405956 9.670311 48 H 7.097905 9.901163 12.328082 6.218771 8.363278 6 7 8 9 10 6 N 0.000000 7 N 5.203957 0.000000 8 N 7.028510 2.251491 0.000000 9 N 7.589586 10.927063 13.014405 0.000000 10 C 3.206154 2.955339 4.401935 10.344154 0.000000 11 C 2.479790 4.452507 5.824840 10.010164 1.553489 12 C 3.578282 2.420356 3.594054 10.432302 1.543457 13 C 4.636128 3.281045 4.147208 11.760327 1.526419 14 C 2.980709 5.377089 6.881297 10.012101 2.539390 15 C 1.295247 4.924603 6.456275 8.845376 2.526140 16 C 5.505319 4.074050 4.245516 12.877033 2.557949 17 C 5.434136 3.598495 4.517690 12.113565 2.540576 18 C 1.375802 6.064807 7.816799 6.845028 4.389794 19 C 6.826849 4.960207 4.705552 14.159875 3.846171 20 C 6.768927 4.565594 4.953590 13.457469 3.829727 21 C 6.083350 2.197314 1.321087 12.483879 3.520765 22 C 2.309349 6.452570 7.902799 7.752271 4.739253 23 C 7.345165 5.140501 5.021261 14.397328 4.310281 24 C 2.448498 6.838585 8.750992 5.378753 5.505862 25 C 6.509556 1.320303 1.352110 12.077399 4.057656 26 C 3.734541 7.966559 9.785673 4.820136 6.773427 27 C 2.820550 6.749152 8.844232 4.820511 5.594580 28 C 4.865295 8.865968 10.773602 3.501916 7.877830 29 C 4.202003 7.785697 9.923004 3.501749 6.886161 30 C 5.056046 8.788487 10.840439 2.586257 7.930802 31 C 6.448514 9.941910 12.019467 1.159565 9.250583 32 H 3.318610 4.916900 5.905593 10.905046 2.132824 33 H 3.018007 2.715249 4.196057 9.464827 2.150606 34 H 3.977844 3.295395 3.911182 11.034095 2.194111 35 H 2.727894 5.317447 7.084586 9.207604 2.809714 36 H 4.013344 5.451996 6.765719 10.959740 2.750785 37 H 3.219167 6.383883 7.831070 10.051007 3.485418 38 H 3.790121 2.022814 4.123746 9.716760 1.926986 39 H 5.191693 3.547343 4.890991 11.394906 2.708207 40 H 7.568736 5.763573 5.187620 15.010920 4.704396 41 H 7.498575 5.172827 5.592590 13.845859 4.699421 42 H 6.386845 3.221634 2.148615 13.041064 3.915776 43 H 3.348707 7.281853 8.626947 7.722482 5.747008 44 H 7.239608 2.096557 2.144263 12.325256 4.891238 45 H 4.094907 8.304131 9.957375 5.620079 7.044874 46 H 2.438929 6.065578 8.218452 5.636988 4.838872 47 H 5.828509 9.780654 11.619476 3.483766 8.844230 48 H 4.828559 7.985314 10.187752 3.483556 7.229821 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054121 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838907 4.483979 17 C 3.538416 3.649100 1.392205 3.573094 4.871402 18 C 3.659982 4.400714 5.861058 4.259191 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816289 20 C 4.712472 4.803966 2.431742 4.633042 6.126274 21 C 4.793237 2.523257 3.432141 5.994420 5.376860 22 C 3.901949 4.473674 6.137169 4.769689 2.429281 23 C 5.049914 5.066338 2.783879 5.155920 6.497112 24 C 4.919832 5.544278 6.993920 5.289852 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157095 26 C 6.148099 6.641926 8.275846 6.581885 4.716048 27 C 5.193692 5.855512 7.017850 5.293066 4.109098 28 C 7.334742 7.787303 9.377831 7.640351 5.960095 29 C 6.552061 7.126030 8.283784 6.557421 5.490806 30 C 7.512326 8.003231 9.385706 7.633647 6.287951 31 C 8.884027 9.332749 10.683535 8.931516 7.696379 32 H 1.090418 2.802156 2.632061 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169269 2.625488 34 H 2.715769 1.085482 2.893254 4.193747 3.015117 35 H 2.153199 4.161218 3.517202 1.086993 2.720286 36 H 2.163796 4.222178 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756161 3.736624 39 H 3.718252 3.897207 2.125164 3.560891 4.885708 40 H 5.153940 5.039863 3.415770 5.640874 6.466006 41 H 5.587628 5.716929 3.413998 5.323682 6.974750 42 H 4.944645 2.859099 3.758269 6.230445 5.516782 43 H 4.933408 5.329758 7.130530 5.814567 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334653 6.773660 8.533658 6.910532 4.843370 46 H 4.539810 5.299942 6.186291 4.506462 3.702072 47 H 8.272114 8.666233 10.353249 8.623404 6.853539 48 H 7.012047 7.590568 8.540703 6.864718 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743586 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410761 4.182217 6.836634 4.138276 4.804066 22 C 6.631726 7.218613 1.368576 7.985685 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715246 1.466499 9.231320 9.083540 25 C 4.525753 4.135587 7.347432 5.119587 4.766205 26 C 9.090100 9.062555 2.502870 10.451021 10.430053 27 C 8.091882 7.500319 2.474429 9.379234 8.864548 28 C 10.282364 10.051921 3.768525 11.633222 11.429333 29 C 9.407743 8.663014 3.750569 10.676541 10.014237 30 C 10.429466 9.877693 4.258803 11.740390 11.245474 31 C 11.772342 11.092325 5.685474 13.067215 12.447934 32 H 2.762487 3.830826 4.305384 3.980708 4.797050 33 H 4.117811 4.453457 3.631032 5.440121 5.704010 34 H 2.948164 4.200766 4.651194 4.234478 5.202720 35 H 4.557803 3.782426 4.045015 5.573034 4.940560 36 H 3.381293 2.936642 5.318384 4.156240 3.786663 37 H 4.560107 4.568725 4.300793 5.513609 5.517177 38 H 3.949307 2.842513 4.895521 4.994760 4.151074 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637949 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353265 4.695443 7.065887 4.017491 5.210521 43 H 7.544072 8.250246 2.210291 8.889715 9.512424 44 H 5.393288 4.648547 8.085358 5.858487 5.160749 45 H 9.206284 9.448616 2.733142 10.574194 10.794256 46 H 7.338337 6.552757 2.660253 8.577059 7.901316 47 H 11.206777 11.074437 4.640916 12.568380 12.452180 48 H 9.750348 8.750781 4.615147 10.960720 10.063744 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761443 8.801036 0.000000 24 C 7.896409 2.531834 9.738134 0.000000 25 C 2.087146 7.657194 5.202296 8.122609 0.000000 26 C 8.912060 3.017880 11.033331 1.399100 9.211222 27 C 8.141510 3.764934 9.692190 1.398722 8.031964 28 C 9.995390 4.397609 12.129750 2.417550 10.092114 29 C 9.312506 4.943824 10.918374 2.418300 9.024075 30 C 10.181130 5.202204 12.082111 2.792497 10.010492 31 C 11.436402 6.605427 13.347027 4.219188 11.123812 32 H 4.767351 4.221319 4.829451 5.677519 5.908326 33 H 3.238321 3.780977 6.088320 4.662064 3.880037 34 H 2.642336 4.406322 5.187478 5.937529 4.126717 35 H 6.316092 4.846449 5.701638 4.826103 6.494157 36 H 5.972466 5.788610 4.296700 6.344171 6.424797 37 H 6.863822 4.692746 5.909590 5.329495 7.510079 38 H 3.744420 5.590422 5.040340 5.599564 3.221470 39 H 4.668064 7.182954 3.362987 7.318939 4.213308 40 H 4.589982 8.502926 2.156410 9.959659 5.817700 41 H 5.635152 9.353993 2.137022 9.740789 5.274018 42 H 1.077115 6.822371 4.895895 8.238493 3.143558 43 H 7.510347 1.076282 9.768395 2.937898 8.441035 44 H 3.128021 8.504408 5.727347 8.732618 1.077061 45 H 9.000561 2.719319 11.276718 2.156614 9.517950 46 H 7.565209 4.027253 8.792128 2.139464 7.353712 47 H 10.826358 5.055485 13.115518 3.397027 10.980804 48 H 9.686299 5.882191 11.069593 3.398077 9.185507 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118260 8.060073 7.492660 8.367446 33 H 5.702897 5.016059 6.812691 6.247268 7.051870 34 H 6.926207 6.456183 8.163880 7.768187 8.539986 35 H 6.178234 4.575602 7.103723 5.757288 6.927355 36 H 7.653993 6.268858 8.694861 7.498363 8.630575 37 H 6.517105 5.458915 7.590479 6.699538 7.673554 38 H 6.893232 5.304875 7.759305 6.383242 7.540511 39 H 8.694846 6.926428 9.576410 7.997098 9.269957 40 H 11.122615 10.213012 12.353203 11.537614 12.547791 41 H 11.112819 9.388755 12.037314 10.458721 11.743641 42 H 9.189175 8.637606 10.351383 9.863687 10.662776 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824037 8.502527 10.603598 9.386968 10.406296 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370134 3.318766 0.000000 34 H 9.909976 2.561309 1.772637 0.000000 35 H 8.162804 3.051400 4.246008 4.686546 0.000000 36 H 9.899759 2.502485 4.719849 4.512907 1.770738 37 H 8.970881 2.478189 4.894800 4.821658 1.768292 38 H 8.713367 4.021779 2.544921 3.482242 3.454397 39 H 10.416458 4.278499 4.487971 4.651810 3.448742 40 H 13.901055 4.516155 6.118426 4.701617 6.456062 41 H 12.881613 5.766062 6.551630 6.204165 5.486908 42 H 11.964026 4.685922 3.630335 2.540554 6.708128 43 H 6.614329 5.154683 4.596261 5.166214 5.904582 44 H 11.432362 6.842598 4.767221 5.174695 7.102938 45 H 4.570285 6.834522 5.859009 6.894129 6.664562 46 H 4.584599 5.546141 4.578365 5.999172 3.685741 47 H 2.667719 8.937570 7.673794 8.976756 8.131229 48 H 2.667347 8.015248 6.766810 8.330693 5.952922 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935354 4.792709 0.000000 39 H 3.061707 4.609045 2.381088 0.000000 40 H 4.977727 6.181756 5.966490 4.938706 0.000000 41 H 4.436612 6.201639 4.705817 2.493313 4.286128 42 H 6.206947 6.988943 4.556935 5.337550 4.233847 43 H 6.830305 5.665772 6.565506 8.234413 9.341156 44 H 7.102120 8.264603 3.738352 4.569104 6.585328 45 H 7.989531 6.769624 7.381978 9.192506 11.158743 46 H 5.410885 4.803188 4.449715 5.924747 9.460686 47 H 9.690120 8.521468 8.767007 10.624906 13.251735 48 H 7.718274 7.075738 6.508731 7.981320 11.877484 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392871 7.468867 0.000000 44 H 5.468300 4.156283 9.291928 0.000000 45 H 11.550391 9.158400 2.244360 10.207875 0.000000 46 H 8.378425 8.120498 4.776498 7.796910 4.282069 47 H 13.082082 11.137525 4.688860 11.499874 2.448300 48 H 10.402220 10.322504 6.323702 9.440387 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065254626 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667092599 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2589 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3314 1626. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000657 -0.000003187 -0.000002028 2 9 0.000000405 -0.000003331 -0.000000830 3 9 0.000000121 0.000000006 -0.000000518 4 8 -0.000000226 0.000001393 0.000000645 5 7 -0.000000507 -0.000001750 0.000002930 6 7 0.000000324 0.000000141 -0.000001422 7 7 -0.000000714 -0.000000114 0.000004116 8 7 -0.000000792 -0.000001955 0.000005199 9 7 -0.000000401 0.000004824 0.000000364 10 6 0.000000010 -0.000000296 0.000000034 11 6 0.000000419 -0.000000599 -0.000001852 12 6 -0.000000208 -0.000001753 0.000001340 13 6 0.000000017 -0.000000221 -0.000000115 14 6 0.000000601 0.000001006 -0.000003093 15 6 0.000000414 -0.000001112 -0.000001713 16 6 0.000000221 -0.000001735 -0.000000573 17 6 -0.000000109 0.000001394 0.000000179 18 6 0.000000318 -0.000000593 -0.000001312 19 6 0.000000309 -0.000001700 -0.000000674 20 6 -0.000000115 0.000001501 0.000000020 21 6 -0.000000639 -0.000003015 0.000003561 22 6 0.000000554 -0.000002565 -0.000001670 23 6 0.000000063 -0.000000057 -0.000000405 24 6 0.000000168 0.000000508 -0.000000995 25 6 -0.000001326 -0.000000749 0.000005017 26 6 0.000000246 -0.000000203 -0.000001027 27 6 -0.000000035 0.000002332 -0.000000576 28 6 0.000000107 0.000000912 -0.000000693 29 6 -0.000000191 0.000003451 -0.000000238 30 6 -0.000000118 0.000002738 -0.000000254 31 6 -0.000000272 0.000003898 0.000000086 32 1 0.000000637 -0.000001808 -0.000002379 33 1 -0.000000259 -0.000001635 0.000001649 34 1 0.000000050 -0.000003167 0.000000777 35 1 0.000000421 0.000002202 -0.000002592 36 1 0.000000605 0.000001336 -0.000003184 37 1 0.000000913 0.000000723 -0.000004421 38 1 -0.000000493 0.000001428 0.000001888 39 1 -0.000000282 0.000002599 0.000000468 40 1 0.000000408 -0.000002919 -0.000001019 41 1 -0.000000237 0.000002763 0.000000233 42 1 -0.000000395 -0.000004210 0.000003093 43 1 0.000000594 -0.000003417 -0.000001698 44 1 -0.000001364 0.000000436 0.000006220 45 1 0.000000397 -0.000001610 -0.000001344 46 1 -0.000000079 0.000002869 -0.000000549 47 1 0.000000125 0.000000363 -0.000000728 48 1 -0.000000343 0.000004876 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000022 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 37 DE= -7.28D-12 DEPred=-1.78D-11 R= 4.09D-01 Trust test= 4.09D-01 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00248 0.00349 0.00372 0.00625 Eigenvalues --- 0.00820 0.00996 0.01289 0.01408 0.01608 Eigenvalues --- 0.01720 0.01864 0.01916 0.02113 0.02122 Eigenvalues --- 0.02180 0.02188 0.02203 0.02224 0.02230 Eigenvalues --- 0.02233 0.02242 0.02256 0.02265 0.02285 Eigenvalues --- 0.02294 0.02316 0.02319 0.02332 0.02490 Eigenvalues --- 0.02537 0.02562 0.02996 0.03244 0.04019 Eigenvalues --- 0.04821 0.04974 0.05162 0.05259 0.05567 Eigenvalues --- 0.05671 0.05748 0.06035 0.06360 0.06414 Eigenvalues --- 0.07517 0.08149 0.08610 0.09347 0.12666 Eigenvalues --- 0.14849 0.15345 0.15589 0.15978 0.15987 Eigenvalues --- 0.15995 0.16001 0.16002 0.16003 0.16011 Eigenvalues --- 0.16021 0.16040 0.16071 0.16507 0.17094 Eigenvalues --- 0.17885 0.19530 0.20355 0.21916 0.22177 Eigenvalues --- 0.22638 0.22854 0.23114 0.23933 0.24067 Eigenvalues --- 0.24318 0.24431 0.24717 0.24974 0.25076 Eigenvalues --- 0.25225 0.25816 0.26005 0.26978 0.27814 Eigenvalues --- 0.28393 0.29415 0.29668 0.30193 0.31576 Eigenvalues --- 0.32463 0.33300 0.34030 0.34633 0.34975 Eigenvalues --- 0.34987 0.35041 0.35277 0.35381 0.35874 Eigenvalues --- 0.35933 0.35942 0.35976 0.36024 0.36059 Eigenvalues --- 0.36152 0.36300 0.36452 0.36504 0.36781 Eigenvalues --- 0.37504 0.41466 0.41764 0.42319 0.42941 Eigenvalues --- 0.43507 0.44936 0.45438 0.46277 0.46854 Eigenvalues --- 0.47150 0.47391 0.48021 0.48116 0.48274 Eigenvalues --- 0.48551 0.49852 0.49999 0.51404 0.52416 Eigenvalues --- 0.53504 0.53773 0.55716 0.57381 0.61248 Eigenvalues --- 0.65792 0.66502 1.28579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.24687780D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.95363 0.04637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 -0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 -0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 -0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 -0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 -0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 -0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 -0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 -0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 -0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 -0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 -0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 -0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 -0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 -0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 -0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 -0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 0.00000 0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 -0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 -0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 -0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 -0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 -0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 -0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 -0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 -0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00001 -0.00001 -0.00811 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 -0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 -0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 -0.00000 0.00000 0.00000 -2.98642 D34 -0.83165 -0.00000 -0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 -0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 -0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 -0.00000 0.00000 0.00000 -2.95882 D38 -0.90941 0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 -0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 -0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 -0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12644 0.00000 -0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 -0.00000 -0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 -0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 -0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 -0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 0.00000 0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00000 0.00000 1.84483 D64 -1.29074 0.00000 0.00000 0.00000 0.00000 -1.29074 D65 -2.27492 0.00000 0.00000 0.00000 0.00000 -2.27492 D66 0.87270 0.00000 0.00000 0.00000 0.00000 0.87270 D67 -0.18638 0.00000 0.00000 0.00000 0.00000 -0.18638 D68 2.96124 0.00000 0.00000 0.00000 0.00000 2.96124 D69 0.00562 0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 0.00000 -0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 -0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 -0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 -0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 -0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07002 0.00000 0.00000 -0.00000 0.00000 -3.07002 D90 0.07128 0.00000 0.00000 0.00000 0.00000 0.07128 D91 0.07357 -0.00000 0.00000 -0.00000 0.00000 0.07357 D92 -3.06832 0.00000 0.00000 -0.00000 0.00000 -3.06832 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 -0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 -0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 -0.00000 0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 -0.00000 0.00000 0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.791587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564432 2.599782 2 9 0 -3.557544 -0.955191 1.729970 3 9 0 -6.923253 -0.957186 -1.512643 4 8 0 -0.782795 0.323011 -1.210286 5 7 0 -2.190474 1.985944 0.815533 6 7 0 1.565188 -1.041341 0.233711 7 7 0 -1.982637 2.729248 -0.292328 8 7 0 -3.806292 3.454639 0.810987 9 7 0 8.666998 0.761047 -1.745556 10 6 0 -1.503977 -0.181571 -0.113330 11 6 0 -0.863019 -1.542982 0.272755 12 6 0 -1.380917 0.814008 1.059674 13 6 0 -2.968597 -0.394085 -0.487067 14 6 0 -0.774503 -2.470718 -0.935632 15 6 0 0.493436 -1.360964 0.887051 16 6 0 -3.929607 -0.773103 0.443008 17 6 0 -3.407207 -0.213349 -1.795956 18 6 0 2.658349 -0.932583 1.061963 19 6 0 -5.260547 -0.969036 0.133874 20 6 0 -4.733949 -0.399455 -2.159453 21 6 0 -3.286274 2.421630 1.449536 22 6 0 2.399023 -1.179762 2.382816 23 6 0 -5.637143 -0.774505 -1.182858 24 6 0 3.955751 -0.572924 0.480572 25 6 0 -2.976681 3.597025 -0.247161 26 6 0 5.120967 -0.528739 1.253748 27 6 0 4.036975 -0.265420 -0.881510 28 6 0 6.333027 -0.185321 0.687627 29 6 0 5.244337 0.078619 -1.459327 30 6 0 6.401070 0.120849 -0.675770 31 6 0 7.651084 0.474201 -1.265736 32 1 0 -1.516354 -1.984669 1.025802 33 1 0 -0.338587 1.115787 1.145176 34 1 0 -1.705200 0.377045 1.998916 35 1 0 -0.101485 -2.047692 -1.677014 36 1 0 -1.756170 -2.607090 -1.386151 37 1 0 -0.393835 -3.444391 -0.632687 38 1 0 -1.026780 1.259134 -1.300732 39 1 0 -2.679452 0.074514 -2.539658 40 1 0 -5.971760 -1.258709 0.891674 41 1 0 -5.066918 -0.258374 -3.176678 42 1 0 -3.653712 1.967991 2.354731 43 1 0 3.073735 -1.158487 3.221084 44 1 0 -3.098685 4.356353 -1.001213 45 1 0 5.086047 -0.768891 2.306773 46 1 0 3.137219 -0.299671 -1.477142 47 1 0 7.227849 -0.154851 1.291977 48 1 0 5.298187 0.315264 -2.512071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518677 4.240063 6.279773 0.000000 5 N 4.941231 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666629 3.075647 4.858803 7 N 5.852292 4.488330 6.283999 2.841170 1.350205 8 N 7.008615 4.511430 5.880382 4.799393 2.183564 9 N 9.328493 12.824359 15.686380 9.475071 11.222489 10 C 3.786670 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344859 2.384907 3.809208 12 C 3.543402 2.883932 6.361716 2.398238 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822548 14 C 3.954060 4.140962 6.358525 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977139 4.290721 16 C 5.210164 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251725 9.921507 4.310580 5.664769 19 C 6.520915 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127287 4.583659 21 C 5.785906 3.399286 5.780875 4.212631 1.338865 22 C 1.710317 5.996443 10.105888 5.029182 5.791507 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626055 11.066765 5.110334 6.666039 25 C 6.972041 4.996910 6.157736 4.057082 2.083992 26 C 4.692397 8.702022 12.365262 6.453785 7.744212 27 C 4.963131 8.060541 11.000157 4.866675 6.835913 28 C 6.063433 9.975097 13.459789 7.382099 8.796637 29 C 6.277311 9.418784 12.211715 6.037223 8.005579 30 C 6.748423 10.301429 13.394033 7.206559 8.917242 31 C 8.171207 11.689771 14.646540 8.435416 10.172183 32 H 2.788453 2.392099 6.060857 3.295995 4.032917 33 H 3.236868 3.872030 7.397232 2.524681 2.072516 34 H 3.184687 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974479 6.910336 2.510428 5.181398 36 H 4.820706 3.960294 5.425581 3.092552 5.111946 37 H 3.909468 4.667689 7.042288 3.831218 5.900321 38 H 5.131452 4.526937 6.302807 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892296 40 H 6.938943 2.573578 2.603267 5.817683 4.983140 41 H 8.298888 5.180633 2.589078 4.749571 5.408202 42 H 5.648166 2.990747 5.848345 4.863895 2.123798 43 H 2.442509 6.799897 11.062932 6.058440 6.586806 44 H 7.925271 5.990193 6.566778 4.655632 3.121579 45 H 4.421378 8.664818 12.603439 6.928582 7.922163 46 H 4.892388 7.452189 10.081997 3.978121 6.234156 47 H 6.760358 10.823912 14.448644 8.405955 9.670306 48 H 7.097904 9.901158 12.328081 6.218765 8.363263 6 7 8 9 10 6 N 0.000000 7 N 5.203953 0.000000 8 N 7.028505 2.251491 0.000000 9 N 7.589586 10.927050 13.014389 0.000000 10 C 3.206152 2.955338 4.401936 10.344149 0.000000 11 C 2.479790 4.452507 5.824840 10.010164 1.553489 12 C 3.578278 2.420356 3.594054 10.432293 1.543457 13 C 4.636126 3.281044 4.147210 11.760324 1.526419 14 C 2.980710 5.377088 6.881298 10.012105 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526141 16 C 5.505318 4.074048 4.245517 12.877030 2.557949 17 C 5.434135 3.598496 4.517693 12.113563 2.540576 18 C 1.375802 6.064805 7.816795 6.845028 4.389793 19 C 6.826848 4.960206 4.705554 14.159872 3.846171 20 C 6.768927 4.565595 4.953594 13.457469 3.829727 21 C 6.083345 2.197314 1.321087 12.483865 3.520765 22 C 2.309349 6.452573 7.902800 7.752271 4.739254 23 C 7.345165 5.140500 5.021264 14.397327 4.310281 24 C 2.448498 6.838579 8.750985 5.378753 5.505860 25 C 6.509551 1.320303 1.352110 12.077385 4.057654 26 C 3.734541 7.966556 9.785667 4.820136 6.773426 27 C 2.820550 6.749141 8.844219 4.820511 5.594575 28 C 4.865295 8.865962 10.773593 3.501916 7.877828 29 C 4.202003 7.785684 9.922989 3.501749 6.886156 30 C 5.056046 8.788477 10.840426 2.586257 7.930799 31 C 6.448514 9.941898 12.019453 1.159565 9.250579 32 H 3.318610 4.916900 5.905593 10.905047 2.132823 33 H 3.018001 2.715249 4.196056 9.464816 2.150606 34 H 3.977839 3.295395 3.911182 11.034085 2.194111 35 H 2.727894 5.317447 7.084588 9.207606 2.809715 36 H 4.013345 5.451994 6.765720 10.959743 2.750785 37 H 3.219171 6.383882 7.831071 10.051014 3.485418 38 H 3.790119 2.022814 4.123746 9.716754 1.926986 39 H 5.191693 3.547345 4.890995 11.394905 2.708208 40 H 7.568735 5.763572 5.187621 15.010917 4.704396 41 H 7.498575 5.172828 5.592595 13.845859 4.699421 42 H 6.386840 3.221634 2.148615 13.041050 3.915776 43 H 3.348707 7.281857 8.626950 7.722482 5.747010 44 H 7.239603 2.096557 2.144263 12.325242 4.891236 45 H 4.094907 8.304131 9.957373 5.620079 7.044874 46 H 2.438929 6.065563 8.218437 5.636988 4.838866 47 H 5.828509 9.780650 11.619468 3.483766 8.844229 48 H 4.828559 7.985298 10.187734 3.483556 7.229816 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538415 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400711 5.861057 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793237 2.523257 3.432142 5.994421 5.376859 22 C 3.901949 4.473675 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155921 6.497111 24 C 4.919832 5.544273 6.993919 5.289854 3.574053 25 C 5.581895 3.464025 3.998322 6.491616 6.157094 26 C 6.148099 6.641922 8.275845 6.581886 4.716048 27 C 5.193692 5.855503 7.017847 5.293070 4.109098 28 C 7.334742 7.787298 9.377830 7.640353 5.960095 29 C 6.552061 7.126020 8.283781 6.557425 5.490806 30 C 7.512326 8.003222 9.385704 7.633650 6.287951 31 C 8.884027 9.332740 10.683533 8.931519 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676909 3.756160 3.736625 39 H 3.718251 3.897208 2.125164 3.560889 4.885708 40 H 5.153940 5.039862 3.415770 5.640876 6.466006 41 H 5.587627 5.716930 3.413998 5.323681 6.974750 42 H 4.944646 2.859099 3.758271 6.230447 5.516781 43 H 4.933408 5.329761 7.130531 5.814566 3.485205 44 H 6.436098 4.443669 4.779951 7.212144 7.011176 45 H 6.334654 6.773658 8.533658 6.910532 4.843371 46 H 4.539809 5.299931 6.186287 4.506467 3.702072 47 H 8.272114 8.666228 10.353248 8.623406 6.853539 48 H 7.012047 7.590556 8.540699 6.864723 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182219 6.836629 4.138276 4.804069 22 C 6.631725 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887987 7.715245 1.466499 9.231319 9.083540 25 C 4.525750 4.135586 7.347429 5.119584 4.766204 26 C 9.090099 9.062555 2.502870 10.451019 10.430053 27 C 8.091879 7.500317 2.474429 9.379232 8.864547 28 C 10.282362 10.051921 3.768525 11.633220 11.429333 29 C 9.407739 8.663012 3.750569 10.676538 10.014236 30 C 10.429464 9.877692 4.258803 11.740388 11.245474 31 C 11.772339 11.092324 5.685474 13.067213 12.447933 32 H 2.762487 3.830825 4.305385 3.980707 4.797048 33 H 4.117811 4.453458 3.631028 5.440120 5.704010 34 H 2.948164 4.200767 4.651190 4.234478 5.202720 35 H 4.557806 3.782427 4.045014 5.573037 4.940562 36 H 3.381296 2.936640 5.318385 4.156243 3.786662 37 H 4.560108 4.568724 4.300796 5.513610 5.517176 38 H 3.949307 2.842514 4.895521 4.994760 4.151075 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353266 4.695446 7.065882 4.017493 5.210525 43 H 7.544072 8.250247 2.210291 8.889714 9.512425 44 H 5.393285 4.648546 8.085356 5.858484 5.160748 45 H 9.206283 9.448617 2.733142 10.574193 10.794256 46 H 7.338333 6.552755 2.660253 8.577056 7.901315 47 H 11.206775 11.074437 4.640916 12.568379 12.452181 48 H 9.750344 8.750779 4.615147 10.960717 10.063742 21 22 23 24 25 21 C 0.000000 22 C 6.794383 0.000000 23 C 4.761445 8.801035 0.000000 24 C 7.896402 2.531834 9.738133 0.000000 25 C 2.087146 7.657197 5.202294 8.122603 0.000000 26 C 8.912054 3.017881 11.033330 1.399100 9.211219 27 C 8.141498 3.764934 9.692189 1.398722 8.031952 28 C 9.995382 4.397609 12.129749 2.417550 10.092108 29 C 9.312493 4.943824 10.918373 2.418300 9.024061 30 C 10.181118 5.202204 12.082110 2.792497 10.010481 31 C 11.436388 6.605427 13.347026 4.219188 11.123800 32 H 4.767351 4.221319 4.829449 5.677519 5.908325 33 H 3.238321 3.780979 6.088320 4.662057 3.880037 34 H 2.642336 4.406322 5.187478 5.937522 4.126717 35 H 6.316093 4.846448 5.701641 4.826104 6.494156 36 H 5.972467 5.788610 4.296702 6.344173 6.424795 37 H 6.863822 4.692745 5.909591 5.329499 7.510078 38 H 3.744420 5.590426 5.040341 5.599562 3.221469 39 H 4.668067 7.182956 3.362987 7.318939 4.213309 40 H 4.589982 8.502925 2.156410 9.959657 5.817696 41 H 5.635155 9.353994 2.137023 9.740789 5.274018 42 H 1.077115 6.822371 4.895898 8.238485 3.143558 43 H 7.510349 1.076282 9.768395 2.937898 8.441040 44 H 3.128021 8.504412 5.727344 8.732613 1.077061 45 H 9.000558 2.719319 11.276718 2.156614 9.517951 46 H 7.565196 4.027253 8.792127 2.139464 7.353698 47 H 10.826351 5.055486 13.115518 3.397027 10.980800 48 H 9.686283 5.882191 11.069591 3.398077 9.185490 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118260 8.060074 7.492661 8.367447 33 H 5.702892 5.016047 6.812684 6.247255 7.051860 34 H 6.926202 6.456174 8.163873 7.768177 8.539977 35 H 6.178234 4.575605 7.103723 5.757291 6.927357 36 H 7.653994 6.268860 8.694862 7.498366 8.630577 37 H 6.517108 5.458923 7.590483 6.699546 7.673560 38 H 6.893232 5.304868 7.759303 6.383234 7.540506 39 H 8.694847 6.926427 9.576411 7.997097 9.269957 40 H 11.122613 10.213010 12.353201 11.537612 12.547788 41 H 11.112820 9.388755 12.037314 10.458721 11.743642 42 H 9.189168 8.637595 10.351374 9.863673 10.662764 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824034 8.502515 10.603593 9.386954 10.406285 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370123 3.318766 0.000000 34 H 9.909967 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719848 4.512908 1.770738 37 H 8.970888 2.478189 4.894800 4.821658 1.768292 38 H 8.713361 4.021779 2.544921 3.482242 3.454397 39 H 10.416458 4.278497 4.487972 4.651810 3.448742 40 H 13.901052 4.516154 6.118425 4.701617 6.456065 41 H 12.881613 5.766059 6.551630 6.204166 5.486910 42 H 11.964013 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154683 4.596265 5.166214 5.904580 44 H 11.432349 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834523 5.859008 6.894127 6.664561 46 H 4.584599 5.546141 4.578351 5.999162 3.685746 47 H 2.667719 8.937571 7.673788 8.976750 8.131229 48 H 2.667347 8.015248 6.766795 8.330682 5.952926 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792709 0.000000 39 H 3.061703 4.609043 2.381089 0.000000 40 H 4.977732 6.181758 5.966490 4.938706 0.000000 41 H 4.436610 6.201637 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337554 4.233848 43 H 6.830304 5.665770 6.565511 8.234415 9.341154 44 H 7.102117 8.264602 3.738351 4.569105 6.585325 45 H 7.989530 6.769625 7.381980 9.192507 11.158742 46 H 5.410888 4.803197 4.449706 5.924745 9.460683 47 H 9.690121 8.521471 8.767006 10.624907 13.251733 48 H 7.718277 7.075748 6.508720 7.981318 11.877482 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392872 7.468867 0.000000 44 H 5.468300 4.156283 9.291933 0.000000 45 H 11.550392 9.158396 2.244360 10.207876 0.000000 46 H 8.378424 8.120486 4.776497 7.796895 4.282069 47 H 13.082083 11.137517 4.688860 11.499869 2.448300 48 H 10.402219 10.322488 6.323702 9.440368 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900742 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067203242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669041211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2589 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 3.54D-15 for 2328 2221. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000727 -0.000003325 -0.000002034 2 9 0.000000384 -0.000003342 -0.000000856 3 9 0.000000071 0.000000003 -0.000000543 4 8 -0.000000242 0.000001393 0.000000618 5 7 -0.000000531 -0.000001665 0.000002920 6 7 0.000000341 0.000000151 -0.000001485 7 7 -0.000001059 -0.000000467 0.000004009 8 7 -0.000001320 -0.000002333 0.000004837 9 7 -0.000000411 0.000004817 0.000000375 10 6 -0.000000040 -0.000000266 0.000000045 11 6 0.000000413 -0.000000609 -0.000001858 12 6 -0.000000233 -0.000001708 0.000001342 13 6 -0.000000019 -0.000000258 -0.000000134 14 6 0.000000599 0.000000995 -0.000003097 15 6 0.000000366 -0.000001015 -0.000001641 16 6 0.000000294 -0.000001714 -0.000000606 17 6 -0.000000066 0.000001406 0.000000242 18 6 0.000000390 -0.000000754 -0.000001219 19 6 0.000000309 -0.000001709 -0.000000649 20 6 -0.000000096 0.000001514 -0.000000014 21 6 -0.000000242 -0.000002963 0.000003757 22 6 0.000000470 -0.000002384 -0.000001678 23 6 0.000000101 -0.000000071 -0.000000369 24 6 0.000000168 0.000000484 -0.000000988 25 6 -0.000000754 -0.000000194 0.000005338 26 6 0.000000251 -0.000000183 -0.000001024 27 6 -0.000000030 0.000002339 -0.000000614 28 6 0.000000076 0.000000905 -0.000000637 29 6 -0.000000209 0.000003445 -0.000000255 30 6 -0.000000144 0.000002737 -0.000000266 31 6 -0.000000229 0.000003905 0.000000051 32 1 0.000000658 -0.000001812 -0.000002385 33 1 -0.000000258 -0.000001643 0.000001652 34 1 0.000000064 -0.000003162 0.000000765 35 1 0.000000419 0.000002203 -0.000002598 36 1 0.000000610 0.000001334 -0.000003179 37 1 0.000000915 0.000000720 -0.000004423 38 1 -0.000000506 0.000001407 0.000001907 39 1 -0.000000284 0.000002613 0.000000467 40 1 0.000000410 -0.000002926 -0.000001011 41 1 -0.000000247 0.000002767 0.000000228 42 1 -0.000000408 -0.000004180 0.000003084 43 1 0.000000572 -0.000003392 -0.000001712 44 1 -0.000001403 0.000000444 0.000006199 45 1 0.000000399 -0.000001598 -0.000001350 46 1 -0.000000066 0.000002862 -0.000000554 47 1 0.000000130 0.000000368 -0.000000718 48 1 -0.000000341 0.000004861 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000041 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 38 DE= 4.32D-11 DEPred=-1.79D-12 R=-2.41D+01 Trust test=-2.41D+01 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00221 0.00332 0.00379 0.00620 Eigenvalues --- 0.00826 0.00995 0.01285 0.01408 0.01608 Eigenvalues --- 0.01719 0.01864 0.01916 0.02112 0.02122 Eigenvalues --- 0.02180 0.02187 0.02205 0.02224 0.02231 Eigenvalues --- 0.02234 0.02242 0.02256 0.02265 0.02285 Eigenvalues --- 0.02294 0.02316 0.02319 0.02332 0.02488 Eigenvalues --- 0.02537 0.02568 0.03088 0.03247 0.04032 Eigenvalues --- 0.04833 0.04975 0.05162 0.05242 0.05572 Eigenvalues --- 0.05672 0.05748 0.06025 0.06380 0.06426 Eigenvalues --- 0.07527 0.08161 0.08601 0.09362 0.12680 Eigenvalues --- 0.14872 0.15363 0.15593 0.15977 0.15982 Eigenvalues --- 0.15988 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16019 0.16041 0.16073 0.16501 0.17099 Eigenvalues --- 0.17930 0.19541 0.20405 0.21919 0.22169 Eigenvalues --- 0.22686 0.22867 0.23087 0.23952 0.24036 Eigenvalues --- 0.24302 0.24471 0.24719 0.24977 0.25075 Eigenvalues --- 0.25221 0.25825 0.25993 0.27043 0.27859 Eigenvalues --- 0.28437 0.29440 0.29818 0.30213 0.31727 Eigenvalues --- 0.32530 0.33279 0.34072 0.34641 0.34974 Eigenvalues --- 0.34989 0.35043 0.35286 0.35393 0.35872 Eigenvalues --- 0.35934 0.35944 0.35980 0.36024 0.36059 Eigenvalues --- 0.36151 0.36307 0.36452 0.36509 0.36790 Eigenvalues --- 0.37544 0.41458 0.41781 0.42319 0.42944 Eigenvalues --- 0.43512 0.44965 0.45557 0.46316 0.46774 Eigenvalues --- 0.47104 0.47394 0.47934 0.48116 0.48290 Eigenvalues --- 0.48572 0.49779 0.50005 0.51427 0.52488 Eigenvalues --- 0.53519 0.53775 0.55721 0.57398 0.61425 Eigenvalues --- 0.65802 0.66559 1.28590 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-3.73401473D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.80373777D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21585 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88953 0.00000 0.00000 0.00001 0.00001 -2.88952 D6 -0.81257 -0.00000 0.00000 0.00001 0.00001 -0.81256 D7 1.30987 0.00000 0.00000 0.00001 0.00001 1.30988 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01448 D10 -1.01144 -0.00000 0.00000 -0.00001 -0.00001 -1.01145 D11 1.06432 -0.00000 0.00000 -0.00001 -0.00001 1.06432 D12 3.13147 -0.00000 0.00000 -0.00001 -0.00001 3.13146 D13 1.97096 -0.00000 0.00000 -0.00001 -0.00001 1.97095 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00001 -0.00001 -0.16933 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00001 -0.00001 -3.13919 D24 -0.00384 -0.00000 0.00000 -0.00001 -0.00001 -0.00385 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00811 0.00000 0.00000 0.00001 0.00001 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00001 -0.00001 -0.92528 D31 1.22951 -0.00000 0.00000 -0.00001 -0.00001 1.22950 D32 -3.00427 -0.00000 0.00000 -0.00001 -0.00001 -3.00428 D33 -2.98642 -0.00000 0.00000 -0.00001 -0.00001 -2.98643 D34 -0.83164 -0.00000 0.00000 -0.00001 -0.00001 -0.83165 D35 1.21776 -0.00000 0.00000 -0.00001 -0.00001 1.21775 D36 1.16959 -0.00000 0.00000 -0.00001 -0.00001 1.16958 D37 -2.95882 -0.00000 0.00000 -0.00001 -0.00001 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00001 -0.00001 -0.90942 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00001 -0.00001 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00001 -0.00001 0.10127 D50 1.18378 -0.00000 0.00000 -0.00001 -0.00001 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00001 -0.00001 -1.95813 D52 -0.93770 -0.00000 0.00000 -0.00001 -0.00001 -0.93771 D53 2.20358 -0.00000 0.00000 -0.00001 -0.00001 2.20357 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06702 D57 -1.04232 0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00003 -0.00003 1.84480 D64 -1.29074 -0.00000 0.00000 -0.00003 -0.00003 -1.29076 D65 -2.27492 -0.00000 0.00000 -0.00003 -0.00003 -2.27495 D66 0.87270 -0.00000 0.00000 -0.00003 -0.00003 0.87268 D67 -0.18638 -0.00000 0.00000 -0.00003 -0.00003 -0.18641 D68 2.96124 -0.00000 0.00000 -0.00003 -0.00003 2.96122 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00006 -0.00006 -3.07008 D90 0.07128 -0.00000 0.00000 -0.00006 -0.00006 0.07122 D91 0.07357 -0.00000 0.00000 -0.00006 -0.00006 0.07351 D92 -3.06832 -0.00000 0.00000 -0.00006 -0.00006 -3.06838 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.683924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746711 -1.564390 2.599779 2 9 0 -3.557548 -0.955233 1.729956 3 9 0 -6.923244 -0.957197 -1.512673 4 8 0 -0.782798 0.323047 -1.210265 5 7 0 -2.190503 1.985940 0.815567 6 7 0 1.565196 -1.041334 0.233703 7 7 0 -1.982659 2.729265 -0.292280 8 7 0 -3.806339 3.454615 0.811019 9 7 0 8.667029 0.760964 -1.745574 10 6 0 -1.503981 -0.181557 -0.113320 11 6 0 -0.863013 -1.542968 0.272749 12 6 0 -1.380938 0.814008 1.059698 13 6 0 -2.968598 -0.394078 -0.487067 14 6 0 -0.774492 -2.470689 -0.935649 15 6 0 0.493442 -1.360946 0.887044 16 6 0 -3.929608 -0.773124 0.442996 17 6 0 -3.407204 -0.213319 -1.795955 18 6 0 2.658355 -0.932564 1.061956 19 6 0 -5.260545 -0.969065 0.133852 20 6 0 -4.733943 -0.399430 -2.159461 21 6 0 -3.286318 2.421602 1.449559 22 6 0 2.399024 -1.179722 2.382812 23 6 0 -5.637137 -0.774510 -1.182877 24 6 0 3.955760 -0.572922 0.480564 25 6 0 -2.976711 3.597032 -0.247111 26 6 0 5.120962 -0.528661 1.253757 27 6 0 4.037005 -0.265514 -0.881538 28 6 0 6.333027 -0.185265 0.687634 29 6 0 5.244373 0.078503 -1.459359 30 6 0 6.401091 0.120807 -0.675785 31 6 0 7.651110 0.474136 -1.265753 32 1 0 -1.516342 -1.984668 1.025792 33 1 0 -0.338611 1.115795 1.145210 34 1 0 -1.705223 0.377030 1.998932 35 1 0 -0.101482 -2.047647 -1.677030 36 1 0 -1.756160 -2.607067 -1.386165 37 1 0 -0.393811 -3.444361 -0.632717 38 1 0 -1.026785 1.259171 -1.300697 39 1 0 -2.679449 0.074568 -2.539648 40 1 0 -5.971757 -1.258761 0.891643 41 1 0 -5.066910 -0.258331 -3.176684 42 1 0 -3.653765 1.967945 2.354741 43 1 0 3.073733 -1.158440 3.221083 44 1 0 -3.098713 4.356372 -1.001152 45 1 0 5.086027 -0.768733 2.306800 46 1 0 3.137261 -0.299822 -1.477186 47 1 0 7.227837 -0.154735 1.291998 48 1 0 5.298237 0.315072 -2.512120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433319 0.000000 3 F 8.724056 4.673601 0.000000 4 O 4.518656 4.240064 6.279773 0.000000 5 N 4.941203 3.369781 6.039999 2.975037 0.000000 6 N 2.557699 5.337481 8.666632 3.075655 4.858830 7 N 5.852259 4.488345 6.284007 2.841170 1.350205 8 N 7.008590 4.511441 5.880368 4.799387 2.183564 9 N 9.328494 12.824388 15.686393 9.475102 11.222567 10 C 3.786654 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119199 6.344860 2.384906 3.809209 12 C 3.543376 2.883937 6.361714 2.398238 1.445137 13 C 4.970088 2.361557 4.124099 2.411432 2.822548 14 C 3.954072 4.140949 6.358518 2.807212 4.993334 15 C 1.743272 4.157598 7.805695 2.977134 4.290724 16 C 5.210160 1.351983 3.580556 3.719849 3.282641 17 C 6.197006 3.606257 3.605016 2.741939 3.624520 18 C 2.533474 6.251735 9.921510 4.310578 5.664786 19 C 6.520915 2.334081 2.340033 4.850404 4.315315 20 C 7.351534 4.101266 2.349995 4.127286 4.583652 21 C 5.785885 3.399295 5.780859 4.212626 1.338865 22 C 1.710317 5.996447 10.105889 5.029166 5.791497 23 C 7.462300 3.583566 1.340227 4.976946 4.846974 24 C 3.971408 7.626071 11.066770 5.110342 6.666075 25 C 6.972011 4.996927 6.157741 4.057081 2.083992 26 C 4.692396 8.702027 12.365260 6.453773 7.744207 27 C 4.963133 8.060574 11.000173 4.866720 6.836012 28 C 6.063433 9.975107 13.459790 7.382097 8.796650 29 C 6.277313 9.418819 12.211732 6.037270 8.005684 30 C 6.748424 10.301454 13.394042 7.206582 8.917305 31 C 8.171209 11.689798 14.646551 8.435443 10.172255 32 H 2.788455 2.392092 6.060865 3.295995 4.032917 33 H 3.236833 3.872034 7.397231 2.524681 2.072516 34 H 3.184668 2.297473 6.429562 3.339570 2.055345 35 H 4.386806 4.974466 6.910320 2.510428 5.181397 36 H 4.820714 3.960273 5.425572 3.092562 5.111946 37 H 3.909490 4.667677 7.042286 3.831218 5.900322 38 H 5.131423 4.526942 6.302813 0.971615 2.522103 39 H 6.390498 4.478958 4.486537 2.329439 3.892284 40 H 6.938944 2.573577 2.603268 5.817683 4.983147 41 H 8.298886 5.180633 2.589078 4.749571 5.408192 42 H 5.648152 2.990750 5.848319 4.863889 2.123798 43 H 2.442508 6.799901 11.062933 6.058422 6.586791 44 H 7.925239 5.990211 6.566788 4.655631 3.121579 45 H 4.421377 8.664810 12.603431 6.928552 7.922114 46 H 4.892393 7.452234 10.082021 3.978199 6.234300 47 H 6.760356 10.823916 14.448641 8.405942 9.670295 48 H 7.097907 9.901203 12.328105 6.218832 8.363404 6 7 8 9 10 6 N 0.000000 7 N 5.203974 0.000000 8 N 7.028531 2.251491 0.000000 9 N 7.589588 10.927128 13.014486 0.000000 10 C 3.206165 2.955341 4.401931 10.344180 0.000000 11 C 2.479791 4.452509 5.824838 10.010167 1.553489 12 C 3.578305 2.420356 3.594054 10.432354 1.543457 13 C 4.636134 3.281050 4.147201 11.760348 1.526418 14 C 2.980701 5.377091 6.881291 10.012087 2.539390 15 C 1.295247 4.924602 6.456278 8.845378 2.526141 16 C 5.505325 4.074060 4.245517 12.877054 2.557948 17 C 5.434140 3.598495 4.517672 12.113582 2.540575 18 C 1.375802 6.064813 7.816814 6.845029 4.389799 19 C 6.826854 4.960218 4.705551 14.159893 3.846171 20 C 6.768930 4.565595 4.953570 13.457483 3.829727 21 C 6.083373 2.197314 1.321087 12.483954 3.520760 22 C 2.309348 6.452553 7.902794 7.752272 4.739247 23 C 7.345168 5.140508 5.021249 14.397343 4.310281 24 C 2.448499 6.838607 8.751025 5.378754 5.505874 25 C 6.509573 1.320303 1.352111 12.077473 4.057655 26 C 3.734543 7.966538 9.785663 4.820136 6.773423 27 C 2.820550 6.749243 8.844329 4.820512 5.594617 28 C 4.865297 8.865965 10.773611 3.501916 7.877832 29 C 4.202003 7.785794 9.923111 3.501750 6.886199 30 C 5.056048 8.788537 10.840502 2.586257 7.930824 31 C 6.448516 9.941969 12.019541 1.159565 9.250607 32 H 3.318609 4.916902 5.905592 10.905046 2.132824 33 H 3.018034 2.715245 4.196058 9.464887 2.150606 34 H 3.977867 3.295395 3.911183 11.034144 2.194111 35 H 2.727890 5.317447 7.084578 9.207594 2.809713 36 H 4.013340 5.452002 6.765710 10.959730 2.750786 37 H 3.219151 6.383885 7.831065 10.050972 3.485418 38 H 3.790128 2.022814 4.123741 9.716798 1.926987 39 H 5.191697 3.547337 4.890968 11.394922 2.708208 40 H 7.568740 5.763586 5.187624 15.010938 4.704395 41 H 7.498577 5.172825 5.592565 13.845870 4.699420 42 H 6.386870 3.221633 2.148615 13.041141 3.915770 43 H 3.348706 7.281831 8.626939 7.722483 5.747000 44 H 7.239623 2.096558 2.144263 12.325332 4.891238 45 H 4.094911 8.304067 9.957319 5.620079 7.044854 46 H 2.438928 6.065719 8.218592 5.636988 4.838930 47 H 5.828512 9.780625 11.619458 3.483766 8.844224 48 H 4.828558 7.985453 10.187899 3.483557 7.229873 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054118 0.000000 15 C 1.500154 2.876375 3.848212 2.482216 0.000000 16 C 3.166330 3.065131 1.390048 3.838898 4.483980 17 C 3.538419 3.649096 1.392205 3.573096 4.871403 18 C 3.659983 4.400728 5.861062 4.259189 2.213810 19 C 4.436997 4.368969 2.443189 4.850090 5.816290 20 C 4.712474 4.803962 2.431742 4.633041 6.126275 21 C 4.793235 2.523257 3.432131 5.994414 5.376865 22 C 3.901948 4.473668 6.137166 4.769694 2.429281 23 C 5.049914 5.066337 2.783879 5.155915 6.497113 24 C 4.919833 5.544305 6.993928 5.289846 3.574053 25 C 5.581897 3.464025 3.998325 6.491617 6.157095 26 C 6.148102 6.641921 8.275842 6.581896 4.716049 27 C 5.193693 5.855584 7.017878 5.293036 4.109099 28 C 7.334745 7.787312 9.377833 7.640356 5.960096 29 C 6.552063 7.126103 8.283814 6.557392 5.490807 30 C 7.512328 8.003274 9.385723 7.633635 6.287953 31 C 8.884030 9.332798 10.683555 8.931502 7.696381 32 H 1.090418 2.802154 2.632065 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169272 2.625492 34 H 2.715772 1.085482 2.893254 4.193748 3.015125 35 H 2.153199 4.161220 3.517194 1.086993 2.720288 36 H 2.163796 4.222178 2.678750 1.088685 3.432347 37 H 2.157618 4.687471 3.994366 1.088450 2.727180 38 H 3.217846 2.427974 2.676913 3.756164 3.736618 39 H 3.718257 3.897203 2.125164 3.560899 4.885709 40 H 5.153937 5.039864 3.415770 5.640862 6.466008 41 H 5.587632 5.716925 3.413997 5.323684 6.974751 42 H 4.944643 2.859100 3.758255 6.230437 5.516790 43 H 4.933407 5.329749 7.130525 5.814572 3.485204 44 H 6.436100 4.443669 4.779957 7.212146 7.011176 45 H 6.334658 6.773623 8.533642 6.910559 4.843373 46 H 4.539810 5.300048 6.186334 4.506411 3.702073 47 H 8.272117 8.666224 10.353243 8.623418 6.853540 48 H 7.012048 7.590665 8.540743 6.864675 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618896 6.743588 0.000000 19 C 1.380346 2.780320 7.973185 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410757 4.182198 6.836652 4.138270 4.804047 22 C 6.631726 7.218609 1.368576 7.985687 8.492368 23 C 2.357779 2.379790 8.595316 1.383275 1.382085 24 C 7.887999 7.715251 1.466499 9.231328 9.083544 25 C 4.525762 4.135579 7.347440 5.119596 4.766199 26 C 9.090099 9.062549 2.502870 10.451020 10.430048 27 C 8.091908 7.500342 2.474430 9.379256 8.864567 28 C 10.282368 10.051920 3.768526 11.633225 11.429332 29 C 9.407770 8.663038 3.750570 10.676564 10.014257 30 C 10.429483 9.877706 4.258804 11.740404 11.245484 31 C 11.772361 11.092340 5.685476 13.067232 12.447946 32 H 2.762488 3.830834 4.305384 3.980711 4.797058 33 H 4.117812 4.453454 3.631048 5.440121 5.704007 34 H 2.948165 4.200763 4.651212 4.234478 5.202717 35 H 4.557791 3.782420 4.045016 5.573021 4.940552 36 H 3.381279 2.936649 5.318383 4.156226 3.786666 37 H 4.560101 4.568730 4.300786 5.513603 5.517181 38 H 3.949312 2.842516 4.895518 4.994766 4.151078 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859154 8.637954 1.078886 3.402921 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353255 4.695421 7.065911 4.017476 5.210496 43 H 7.544072 8.250240 2.210291 8.889716 9.512420 44 H 5.393299 4.648543 8.085363 5.858500 5.160747 45 H 9.206273 9.448601 2.733143 10.574185 10.794243 46 H 7.338375 6.552794 2.660255 8.577090 7.901346 47 H 11.206774 11.074429 4.640916 12.568378 12.452173 48 H 9.750384 8.750817 4.615148 10.960751 10.063772 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761429 8.801035 0.000000 24 C 7.896444 2.531834 9.738139 0.000000 25 C 2.087147 7.657180 5.202298 8.122634 0.000000 26 C 8.912056 3.017879 11.033328 1.399100 9.211203 27 C 8.141601 3.764936 9.692209 1.398722 8.032059 28 C 9.995403 4.397608 12.129750 2.417551 10.092113 29 C 9.312605 4.943826 10.918394 2.418300 9.024179 30 C 10.181191 5.202205 12.082122 2.792498 10.010548 31 C 11.436471 6.605428 13.347041 4.219189 11.123879 32 H 4.767348 4.221319 4.829456 5.677518 5.908327 33 H 3.238324 3.780966 6.088319 4.662096 3.880035 34 H 2.642338 4.406323 5.187476 5.937557 4.126718 35 H 6.316085 4.846456 5.701626 4.826100 6.494152 36 H 5.972456 5.788614 4.296693 6.344167 6.424798 37 H 6.863818 4.692753 5.909589 5.329477 7.510078 38 H 3.744415 5.590403 5.040346 5.599573 3.221467 39 H 4.668044 7.182948 3.362987 7.318943 4.213294 40 H 4.589981 8.502929 2.156410 9.959667 5.817713 41 H 5.635129 9.353990 2.137022 9.740791 5.274007 42 H 1.077115 6.822378 4.895873 8.238532 3.143558 43 H 7.510343 1.076282 9.768394 2.937898 8.441016 44 H 3.128021 8.504391 5.727353 8.732641 1.077061 45 H 9.000515 2.719316 11.276708 2.156614 9.517884 46 H 7.565339 4.027257 8.792156 2.139464 7.353857 47 H 10.826348 5.055483 13.115514 3.397027 10.980775 48 H 9.686432 5.882194 11.069620 3.398078 9.185657 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421635 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798951 6.118257 8.060075 7.492658 8.367445 33 H 5.702890 5.016147 6.812700 6.247356 7.051922 34 H 6.926208 6.456249 8.163892 7.768254 8.540028 35 H 6.178248 4.575574 7.103732 5.757261 6.927348 36 H 7.654003 6.268834 8.694867 7.498340 8.630567 37 H 6.517117 5.458856 7.590480 6.699479 7.673525 38 H 6.893212 5.304934 7.759297 6.383304 7.540539 39 H 8.694838 6.926452 9.576407 7.997124 9.269969 40 H 11.122616 10.213032 12.353207 11.537636 12.547805 41 H 11.112813 9.388770 12.037311 10.458738 11.743649 42 H 9.189180 8.637695 10.351404 9.863782 10.662839 43 H 2.908287 4.307750 4.241277 5.305491 5.281416 44 H 9.824012 8.502623 10.603592 9.387076 10.406351 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862375 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764173 0.000000 33 H 8.370191 3.318762 0.000000 34 H 9.910023 2.561307 1.772637 0.000000 35 H 8.162795 3.051400 4.246014 4.686548 0.000000 36 H 9.899749 2.502484 4.719852 4.512904 1.770738 37 H 8.970848 2.478191 4.894802 4.821660 1.768292 38 H 8.713401 4.021779 2.544917 3.482241 3.454397 39 H 10.416473 4.278507 4.487967 4.651806 3.448741 40 H 13.901071 4.516155 6.118427 4.701618 6.456048 41 H 12.881622 5.766071 6.551626 6.204162 5.486902 42 H 11.964097 4.685918 3.630340 2.540556 6.708119 43 H 6.614331 5.154682 4.596247 5.166212 5.904590 44 H 11.432430 6.842601 4.767218 5.174696 7.102933 45 H 4.570285 6.834528 5.858962 6.894101 6.664591 46 H 4.584599 5.546136 4.578495 5.999264 3.685687 47 H 2.667720 8.937572 7.673782 8.976753 8.131246 48 H 2.667347 8.015243 6.766925 8.330779 5.952880 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935364 4.792710 0.000000 39 H 3.061723 4.609054 2.381088 0.000000 40 H 4.977710 6.181747 5.966497 4.938706 0.000000 41 H 4.436619 6.201646 4.705821 2.493312 4.286128 42 H 6.206933 6.988938 4.556930 5.337529 4.233837 43 H 6.830309 5.665780 6.565484 8.234405 9.341159 44 H 7.102124 8.264603 3.738351 4.569092 6.585345 45 H 7.989555 6.769666 7.381931 9.192488 11.158736 46 H 5.410844 4.803095 4.449819 5.924787 9.460715 47 H 9.690134 8.521484 8.766983 10.624896 13.251733 48 H 7.718238 7.075656 6.508823 7.981358 11.877513 41 42 43 44 45 41 H 0.000000 42 H 6.127801 0.000000 43 H 10.392867 7.468873 0.000000 44 H 5.468292 4.156283 9.291905 0.000000 45 H 11.550378 9.158366 2.244351 10.207802 0.000000 46 H 8.378451 8.120619 4.776503 7.797058 4.282069 47 H 13.082074 11.137524 4.688856 11.499837 2.448298 48 H 10.402246 10.322629 6.323706 9.440546 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900754 0.0620327 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4057183502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3659021435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2430. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2430. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 2509 2063. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000493 -0.000003237 -0.000002055 2 9 0.000000406 -0.000003323 -0.000000843 3 9 0.000000273 0.000000018 -0.000000435 4 8 -0.000000140 0.000001349 0.000000637 5 7 -0.000000471 -0.000001957 0.000002642 6 7 0.000000296 0.000000075 -0.000001343 7 7 -0.000000399 0.000000180 0.000004013 8 7 -0.000000507 -0.000001924 0.000005278 9 7 -0.000000383 0.000004821 0.000000313 10 6 0.000000229 -0.000000245 -0.000000077 11 6 0.000000445 -0.000000605 -0.000001757 12 6 -0.000000179 -0.000001750 0.000001375 13 6 0.000000060 -0.000000143 -0.000000152 14 6 0.000000615 0.000000924 -0.000003163 15 6 0.000000563 -0.000001001 -0.000001723 16 6 0.000000045 -0.000001830 -0.000000299 17 6 -0.000000230 0.000001369 -0.000000024 18 6 0.000000051 -0.000000584 -0.000001589 19 6 0.000000425 -0.000001675 -0.000000592 20 6 -0.000000118 0.000001470 0.000000094 21 6 -0.000000988 -0.000002699 0.000003815 22 6 0.000000699 -0.000002562 -0.000001557 23 6 -0.000000105 -0.000000017 -0.000000721 24 6 0.000000352 0.000000534 -0.000000908 25 6 -0.000001693 -0.000001059 0.000005063 26 6 0.000000230 -0.000000231 -0.000000988 27 6 -0.000000029 0.000002380 -0.000000727 28 6 0.000000097 0.000000862 -0.000000577 29 6 -0.000000270 0.000003451 -0.000000228 30 6 -0.000000119 0.000002742 -0.000000358 31 6 -0.000000332 0.000003913 0.000000207 32 1 0.000000569 -0.000001814 -0.000002374 33 1 -0.000000269 -0.000001607 0.000001694 34 1 0.000000018 -0.000003216 0.000000769 35 1 0.000000423 0.000002210 -0.000002586 36 1 0.000000625 0.000001349 -0.000003163 37 1 0.000000890 0.000000762 -0.000004416 38 1 -0.000000576 0.000001399 0.000001916 39 1 -0.000000274 0.000002598 0.000000513 40 1 0.000000373 -0.000002915 -0.000001012 41 1 -0.000000225 0.000002752 0.000000252 42 1 -0.000000374 -0.000004240 0.000003067 43 1 0.000000675 -0.000003438 -0.000001663 44 1 -0.000001308 0.000000390 0.000006212 45 1 0.000000385 -0.000001610 -0.000001369 46 1 -0.000000058 0.000002882 -0.000000513 47 1 0.000000155 0.000000352 -0.000000723 48 1 -0.000000346 0.000004901 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000072 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= -2.32D-11 DEPred=-1.68D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00278 0.00322 0.00361 0.00631 Eigenvalues --- 0.00820 0.00990 0.01295 0.01419 0.01606 Eigenvalues --- 0.01686 0.01864 0.01915 0.02114 0.02122 Eigenvalues --- 0.02180 0.02187 0.02206 0.02224 0.02231 Eigenvalues --- 0.02234 0.02242 0.02256 0.02267 0.02286 Eigenvalues --- 0.02295 0.02316 0.02319 0.02332 0.02492 Eigenvalues --- 0.02538 0.02595 0.03196 0.03249 0.04040 Eigenvalues --- 0.04851 0.04978 0.05157 0.05301 0.05566 Eigenvalues --- 0.05669 0.05747 0.06038 0.06379 0.06423 Eigenvalues --- 0.07518 0.08156 0.08623 0.09315 0.12662 Eigenvalues --- 0.14858 0.15420 0.15554 0.15973 0.15986 Eigenvalues --- 0.15994 0.16001 0.16002 0.16008 0.16011 Eigenvalues --- 0.16016 0.16044 0.16071 0.16450 0.17125 Eigenvalues --- 0.17936 0.19540 0.20567 0.21937 0.22168 Eigenvalues --- 0.22636 0.22839 0.23198 0.23917 0.24065 Eigenvalues --- 0.24321 0.24448 0.24737 0.24972 0.25079 Eigenvalues --- 0.25240 0.25714 0.25898 0.27021 0.27823 Eigenvalues --- 0.28377 0.29426 0.29722 0.30172 0.31684 Eigenvalues --- 0.32491 0.33263 0.34071 0.34651 0.34978 Eigenvalues --- 0.34988 0.35044 0.35272 0.35395 0.35877 Eigenvalues --- 0.35932 0.35943 0.35977 0.36021 0.36057 Eigenvalues --- 0.36148 0.36277 0.36448 0.36512 0.36779 Eigenvalues --- 0.37404 0.41545 0.41779 0.42292 0.42947 Eigenvalues --- 0.43498 0.45039 0.45482 0.46293 0.46897 Eigenvalues --- 0.47111 0.47372 0.48056 0.48152 0.48238 Eigenvalues --- 0.48596 0.49785 0.49971 0.51159 0.52496 Eigenvalues --- 0.53466 0.53764 0.55707 0.57501 0.61766 Eigenvalues --- 0.65620 0.67044 1.28564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.01119176D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36492 0.63508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003613 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 0.00000 1.79168 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 -0.00000 0.00000 -0.00000 2.14136 A56 2.21585 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 0.00000 -0.00000 0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13793 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88952 -0.00000 -0.00000 -0.00000 -0.00001 -2.88953 D6 -0.81256 0.00000 -0.00000 -0.00000 -0.00001 -0.81257 D7 1.30988 -0.00000 -0.00000 -0.00000 -0.00001 1.30987 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01448 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01145 0.00000 0.00000 0.00000 0.00001 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00001 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00001 3.13147 D13 1.97095 0.00000 0.00001 0.00000 0.00001 1.97096 D14 -2.23647 0.00000 0.00001 0.00000 0.00001 -2.23646 D15 -0.16933 0.00000 0.00001 0.00000 0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 0.00000 -0.00000 -0.00000 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01706 0.00000 0.00000 -0.00000 0.00000 0.01706 D27 -3.13134 0.00000 0.00000 -0.00000 0.00000 -3.13134 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92528 0.00000 0.00001 0.00000 0.00001 -0.92527 D31 1.22950 0.00000 0.00000 0.00000 0.00001 1.22951 D32 -3.00428 0.00000 0.00001 0.00000 0.00001 -3.00427 D33 -2.98643 0.00000 0.00000 0.00000 0.00001 -2.98642 D34 -0.83165 0.00000 0.00000 0.00000 0.00001 -0.83165 D35 1.21775 0.00000 0.00000 0.00000 0.00001 1.21776 D36 1.16958 0.00000 0.00001 0.00000 0.00001 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00001 -2.95882 D38 -0.90942 0.00000 0.00001 0.00000 0.00001 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04001 D49 0.10127 0.00000 0.00001 0.00000 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95813 0.00000 0.00000 0.00000 0.00001 -1.95812 D52 -0.93771 0.00000 0.00000 0.00000 0.00001 -0.93770 D53 2.20357 0.00000 0.00001 0.00000 0.00001 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12644 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06702 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 -0.00000 0.00000 0.00000 0.00000 -1.04233 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07044 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84480 0.00000 0.00002 0.00000 0.00002 1.84482 D64 -1.29076 0.00000 0.00002 0.00000 0.00002 -1.29074 D65 -2.27495 0.00000 0.00002 0.00000 0.00002 -2.27493 D66 0.87268 0.00000 0.00002 0.00000 0.00002 0.87270 D67 -0.18641 0.00000 0.00002 0.00000 0.00002 -0.18639 D68 2.96122 0.00000 0.00002 0.00000 0.00002 2.96124 D69 0.00562 0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07008 0.00000 0.00004 -0.00000 0.00004 -3.07004 D90 0.07122 0.00000 0.00004 -0.00000 0.00004 0.07126 D91 0.07351 0.00000 0.00004 -0.00000 0.00004 0.07355 D92 -3.06838 0.00000 0.00004 -0.00000 0.00004 -3.06834 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 -0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13391 -0.00000 0.00000 -0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13457 D112 -0.00411 0.00000 -0.00000 0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.960787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564420 2.599780 2 9 0 -3.557545 -0.955204 1.729966 3 9 0 -6.923251 -0.957190 -1.512652 4 8 0 -0.782796 0.323023 -1.210281 5 7 0 -2.190483 1.985943 0.815544 6 7 0 1.565191 -1.041339 0.233707 7 7 0 -1.982646 2.729253 -0.292313 8 7 0 -3.806306 3.454633 0.811001 9 7 0 8.667010 0.761020 -1.745560 10 6 0 -1.503978 -0.181567 -0.113328 11 6 0 -0.863018 -1.542978 0.272752 12 6 0 -1.380923 0.814008 1.059681 13 6 0 -2.968598 -0.394083 -0.487067 14 6 0 -0.774499 -2.470708 -0.935639 15 6 0 0.493438 -1.360959 0.887047 16 6 0 -3.929607 -0.773109 0.443004 17 6 0 -3.407207 -0.213340 -1.795956 18 6 0 2.658351 -0.932577 1.061960 19 6 0 -5.260547 -0.969045 0.133868 20 6 0 -4.733948 -0.399448 -2.159455 21 6 0 -3.286286 2.421622 1.449547 22 6 0 2.399023 -1.179750 2.382813 23 6 0 -5.637142 -0.774507 -1.182864 24 6 0 3.955754 -0.572923 0.480569 25 6 0 -2.976692 3.597028 -0.247143 26 6 0 5.120964 -0.528710 1.253752 27 6 0 4.036986 -0.265454 -0.881520 28 6 0 6.333026 -0.185299 0.687631 29 6 0 5.244350 0.078578 -1.459338 30 6 0 6.401078 0.120835 -0.675774 31 6 0 7.651093 0.474180 -1.265739 32 1 0 -1.516350 -1.984669 1.025797 33 1 0 -0.338594 1.115789 1.145186 34 1 0 -1.705207 0.377039 1.998920 35 1 0 -0.101483 -2.047677 -1.677020 36 1 0 -1.756166 -2.607082 -1.386158 37 1 0 -0.393827 -3.444381 -0.632698 38 1 0 -1.026784 1.259146 -1.300723 39 1 0 -2.679452 0.074531 -2.539655 40 1 0 -5.971759 -1.258725 0.891665 41 1 0 -5.066917 -0.258361 -3.176680 42 1 0 -3.653724 1.967979 2.354738 43 1 0 3.073734 -1.158473 3.221083 44 1 0 -3.098696 4.356360 -1.001191 45 1 0 5.086038 -0.768833 2.306784 46 1 0 3.137235 -0.299727 -1.477158 47 1 0 7.227844 -0.154807 1.291987 48 1 0 5.298206 0.315195 -2.512088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433320 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518671 4.240064 6.279773 0.000000 5 N 4.941222 3.369773 6.040001 2.975038 0.000000 6 N 2.557699 5.337474 8.666631 3.075651 4.858812 7 N 5.852282 4.488333 6.284000 2.841170 1.350205 8 N 7.008607 4.511434 5.880381 4.799392 2.183564 9 N 9.328494 12.824368 15.686386 9.475083 11.222515 10 C 3.786665 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119203 6.344859 2.384906 3.809208 12 C 3.543395 2.883933 6.361716 2.398238 1.445137 13 C 4.970093 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140959 6.358524 2.807210 4.993334 15 C 1.743272 4.157596 7.805693 2.977138 4.290722 16 C 5.210162 1.351983 3.580555 3.719849 3.282637 17 C 6.197010 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251728 9.921508 4.310580 5.664775 19 C 6.520914 2.334081 2.340032 4.850404 4.315312 20 C 7.351536 4.101266 2.349995 4.127287 4.583658 21 C 5.785899 3.399290 5.780874 4.212631 1.338865 22 C 1.710317 5.996443 10.105888 5.029177 5.791503 23 C 7.462300 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626060 11.066767 5.110337 6.666051 25 C 6.972032 4.996915 6.157738 4.057083 2.083992 26 C 4.692396 8.702022 12.365261 6.453781 7.744208 27 C 4.963132 8.060553 11.000164 4.866692 6.835948 28 C 6.063433 9.975099 13.459789 7.382099 8.796639 29 C 6.277312 9.418796 12.211723 6.037241 8.005616 30 C 6.748423 10.301437 13.394037 7.206568 8.917263 31 C 8.171208 11.689780 14.646545 8.435426 10.172207 32 H 2.788453 2.392097 6.060859 3.295995 4.032917 33 H 3.236858 3.872031 7.397232 2.524681 2.072516 34 H 3.184681 2.297469 6.429563 3.339570 2.055345 35 H 4.386797 4.974476 6.910333 2.510428 5.181398 36 H 4.820708 3.960289 5.425579 3.092555 5.111946 37 H 3.909475 4.667686 7.042287 3.831218 5.900321 38 H 5.131445 4.526938 6.302807 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329439 3.892293 40 H 6.938943 2.573578 2.603267 5.817683 4.983142 41 H 8.298887 5.180633 2.589078 4.749571 5.408199 42 H 5.648160 2.990751 5.848343 4.863894 2.123798 43 H 2.442509 6.799897 11.062932 6.058435 6.586801 44 H 7.925262 5.990198 6.566781 4.655633 3.121579 45 H 4.421377 8.664813 12.603436 6.928572 7.922143 46 H 4.892390 7.452205 10.082008 3.978151 6.234208 47 H 6.760357 10.823912 14.448643 8.405951 9.670299 48 H 7.097906 9.901174 12.328092 6.218790 8.363313 6 7 8 9 10 6 N 0.000000 7 N 5.203960 0.000000 8 N 7.028513 2.251491 0.000000 9 N 7.589587 10.927078 13.014421 0.000000 10 C 3.206157 2.955339 4.401936 10.344160 0.000000 11 C 2.479790 4.452507 5.824840 10.010165 1.553489 12 C 3.578286 2.420356 3.594054 10.432312 1.543457 13 C 4.636129 3.281045 4.147209 11.760333 1.526419 14 C 2.980707 5.377088 6.881298 10.012099 2.539391 15 C 1.295247 4.924603 6.456276 8.845377 2.526141 16 C 5.505321 4.074050 4.245518 12.877038 2.557949 17 C 5.434137 3.598494 4.517690 12.113571 2.540576 18 C 1.375802 6.064809 7.816801 6.845028 4.389795 19 C 6.826850 4.960208 4.705555 14.159880 3.846171 20 C 6.768929 4.565593 4.953591 13.457476 3.829727 21 C 6.083354 2.197314 1.321087 12.483893 3.520765 22 C 2.309349 6.452568 7.902797 7.752271 4.739252 23 C 7.345166 5.140501 5.021263 14.397334 4.310281 24 C 2.448499 6.838590 8.750998 5.378753 5.505865 25 C 6.509559 1.320303 1.352110 12.077416 4.057655 26 C 3.734542 7.966550 9.785662 4.820136 6.773424 27 C 2.820550 6.749178 8.844258 4.820512 5.594590 28 C 4.865296 8.865964 10.773596 3.501916 7.877829 29 C 4.202003 7.785724 9.923032 3.501749 6.886172 30 C 5.056047 8.788499 10.840451 2.586257 7.930807 31 C 6.448515 9.941924 12.019481 1.159565 9.250589 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018011 2.715248 4.196056 9.464839 2.150606 34 H 3.977848 3.295395 3.911182 11.034103 2.194111 35 H 2.727892 5.317447 7.084587 9.207602 2.809715 36 H 4.013343 5.451995 6.765719 10.959739 2.750785 37 H 3.219165 6.383883 7.831070 10.051001 3.485418 38 H 3.790124 2.022814 4.123746 9.716771 1.926986 39 H 5.191695 3.547341 4.890990 11.394913 2.708208 40 H 7.568736 5.763574 5.187623 15.010925 4.704396 41 H 7.498576 5.172826 5.592590 13.845865 4.699421 42 H 6.386849 3.221634 2.148615 13.041077 3.915776 43 H 3.348707 7.281850 8.626945 7.722482 5.747007 44 H 7.239611 2.096558 2.144263 12.325274 4.891237 45 H 4.094908 8.304108 9.957349 5.620079 7.044866 46 H 2.438929 6.065621 8.218494 5.636988 4.838890 47 H 5.828510 9.780641 11.619460 3.483766 8.844226 48 H 4.828559 7.985354 10.187793 3.483556 7.229837 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054121 0.000000 15 C 1.500154 2.876371 3.848211 2.482215 0.000000 16 C 3.166331 3.065129 1.390048 3.838907 4.483979 17 C 3.538416 3.649099 1.392205 3.573094 4.871402 18 C 3.659983 4.400716 5.861059 4.259191 2.213810 19 C 4.436998 4.368968 2.443189 4.850098 5.816288 20 C 4.712472 4.803965 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432141 5.994421 5.376861 22 C 3.901949 4.473672 6.137169 4.769690 2.429281 23 C 5.049913 5.066338 2.783879 5.155920 6.497112 24 C 4.919832 5.544283 6.993922 5.289851 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157095 26 C 6.148100 6.641919 8.275844 6.581890 4.716048 27 C 5.193693 5.855531 7.017859 5.293058 4.109099 28 C 7.334743 7.787301 9.377831 7.640355 5.960095 29 C 6.552062 7.126048 8.283794 6.557414 5.490807 30 C 7.512327 8.003239 9.385711 7.633645 6.287952 31 C 8.884028 9.332759 10.683541 8.931514 7.696379 32 H 1.090418 2.802156 2.632061 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193747 3.015118 35 H 2.153199 4.161219 3.517202 1.086993 2.720286 36 H 2.163796 4.222178 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756161 3.736624 39 H 3.718252 3.897207 2.125164 3.560892 4.885708 40 H 5.153939 5.039863 3.415770 5.640873 6.466006 41 H 5.587628 5.716929 3.413998 5.323682 6.974750 42 H 4.944646 2.859099 3.758270 6.230446 5.516783 43 H 4.933408 5.329757 7.130529 5.814568 3.485205 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334655 6.773643 8.533651 6.910542 4.843371 46 H 4.539810 5.299973 6.186305 4.506447 3.702073 47 H 8.272115 8.666224 10.353246 8.623411 6.853539 48 H 7.012048 7.590594 8.540716 6.864707 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618892 6.743587 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410762 4.182216 6.836635 4.138278 4.804066 22 C 6.631725 7.218612 1.368576 7.985685 8.492370 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715248 1.466499 9.231322 9.083542 25 C 4.525754 4.135585 7.347433 5.119588 4.766204 26 C 9.090098 9.062553 2.502870 10.451019 10.430052 27 C 8.091890 7.500327 2.474429 9.379241 8.864556 28 C 10.282364 10.051921 3.768525 11.633221 11.429334 29 C 9.407751 8.663023 3.750569 10.676548 10.014245 30 C 10.429470 9.877698 4.258803 11.740394 11.245479 31 C 11.772347 11.092331 5.685475 13.067220 12.447939 32 H 2.762487 3.830827 4.305384 3.980708 4.797050 33 H 4.117811 4.453457 3.631034 5.440121 5.704010 34 H 2.948164 4.200766 4.651196 4.234478 5.202719 35 H 4.557802 3.782426 4.045014 5.573033 4.940560 36 H 3.381292 2.936642 5.318384 4.156239 3.786663 37 H 4.560106 4.568725 4.300793 5.513607 5.517178 38 H 3.949307 2.842513 4.895522 4.994760 4.151074 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637949 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353267 4.695443 7.065889 4.017493 5.210521 43 H 7.544071 8.250245 2.210291 8.889714 9.512423 44 H 5.393289 4.648546 8.085359 5.858489 5.160748 45 H 9.206278 9.448611 2.733142 10.574189 10.794251 46 H 7.338349 6.552771 2.660254 8.577069 7.901328 47 H 11.206774 11.074435 4.640916 12.568377 12.452179 48 H 9.750360 8.750794 4.615148 10.960730 10.063756 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761444 8.801035 0.000000 24 C 7.896414 2.531834 9.738136 0.000000 25 C 2.087147 7.657192 5.202296 8.122614 0.000000 26 C 8.912051 3.017879 11.033329 1.399100 9.211212 27 C 8.141533 3.764935 9.692197 1.398722 8.031991 28 C 9.995385 4.397608 12.129750 2.417551 10.092108 29 C 9.312530 4.943825 10.918382 2.418300 9.024104 30 C 10.181140 5.202204 12.082115 2.792497 10.010505 31 C 11.436414 6.605427 13.347033 4.219189 11.123827 32 H 4.767352 4.221319 4.829451 5.677519 5.908326 33 H 3.238321 3.780975 6.088320 4.662069 3.880036 34 H 2.642336 4.406322 5.187477 5.937533 4.126717 35 H 6.316093 4.846450 5.701638 4.826102 6.494156 36 H 5.972466 5.788611 4.296700 6.344171 6.424797 37 H 6.863822 4.692747 5.909590 5.329493 7.510079 38 H 3.744420 5.590421 5.040341 5.599568 3.221469 39 H 4.668063 7.182954 3.362987 7.318942 4.213306 40 H 4.589984 8.502926 2.156410 9.959660 5.817701 41 H 5.635151 9.353993 2.137023 9.740791 5.274017 42 H 1.077115 6.822370 4.895897 8.238498 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441033 44 H 3.128021 8.504406 5.727347 8.732623 1.077061 45 H 9.000537 2.719317 11.276713 2.156614 9.517925 46 H 7.565247 4.027255 8.792139 2.139464 7.353756 47 H 10.826344 5.055484 13.115516 3.397027 10.980789 48 H 9.686335 5.882192 11.069604 3.398077 9.185551 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492660 8.367446 33 H 5.702889 5.016081 6.812687 6.247289 7.051880 34 H 6.926201 6.456199 8.163877 7.768203 8.539993 35 H 6.178239 4.575594 7.103727 5.757280 6.927354 36 H 7.653997 6.268851 8.694864 7.498357 8.630574 37 H 6.517113 5.458901 7.590484 6.699524 7.673549 38 H 6.893227 5.304894 7.759302 6.383261 7.540520 39 H 8.694845 6.926438 9.576411 7.997109 9.269963 40 H 11.122613 10.213018 12.353202 11.537621 12.547794 41 H 11.112818 9.388762 12.037314 10.458730 11.743646 42 H 9.189166 8.637628 10.351379 9.863709 10.662785 43 H 2.908289 4.307747 4.241277 5.305489 5.281415 44 H 9.824026 8.502555 10.603593 9.386999 10.406309 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370145 3.318766 0.000000 34 H 9.909984 2.561309 1.772637 0.000000 35 H 8.162803 3.051400 4.246008 4.686546 0.000000 36 H 9.899758 2.502485 4.719849 4.512907 1.770738 37 H 8.970876 2.478189 4.894801 4.821658 1.768292 38 H 8.713377 4.021779 2.544921 3.482242 3.454397 39 H 10.416465 4.278499 4.487971 4.651809 3.448743 40 H 13.901059 4.516154 6.118426 4.701617 6.456061 41 H 12.881618 5.766062 6.551629 6.204165 5.486908 42 H 11.964038 4.685923 3.630335 2.540554 6.708128 43 H 6.614329 5.154683 4.596260 5.166213 5.904583 44 H 11.432379 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834524 5.858989 6.894114 6.664571 46 H 4.584599 5.546140 4.578401 5.999198 3.685724 47 H 2.667720 8.937571 7.673783 8.976748 8.131235 48 H 2.667347 8.015247 6.766840 8.330715 5.952910 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935354 4.792709 0.000000 39 H 3.061708 4.609046 2.381087 0.000000 40 H 4.977726 6.181755 5.966491 4.938706 0.000000 41 H 4.436612 6.201639 4.705817 2.493313 4.286128 42 H 6.206948 6.988944 4.556935 5.337550 4.233850 43 H 6.830305 5.665773 6.565505 8.234412 9.341155 44 H 7.102119 8.264603 3.738352 4.569102 6.585330 45 H 7.989539 6.769641 7.381964 9.192501 11.158738 46 H 5.410872 4.803162 4.449749 5.924762 9.460696 47 H 9.690126 8.521478 8.767000 10.624904 13.251732 48 H 7.718263 7.075717 6.508759 7.981335 11.877494 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392871 7.468865 0.000000 44 H 5.468299 4.156283 9.291925 0.000000 45 H 11.550388 9.158378 2.244356 10.207849 0.000000 46 H 8.378436 8.120532 4.776500 7.796956 4.282069 47 H 13.082081 11.137512 4.688858 11.499857 2.448299 48 H 10.402232 10.322536 6.323703 9.440434 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900746 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4062680916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664518918 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2254. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2254. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1296 812. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000637 -0.000003231 -0.000002001 2 9 0.000000424 -0.000003341 -0.000000775 3 9 0.000000149 0.000000014 -0.000000517 4 8 -0.000000222 0.000001341 0.000000625 5 7 -0.000000610 -0.000001760 0.000003108 6 7 0.000000282 0.000000131 -0.000001376 7 7 -0.000000693 -0.000000084 0.000003844 8 7 -0.000000801 -0.000002242 0.000005178 9 7 -0.000000410 0.000004814 0.000000376 10 6 0.000000046 -0.000000317 0.000000037 11 6 0.000000448 -0.000000624 -0.000001877 12 6 -0.000000134 -0.000001886 0.000001333 13 6 0.000000086 -0.000000200 -0.000000095 14 6 0.000000610 0.000001040 -0.000003098 15 6 0.000000477 -0.000001046 -0.000001753 16 6 0.000000157 -0.000001735 -0.000000585 17 6 -0.000000150 0.000001405 0.000000109 18 6 0.000000314 -0.000000629 -0.000001404 19 6 0.000000250 -0.000001702 -0.000000737 20 6 -0.000000136 0.000001493 0.000000039 21 6 -0.000000748 -0.000002801 0.000003585 22 6 0.000000534 -0.000002513 -0.000001629 23 6 0.000000088 -0.000000067 -0.000000353 24 6 0.000000187 0.000000510 -0.000001003 25 6 -0.000001257 -0.000000594 0.000005176 26 6 0.000000207 -0.000000195 -0.000001028 27 6 -0.000000037 0.000002315 -0.000000548 28 6 0.000000098 0.000000926 -0.000000697 29 6 -0.000000167 0.000003441 -0.000000224 30 6 -0.000000120 0.000002751 -0.000000291 31 6 -0.000000278 0.000003896 0.000000079 32 1 0.000000626 -0.000001814 -0.000002364 33 1 -0.000000232 -0.000001624 0.000001642 34 1 0.000000038 -0.000003150 0.000000782 35 1 0.000000401 0.000002191 -0.000002570 36 1 0.000000599 0.000001331 -0.000003186 37 1 0.000000910 0.000000723 -0.000004420 38 1 -0.000000511 0.000001465 0.000001901 39 1 -0.000000262 0.000002608 0.000000462 40 1 0.000000429 -0.000002917 -0.000001023 41 1 -0.000000233 0.000002764 0.000000238 42 1 -0.000000361 -0.000004191 0.000003036 43 1 0.000000599 -0.000003416 -0.000001684 44 1 -0.000001361 0.000000424 0.000006212 45 1 0.000000401 -0.000001601 -0.000001341 46 1 -0.000000076 0.000002859 -0.000000546 47 1 0.000000139 0.000000371 -0.000000717 48 1 -0.000000338 0.000004865 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006212 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000023 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 40 DE= -2.96D-11 DEPred=-2.96D-11 R= 9.98D-01 Trust test= 9.98D-01 RLast= 9.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00219 0.00333 0.00373 0.00619 Eigenvalues --- 0.00810 0.00993 0.01293 0.01404 0.01607 Eigenvalues --- 0.01716 0.01865 0.01921 0.02113 0.02122 Eigenvalues --- 0.02180 0.02188 0.02204 0.02225 0.02231 Eigenvalues --- 0.02234 0.02243 0.02257 0.02266 0.02286 Eigenvalues --- 0.02295 0.02316 0.02320 0.02332 0.02494 Eigenvalues --- 0.02538 0.02584 0.03140 0.03238 0.04046 Eigenvalues --- 0.04854 0.04990 0.05166 0.05302 0.05581 Eigenvalues --- 0.05672 0.05749 0.06025 0.06379 0.06432 Eigenvalues --- 0.07511 0.08172 0.08611 0.09352 0.12619 Eigenvalues --- 0.14883 0.15281 0.15587 0.15980 0.15987 Eigenvalues --- 0.15991 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16019 0.16041 0.16076 0.16513 0.17112 Eigenvalues --- 0.18005 0.19571 0.20778 0.21917 0.22177 Eigenvalues --- 0.22682 0.22865 0.23125 0.23950 0.24069 Eigenvalues --- 0.24303 0.24492 0.24727 0.24979 0.25082 Eigenvalues --- 0.25232 0.25818 0.26017 0.27069 0.27880 Eigenvalues --- 0.28457 0.29456 0.29796 0.30121 0.31891 Eigenvalues --- 0.32555 0.33258 0.34092 0.34677 0.34974 Eigenvalues --- 0.34988 0.35040 0.35292 0.35385 0.35862 Eigenvalues --- 0.35933 0.35943 0.35984 0.36023 0.36062 Eigenvalues --- 0.36149 0.36318 0.36456 0.36510 0.36815 Eigenvalues --- 0.37658 0.41390 0.41711 0.42322 0.42958 Eigenvalues --- 0.43510 0.44992 0.45683 0.46331 0.46818 Eigenvalues --- 0.47116 0.47399 0.47960 0.48129 0.48274 Eigenvalues --- 0.48553 0.49740 0.50011 0.51213 0.52603 Eigenvalues --- 0.53502 0.53799 0.55785 0.57371 0.61679 Eigenvalues --- 0.65695 0.66648 1.28608 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-7.74338276D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72673 0.27327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 -0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 -0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 -0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 0.00000 2.11347 A50 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 -0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 -0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 -0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 -0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 0.00000 -0.00000 0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 -0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 -0.00000 0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 0.00000 -0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 -0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 0.00000 -0.00000 0.00000 0.13198 D20 -0.00463 -0.00000 -0.00000 0.00000 0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 -0.00000 0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 -0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 -0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13888 0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 0.00000 -2.98642 D34 -0.83165 -0.00000 -0.00000 0.00000 0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 -0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 -0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 -0.00000 0.00000 0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 0.00000 0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 0.00000 0.00000 2.20358 D54 1.12644 -0.00000 -0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 -0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 -0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 -0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 -0.00000 0.00000 0.00000 -1.02362 D63 1.84482 -0.00000 -0.00001 0.00001 0.00000 1.84482 D64 -1.29074 -0.00000 -0.00000 0.00001 0.00000 -1.29074 D65 -2.27493 -0.00000 -0.00001 0.00001 0.00000 -2.27493 D66 0.87270 -0.00000 -0.00000 0.00001 0.00000 0.87270 D67 -0.18639 -0.00000 -0.00001 0.00001 0.00000 -0.18639 D68 2.96124 0.00000 -0.00000 0.00001 0.00000 2.96124 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 0.00000 -0.00000 0.00000 0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 -0.00000 0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 -0.00000 0.00000 0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07004 -0.00000 -0.00001 -0.00001 -0.00002 -3.07006 D90 0.07126 -0.00000 -0.00001 -0.00001 -0.00002 0.07124 D91 0.07355 -0.00000 -0.00001 -0.00001 -0.00002 0.07353 D92 -3.06834 -0.00000 -0.00001 -0.00001 -0.00002 -3.06836 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 -0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 -0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.873935D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564427 2.599775 2 9 0 -3.557542 -0.955203 1.729966 3 9 0 -6.923254 -0.957184 -1.512646 4 8 0 -0.782797 0.323022 -1.210284 5 7 0 -2.190480 1.985941 0.815545 6 7 0 1.565190 -1.041340 0.233704 7 7 0 -1.982645 2.729252 -0.292312 8 7 0 -3.806301 3.454632 0.811007 9 7 0 8.667011 0.761023 -1.745554 10 6 0 -1.503978 -0.181567 -0.113330 11 6 0 -0.863018 -1.542979 0.272747 12 6 0 -1.380920 0.814005 1.059679 13 6 0 -2.968599 -0.394082 -0.487068 14 6 0 -0.774501 -2.470708 -0.935645 15 6 0 0.493437 -1.360962 0.887043 16 6 0 -3.929607 -0.773108 0.443006 17 6 0 -3.407209 -0.213338 -1.795955 18 6 0 2.658350 -0.932579 1.061957 19 6 0 -5.260547 -0.969042 0.133871 20 6 0 -4.733951 -0.399444 -2.159453 21 6 0 -3.286281 2.421621 1.449550 22 6 0 2.399022 -1.179757 2.382810 23 6 0 -5.637144 -0.774503 -1.182860 24 6 0 3.955753 -0.572924 0.480569 25 6 0 -2.976691 3.597027 -0.247139 26 6 0 5.120959 -0.528693 1.253757 27 6 0 4.036990 -0.265470 -0.881524 28 6 0 6.333022 -0.185281 0.687637 29 6 0 5.244355 0.078563 -1.459340 30 6 0 6.401078 0.120838 -0.675771 31 6 0 7.651094 0.474183 -1.265735 32 1 0 -1.516351 -1.984672 1.025791 33 1 0 -0.338591 1.115786 1.145182 34 1 0 -1.705202 0.377037 1.998918 35 1 0 -0.101483 -2.047676 -1.677025 36 1 0 -1.756167 -2.607079 -1.386165 37 1 0 -0.393830 -3.444382 -0.632706 38 1 0 -1.026784 1.259146 -1.300725 39 1 0 -2.679455 0.074532 -2.539656 40 1 0 -5.971758 -1.258722 0.891669 41 1 0 -5.066922 -0.258357 -3.176677 42 1 0 -3.653718 1.967977 2.354742 43 1 0 3.073732 -1.158483 3.221080 44 1 0 -3.098696 4.356359 -1.001187 45 1 0 5.086030 -0.768802 2.306791 46 1 0 3.137241 -0.299755 -1.477166 47 1 0 7.227836 -0.154775 1.291997 48 1 0 5.298214 0.315168 -2.512093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433317 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518673 4.240064 6.279773 0.000000 5 N 4.941221 3.369771 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075651 4.858809 7 N 5.852283 4.488332 6.283999 2.841170 1.350205 8 N 7.008605 4.511432 5.880381 4.799393 2.183564 9 N 9.328494 12.824366 15.686390 9.475085 11.222511 10 C 3.786665 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543394 2.883933 6.361716 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822548 14 C 3.954063 4.140961 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282636 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921507 4.310581 5.664771 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583658 21 C 5.785897 3.399288 5.780873 4.212631 1.338865 22 C 1.710317 5.996439 10.105886 5.029179 5.791501 23 C 7.462297 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626057 11.066768 5.110339 6.666047 25 C 6.972032 4.996913 6.157736 4.057083 2.083992 26 C 4.692396 8.702016 12.365260 6.453779 7.744195 27 C 4.963132 8.060554 11.000169 4.866699 6.835954 28 C 6.063432 9.975094 13.459789 7.382097 8.796627 29 C 6.277312 9.418797 12.211728 6.037247 8.005621 30 C 6.748423 10.301435 13.394040 7.206570 8.917259 31 C 8.171208 11.689778 14.646549 8.435428 10.172203 32 H 2.788453 2.392097 6.060857 3.295995 4.032917 33 H 3.236859 3.872031 7.397232 2.524681 2.072516 34 H 3.184678 2.297469 6.429564 3.339570 2.055345 35 H 4.386796 4.974478 6.910336 2.510428 5.181398 36 H 4.820708 3.960293 5.425581 3.092552 5.111946 37 H 3.909475 4.667687 7.042288 3.831217 5.900321 38 H 5.131446 4.526938 6.302807 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329439 3.892294 40 H 6.938939 2.573578 2.603267 5.817683 4.983141 41 H 8.298886 5.180634 2.589078 4.749571 5.408200 42 H 5.648156 2.990749 5.848343 4.863895 2.123798 43 H 2.442509 6.799893 11.062929 6.058438 6.586800 44 H 7.925262 5.990195 6.566778 4.655633 3.121579 45 H 4.421377 8.664804 12.603432 6.928567 7.922123 46 H 4.892391 7.452210 10.082015 3.978163 6.234224 47 H 6.760356 10.823904 14.448641 8.405948 9.670282 48 H 7.097906 9.901178 12.328100 6.218799 8.363324 6 7 8 9 10 6 N 0.000000 7 N 5.203959 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589587 10.927076 13.014417 0.000000 10 C 3.206156 2.955339 4.401936 10.344160 0.000000 11 C 2.479791 4.452507 5.824840 10.010166 1.553489 12 C 3.578283 2.420356 3.594053 10.432309 1.543457 13 C 4.636129 3.281044 4.147209 11.760334 1.526419 14 C 2.980709 5.377088 6.881298 10.012101 2.539390 15 C 1.295247 4.924603 6.456274 8.845377 2.526141 16 C 5.505320 4.074049 4.245517 12.877039 2.557949 17 C 5.434138 3.598495 4.517691 12.113575 2.540576 18 C 1.375802 6.064807 7.816797 6.845029 4.389794 19 C 6.826850 4.960207 4.705554 14.159881 3.846171 20 C 6.768930 4.565593 4.953592 13.457480 3.829727 21 C 6.083351 2.197314 1.321087 12.483888 3.520765 22 C 2.309349 6.452568 7.902794 7.752271 4.739252 23 C 7.345167 5.140500 5.021263 14.397337 4.310281 24 C 2.448499 6.838587 8.750993 5.378753 5.505864 25 C 6.509557 1.320303 1.352110 12.077415 4.057655 26 C 3.734543 7.966538 9.785647 4.820136 6.773420 27 C 2.820550 6.749187 8.844265 4.820512 5.594594 28 C 4.865297 8.865952 10.773582 3.501916 7.877825 29 C 4.202004 7.785732 9.923038 3.501749 6.886175 30 C 5.056047 8.788497 10.840447 2.586257 7.930807 31 C 6.448516 9.941922 12.019477 1.159565 9.250589 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018007 2.715248 4.196056 9.464833 2.150606 34 H 3.977843 3.295395 3.911182 11.034098 2.194111 35 H 2.727893 5.317447 7.084588 9.207604 2.809715 36 H 4.013344 5.451994 6.765719 10.959741 2.750784 37 H 3.219167 6.383883 7.831070 10.051005 3.485418 38 H 3.790124 2.022814 4.123746 9.716772 1.926986 39 H 5.191696 3.547342 4.890991 11.394918 2.708208 40 H 7.568736 5.763573 5.187622 15.010925 4.704396 41 H 7.498578 5.172827 5.592591 13.845871 4.699421 42 H 6.386845 3.221634 2.148615 13.041071 3.915776 43 H 3.348707 7.281851 8.626943 7.722482 5.747007 44 H 7.239610 2.096557 2.144263 12.325274 4.891237 45 H 4.094909 8.304088 9.957325 5.620079 7.044859 46 H 2.438928 6.065641 8.218512 5.636988 4.838898 47 H 5.828511 9.780624 11.619439 3.483766 8.844221 48 H 4.828559 7.985370 10.187807 3.483556 7.229843 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400712 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712472 4.803966 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432141 5.994421 5.376860 22 C 3.901948 4.473670 6.137168 4.769690 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919833 5.544279 6.993922 5.289853 3.574053 25 C 5.581896 3.464025 3.998322 6.491617 6.157094 26 C 6.148101 6.641908 8.275840 6.581896 4.716048 27 C 5.193693 5.855535 7.017863 5.293056 4.109099 28 C 7.334744 7.787291 9.377829 7.640360 5.960095 29 C 6.552063 7.126051 8.283798 6.557412 5.490807 30 C 7.512328 8.003235 9.385712 7.633647 6.287952 31 C 8.884029 9.332755 10.683542 8.931516 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153939 5.039863 3.415770 5.640875 6.466005 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944646 2.859099 3.758270 6.230447 5.516781 43 H 4.933407 5.329756 7.130528 5.814567 3.485204 44 H 6.436098 4.443669 4.779952 7.212145 7.011177 45 H 6.334656 6.773627 8.533646 6.910550 4.843372 46 H 4.539810 5.299984 6.186313 4.506441 3.702073 47 H 8.272116 8.666210 10.353242 8.623418 6.853540 48 H 7.012048 7.590601 8.540723 6.864703 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410761 4.182217 6.836631 4.138276 4.804067 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715250 1.466499 9.231321 9.083544 25 C 4.525751 4.135584 7.347431 5.119585 4.766203 26 C 9.090094 9.062552 2.502870 10.451015 10.430051 27 C 8.091893 7.500333 2.474429 9.379244 8.864562 28 C 10.282360 10.051921 3.768526 11.633219 11.429334 29 C 9.407754 8.663029 3.750569 10.676552 10.014252 30 C 10.429470 9.877701 4.258803 11.740394 11.245483 31 C 11.772347 11.092335 5.685475 13.067221 12.447944 32 H 2.762486 3.830825 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631030 5.440120 5.704010 34 H 2.948164 4.200766 4.651191 4.234478 5.202720 35 H 4.557805 3.782429 4.045015 5.573037 4.940563 36 H 3.381295 2.936642 5.318385 4.156242 3.786664 37 H 4.560107 4.568725 4.300795 5.513609 5.517178 38 H 3.949307 2.842514 4.895522 4.994760 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353266 4.695444 7.065884 4.017493 5.210522 43 H 7.544069 8.250245 2.210291 8.889711 9.512423 44 H 5.393286 4.648545 8.085358 5.858486 5.160747 45 H 9.206271 9.448608 2.733142 10.574183 10.794248 46 H 7.338356 6.552780 2.660254 8.577076 7.901337 47 H 11.206768 11.074433 4.640916 12.568373 12.452178 48 H 9.750365 8.750803 4.615148 10.960737 10.063765 21 22 23 24 25 21 C 0.000000 22 C 6.794377 0.000000 23 C 4.761444 8.801034 0.000000 24 C 7.896409 2.531834 9.738137 0.000000 25 C 2.087146 7.657191 5.202294 8.122612 0.000000 26 C 8.912036 3.017879 11.033327 1.399100 9.211199 27 C 8.141539 3.764935 9.692202 1.398722 8.032001 28 C 9.995371 4.397608 12.129749 2.417551 10.092096 29 C 9.312535 4.943825 10.918387 2.418300 9.024112 30 C 10.181136 5.202204 12.082118 2.792497 10.010503 31 C 11.436410 6.605427 13.347036 4.219189 11.123826 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780974 6.088320 4.662064 3.880037 34 H 2.642336 4.406317 5.187478 5.937527 4.126717 35 H 6.316093 4.846450 5.701641 4.826103 6.494157 36 H 5.972466 5.788611 4.296702 6.344172 6.424795 37 H 6.863822 4.692748 5.909591 5.329496 7.510078 38 H 3.744420 5.590422 5.040341 5.599568 3.221469 39 H 4.668064 7.182955 3.362987 7.318944 4.213306 40 H 4.589983 8.502922 2.156410 9.959659 5.817698 41 H 5.635152 9.353993 2.137023 9.740794 5.274016 42 H 1.077115 6.822365 4.895897 8.238492 3.143558 43 H 7.510342 1.076282 9.768393 2.937898 8.441033 44 H 3.128021 8.504406 5.727344 8.732622 1.077061 45 H 9.000514 2.719316 11.276709 2.156614 9.517904 46 H 7.565263 4.027256 8.792147 2.139464 7.353777 47 H 10.826325 5.055483 13.115514 3.397027 10.980771 48 H 9.686347 5.882193 11.069611 3.398077 9.185568 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060075 7.492660 8.367447 33 H 5.702875 5.016085 6.812675 6.247291 7.051874 34 H 6.926189 6.456201 8.163866 7.768203 8.539987 35 H 6.178244 4.575592 7.103731 5.757279 6.927356 36 H 7.654002 6.268849 8.694869 7.498356 8.630576 37 H 6.517123 5.458897 7.590493 6.699522 7.673553 38 H 6.893221 5.304903 7.759298 6.383269 7.540521 39 H 8.694845 6.926445 9.576412 7.997116 9.269968 40 H 11.122609 10.213021 12.353199 11.537624 12.547794 41 H 11.112819 9.388769 12.037316 10.458737 11.743651 42 H 9.189151 8.637632 10.351364 9.863712 10.662779 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824014 8.502566 10.603581 9.387009 10.406308 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370140 3.318767 0.000000 34 H 9.909979 2.561310 1.772637 0.000000 35 H 8.162805 3.051400 4.246007 4.686546 0.000000 36 H 9.899760 2.502486 4.719848 4.512907 1.770738 37 H 8.970880 2.478189 4.894800 4.821658 1.768292 38 H 8.713379 4.021779 2.544921 3.482242 3.454397 39 H 10.416470 4.278498 4.487971 4.651810 3.448745 40 H 13.901059 4.516154 6.118426 4.701617 6.456065 41 H 12.881624 5.766060 6.551629 6.204165 5.486912 42 H 11.964031 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596260 5.166209 5.904582 44 H 11.432378 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858969 6.894097 6.664579 46 H 4.584599 5.546139 4.578414 5.999206 3.685717 47 H 2.667720 8.937572 7.673767 8.976733 8.131242 48 H 2.667347 8.015247 6.766847 8.330719 5.952906 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061706 4.609045 2.381088 0.000000 40 H 4.977730 6.181756 5.966491 4.938706 0.000000 41 H 4.436612 6.201639 4.705818 2.493313 4.286128 42 H 6.206950 6.988944 4.556935 5.337551 4.233849 43 H 6.830305 5.665773 6.565507 8.234414 9.341151 44 H 7.102117 8.264602 3.738352 4.569102 6.585327 45 H 7.989547 6.769656 7.381954 9.192498 11.158731 46 H 5.410866 4.803151 4.449766 5.924773 9.460701 47 H 9.690133 8.521490 8.766992 10.624903 13.251726 48 H 7.718260 7.075710 6.508772 7.981345 11.877499 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392871 7.468861 0.000000 44 H 5.468297 4.156283 9.291927 0.000000 45 H 11.550386 9.158354 2.244352 10.207828 0.000000 46 H 8.378445 8.120546 4.776501 7.796979 4.282069 47 H 13.082081 11.137492 4.688856 11.499839 2.448299 48 H 10.402242 10.322545 6.323704 9.440453 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900748 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063696435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665534420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 842. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2394 756. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000666 -0.000003307 -0.000002021 2 9 0.000000407 -0.000003343 -0.000000817 3 9 0.000000107 0.000000008 -0.000000531 4 8 -0.000000231 0.000001365 0.000000632 5 7 -0.000000485 -0.000001742 0.000003018 6 7 0.000000266 0.000000129 -0.000001382 7 7 -0.000000995 -0.000000278 0.000003825 8 7 -0.000001114 -0.000002348 0.000004917 9 7 -0.000000362 0.000004843 0.000000356 10 6 0.000000013 -0.000000276 0.000000024 11 6 0.000000460 -0.000000646 -0.000001846 12 6 -0.000000146 -0.000001850 0.000001335 13 6 0.000000058 -0.000000219 -0.000000132 14 6 0.000000599 0.000001032 -0.000003083 15 6 0.000000437 -0.000001001 -0.000001738 16 6 0.000000248 -0.000001732 -0.000000554 17 6 -0.000000145 0.000001405 0.000000132 18 6 0.000000354 -0.000000711 -0.000001365 19 6 0.000000236 -0.000001706 -0.000000696 20 6 -0.000000089 0.000001505 0.000000027 21 6 -0.000000544 -0.000002765 0.000003697 22 6 0.000000509 -0.000002419 -0.000001636 23 6 0.000000100 -0.000000061 -0.000000394 24 6 0.000000176 0.000000488 -0.000000978 25 6 -0.000000890 -0.000000341 0.000005364 26 6 0.000000276 -0.000000198 -0.000001020 27 6 -0.000000017 0.000002353 -0.000000607 28 6 0.000000100 0.000000915 -0.000000764 29 6 -0.000000101 0.000003477 -0.000000196 30 6 -0.000000075 0.000002761 -0.000000300 31 6 -0.000000453 0.000003832 0.000000154 32 1 0.000000638 -0.000001809 -0.000002383 33 1 -0.000000252 -0.000001623 0.000001648 34 1 0.000000036 -0.000003154 0.000000798 35 1 0.000000411 0.000002196 -0.000002590 36 1 0.000000599 0.000001332 -0.000003185 37 1 0.000000912 0.000000720 -0.000004424 38 1 -0.000000513 0.000001434 0.000001904 39 1 -0.000000275 0.000002602 0.000000476 40 1 0.000000418 -0.000002921 -0.000001005 41 1 -0.000000236 0.000002760 0.000000242 42 1 -0.000000382 -0.000004207 0.000003094 43 1 0.000000593 -0.000003406 -0.000001683 44 1 -0.000001387 0.000000427 0.000006206 45 1 0.000000399 -0.000001626 -0.000001345 46 1 -0.000000083 0.000002882 -0.000000547 47 1 0.000000115 0.000000341 -0.000000720 48 1 -0.000000359 0.000004883 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000028 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 41 DE= 6.82D-12 DEPred=-2.87D-12 R=-2.37D+00 Trust test=-2.37D+00 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00095 0.00243 0.00343 0.00361 0.00629 Eigenvalues --- 0.00817 0.00993 0.01278 0.01415 0.01607 Eigenvalues --- 0.01717 0.01865 0.01923 0.02113 0.02122 Eigenvalues --- 0.02180 0.02187 0.02206 0.02224 0.02231 Eigenvalues --- 0.02234 0.02242 0.02256 0.02267 0.02285 Eigenvalues --- 0.02294 0.02316 0.02320 0.02332 0.02492 Eigenvalues --- 0.02538 0.02591 0.03147 0.03247 0.04019 Eigenvalues --- 0.04884 0.04986 0.05159 0.05244 0.05572 Eigenvalues --- 0.05671 0.05747 0.06032 0.06374 0.06429 Eigenvalues --- 0.07504 0.08173 0.08634 0.09348 0.12610 Eigenvalues --- 0.14853 0.15314 0.15573 0.15977 0.15984 Eigenvalues --- 0.15991 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16021 0.16041 0.16072 0.16548 0.17099 Eigenvalues --- 0.17943 0.19552 0.20505 0.21895 0.22171 Eigenvalues --- 0.22624 0.22851 0.23128 0.23934 0.24066 Eigenvalues --- 0.24273 0.24437 0.24730 0.24977 0.25077 Eigenvalues --- 0.25245 0.25840 0.26084 0.26990 0.27787 Eigenvalues --- 0.28453 0.29437 0.29740 0.30077 0.31682 Eigenvalues --- 0.32602 0.33254 0.34101 0.34645 0.34974 Eigenvalues --- 0.34989 0.35038 0.35291 0.35381 0.35862 Eigenvalues --- 0.35932 0.35943 0.35979 0.36024 0.36059 Eigenvalues --- 0.36149 0.36311 0.36458 0.36512 0.36827 Eigenvalues --- 0.37559 0.41408 0.41748 0.42346 0.42953 Eigenvalues --- 0.43515 0.44968 0.45466 0.46280 0.46820 Eigenvalues --- 0.47141 0.47401 0.47961 0.48141 0.48277 Eigenvalues --- 0.48551 0.49658 0.50014 0.51371 0.52450 Eigenvalues --- 0.53512 0.53781 0.55753 0.57382 0.61371 Eigenvalues --- 0.65724 0.66576 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.98015261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.45099247D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.88953 -0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30988 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00001 -0.00001 1.06432 D12 3.13147 0.00000 0.00000 -0.00001 -0.00001 3.13146 D13 1.97096 -0.00000 0.00000 -0.00001 -0.00001 1.97095 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00001 -0.00001 -0.16933 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 -0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00002 0.00002 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00002 0.00002 -2.27491 D66 0.87270 -0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00002 0.00002 -0.18637 D68 2.96124 -0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00009 0.00009 -3.06997 D90 0.07124 0.00000 0.00000 0.00009 0.00009 0.07133 D91 0.07353 0.00000 0.00000 0.00009 0.00009 0.07362 D92 -3.06836 0.00000 0.00000 0.00009 0.00009 -3.06827 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13389 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000392 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.817101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746712 -1.564434 2.599791 2 9 0 -3.557545 -0.955177 1.729975 3 9 0 -6.923250 -0.957191 -1.512643 4 8 0 -0.782791 0.323000 -1.210286 5 7 0 -2.190469 1.985948 0.815521 6 7 0 1.565186 -1.041343 0.233719 7 7 0 -1.982625 2.729248 -0.292342 8 7 0 -3.806289 3.454640 0.810957 9 7 0 8.666986 0.761069 -1.745560 10 6 0 -1.503975 -0.181574 -0.113327 11 6 0 -0.863021 -1.542984 0.272766 12 6 0 -1.380914 0.814012 1.059670 13 6 0 -2.968595 -0.394088 -0.487065 14 6 0 -0.774507 -2.470728 -0.935615 15 6 0 0.493435 -1.360966 0.887060 16 6 0 -3.929606 -0.773098 0.443012 17 6 0 -3.407203 -0.213360 -1.795956 18 6 0 2.658349 -0.932586 1.061968 19 6 0 -5.260547 -0.969031 0.133877 20 6 0 -4.733945 -0.399467 -2.159453 21 6 0 -3.286274 2.421635 1.449514 22 6 0 2.399025 -1.179764 2.382822 23 6 0 -5.637141 -0.774510 -1.182857 24 6 0 3.955748 -0.572924 0.480575 25 6 0 -2.976669 3.597026 -0.247183 26 6 0 5.120976 -0.528794 1.253736 27 6 0 4.036958 -0.265362 -0.881494 28 6 0 6.333034 -0.185370 0.687613 29 6 0 5.244318 0.078684 -1.459313 30 6 0 6.401063 0.120860 -0.675771 31 6 0 7.651073 0.474218 -1.265738 32 1 0 -1.516356 -1.984665 1.025816 33 1 0 -0.338583 1.115790 1.145170 34 1 0 -1.705198 0.377056 1.998915 35 1 0 -0.101488 -2.047707 -1.677000 36 1 0 -1.756174 -2.607101 -1.386133 37 1 0 -0.393840 -3.444399 -0.632664 38 1 0 -1.026772 1.259124 -1.300737 39 1 0 -2.679446 0.074497 -2.539659 40 1 0 -5.971760 -1.258699 0.891678 41 1 0 -5.066913 -0.258393 -3.176680 42 1 0 -3.653718 1.967999 2.354708 43 1 0 3.073738 -1.158486 3.221090 44 1 0 -3.098669 4.356351 -1.001239 45 1 0 5.086067 -0.768997 2.306750 46 1 0 3.137192 -0.299572 -1.477115 47 1 0 7.227865 -0.154944 1.291952 48 1 0 5.298156 0.315375 -2.512048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433328 0.000000 3 F 8.724057 4.673601 0.000000 4 O 4.518681 4.240063 6.279773 0.000000 5 N 4.941241 3.369768 6.040003 2.975038 0.000000 6 N 2.557699 5.337469 8.666626 3.075643 4.858799 7 N 5.852300 4.488332 6.284007 2.841171 1.350205 8 N 7.008627 4.511425 5.880375 4.799389 2.183564 9 N 9.328493 12.824352 15.686368 9.475057 11.222468 10 C 3.786675 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344858 2.384907 3.809208 12 C 3.543412 2.883931 6.361717 2.398238 1.445137 13 C 4.970100 2.361556 4.124099 2.411432 2.822549 14 C 3.954058 4.140962 6.358522 2.807210 4.993334 15 C 1.743272 4.157596 7.805692 2.977139 4.290721 16 C 5.210170 1.351983 3.580555 3.719848 3.282636 17 C 6.197015 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251726 9.921505 4.310578 5.664769 19 C 6.520920 2.334082 2.340032 4.850404 4.315313 20 C 7.351541 4.101266 2.349995 4.127286 4.583661 21 C 5.785919 3.399280 5.780868 4.212628 1.338865 22 C 1.710317 5.996447 10.105889 5.029183 5.791513 23 C 7.462304 3.583567 1.340227 4.976946 4.846977 24 C 3.971408 7.626053 11.066760 5.110328 6.666033 25 C 6.972051 4.996911 6.157741 4.057082 2.083992 26 C 4.692398 8.702030 12.365264 6.453792 7.744235 27 C 4.963129 8.060526 11.000143 4.866647 6.835869 28 C 6.063434 9.975102 13.459788 7.382102 8.796652 29 C 6.277310 9.418769 12.211699 6.037197 8.005534 30 C 6.748422 10.301424 13.394023 7.206547 8.917226 31 C 8.171207 11.689764 14.646529 8.435402 10.172164 32 H 2.788453 2.392099 6.060856 3.295996 4.032917 33 H 3.236879 3.872030 7.397233 2.524680 2.072516 34 H 3.184697 2.297469 6.429566 3.339570 2.055345 35 H 4.386791 4.974478 6.910331 2.510428 5.181398 36 H 4.820704 3.960293 5.425577 3.092554 5.111946 37 H 3.909462 4.667689 7.042284 3.831218 5.900321 38 H 5.131457 4.526937 6.302810 0.971615 2.522105 39 H 6.390509 4.478958 4.486537 2.329439 3.892298 40 H 6.938948 2.573578 2.603267 5.817682 4.983141 41 H 8.298891 5.180633 2.589078 4.749570 5.408204 42 H 5.648179 2.990735 5.848331 4.863890 2.123797 43 H 2.442510 6.799902 11.062934 6.058441 6.586812 44 H 7.925280 5.990194 6.566787 4.655632 3.121579 45 H 4.421379 8.664835 12.603447 6.928600 7.922213 46 H 4.892386 7.452164 10.081976 3.978073 6.234081 47 H 6.760359 10.823923 14.448648 8.405965 9.670337 48 H 7.097903 9.901137 12.328058 6.218727 8.363195 6 7 8 9 10 6 N 0.000000 7 N 5.203947 0.000000 8 N 7.028500 2.251491 0.000000 9 N 7.589585 10.927021 13.014365 0.000000 10 C 3.206149 2.955341 4.401932 10.344139 0.000000 11 C 2.479790 4.452509 5.824837 10.010162 1.553489 12 C 3.578274 2.420356 3.594053 10.432278 1.543457 13 C 4.636123 3.281049 4.147203 11.760312 1.526419 14 C 2.980712 5.377090 6.881293 10.012108 2.539390 15 C 1.295247 4.924603 6.456274 8.845375 2.526141 16 C 5.505316 4.074053 4.245510 12.877020 2.557949 17 C 5.434131 3.598503 4.517686 12.113550 2.540576 18 C 1.375802 6.064802 7.816796 6.845027 4.389792 19 C 6.826846 4.960212 4.705547 14.159862 3.846171 20 C 6.768923 4.565602 4.953587 13.457455 3.829727 21 C 6.083342 2.197314 1.321087 12.483846 3.520762 22 C 2.309349 6.452576 7.902809 7.752271 4.739257 23 C 7.345161 5.140508 5.021256 14.397315 4.310281 24 C 2.448498 6.838569 8.750980 5.378752 5.505856 25 C 6.509546 1.320303 1.352111 12.077355 4.057655 26 C 3.734539 7.966577 9.785697 4.820136 6.773433 27 C 2.820550 6.749087 8.844169 4.820511 5.594554 28 C 4.865294 8.865974 10.773614 3.501916 7.877831 29 C 4.202003 7.785629 9.922938 3.501749 6.886136 30 C 5.056045 8.788454 10.840410 2.586257 7.930790 31 C 6.448513 9.941872 12.019432 1.159565 9.250569 32 H 3.318611 4.916902 5.905590 10.905046 2.132824 33 H 3.017997 2.715246 4.196058 9.464799 2.150606 34 H 3.977837 3.295395 3.911183 11.034072 2.194112 35 H 2.727896 5.317449 7.084582 9.207608 2.809714 36 H 4.013346 5.451998 6.765713 10.959746 2.750785 37 H 3.219174 6.383885 7.831066 10.051023 3.485418 38 H 3.790113 2.022815 4.123743 9.716732 1.926986 39 H 5.191688 3.547351 4.890988 11.394889 2.708208 40 H 7.568733 5.763577 5.187614 15.010909 4.704396 41 H 7.498571 5.172836 5.592587 13.845843 4.699421 42 H 6.386838 3.221634 2.148615 13.041036 3.915770 43 H 3.348707 7.281860 8.626960 7.722482 5.747012 44 H 7.239598 2.096558 2.144263 12.325206 4.891237 45 H 4.094904 8.304180 9.957435 5.620080 7.044891 46 H 2.438930 6.065474 8.218353 5.636988 4.838830 47 H 5.828507 9.780679 11.619510 3.483766 8.844238 48 H 4.828559 7.985215 10.187653 3.483556 7.229786 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890811 3.054121 0.000000 15 C 1.500154 2.876370 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838908 4.483979 17 C 3.538414 3.649101 1.392205 3.573091 4.871401 18 C 3.659982 4.400710 5.861056 4.259192 2.213810 19 C 4.436997 4.368968 2.443189 4.850099 5.816288 20 C 4.712470 4.803967 2.431742 4.633038 6.126273 21 C 4.793235 2.523257 3.432135 5.994416 5.376860 22 C 3.901949 4.473680 6.137172 4.769687 2.429282 23 C 5.049912 5.066339 2.783879 5.155918 6.497110 24 C 4.919831 5.544268 6.993914 5.289855 3.574053 25 C 5.581896 3.464025 3.998324 6.491617 6.157094 26 C 6.148097 6.641940 8.275850 6.581875 4.716047 27 C 5.193691 5.855468 7.017829 5.293086 4.109098 28 C 7.334740 7.787309 9.377832 7.640344 5.960094 29 C 6.552060 7.125986 8.283762 6.557439 5.490806 30 C 7.512324 8.003211 9.385695 7.633652 6.287950 31 C 8.884025 9.332726 10.683522 8.931522 7.696377 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893256 4.193748 3.015116 35 H 2.153199 4.161218 3.517202 1.086993 2.720285 36 H 2.163796 4.222178 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756161 3.736624 39 H 3.718250 3.897209 2.125164 3.560887 4.885707 40 H 5.153939 5.039863 3.415770 5.640874 6.466006 41 H 5.587625 5.716931 3.413997 5.323678 6.974748 42 H 4.944641 2.859099 3.758260 6.230439 5.516781 43 H 4.933408 5.329766 7.130533 5.814564 3.485205 44 H 6.436099 4.443669 4.779955 7.212145 7.011177 45 H 6.334650 6.773697 8.533671 6.910510 4.843368 46 H 4.539809 5.299871 6.186257 4.506499 3.702072 47 H 8.272112 8.666251 10.353255 8.623391 6.853538 48 H 7.012047 7.590507 8.540672 6.864747 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743584 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081322 2.420966 0.000000 21 C 3.410753 4.182212 6.836632 4.138269 4.804062 22 C 6.631728 7.218615 1.368576 7.985687 8.492372 23 C 2.357779 2.379790 8.595311 1.383275 1.382085 24 C 7.887984 7.715240 1.466499 9.231316 9.083534 25 C 4.525752 4.135589 7.347427 5.119588 4.766209 26 C 9.090104 9.062557 2.502869 10.451024 10.430055 27 C 8.091864 7.500298 2.474428 9.379218 8.864530 28 C 10.282365 10.051920 3.768525 11.633222 11.429332 29 C 9.407723 8.662992 3.750568 10.676523 10.014217 30 C 10.429456 9.877681 4.258802 11.740380 11.245463 31 C 11.772330 11.092311 5.685474 13.067204 12.447920 32 H 2.762487 3.830824 4.305385 3.980707 4.797047 33 H 4.117811 4.453457 3.631028 5.440121 5.704010 34 H 2.948166 4.200769 4.651190 4.234480 5.202722 35 H 4.557803 3.782424 4.045014 5.573034 4.940558 36 H 3.381294 2.936638 5.318384 4.156240 3.786659 37 H 4.560107 4.568722 4.300795 5.513608 5.517174 38 H 3.949308 2.842517 4.895517 4.994761 4.151078 39 H 3.343298 1.079623 6.517514 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837439 3.391502 1.079592 42 H 3.353253 4.695435 7.065887 4.017478 5.210512 43 H 7.544075 8.250248 2.210291 8.889717 9.512426 44 H 5.393289 4.648552 8.085353 5.858490 5.160755 45 H 9.206297 9.448627 2.733141 10.574205 10.794265 46 H 7.338308 6.552725 2.660252 8.577033 7.901289 47 H 11.206783 11.074442 4.640916 12.568385 12.452184 48 H 9.750321 8.750750 4.615147 10.960695 10.063716 21 22 23 24 25 21 C 0.000000 22 C 6.794392 0.000000 23 C 4.761438 8.801037 0.000000 24 C 7.896399 2.531834 9.738129 0.000000 25 C 2.087147 7.657202 5.202299 8.122594 0.000000 26 C 8.912082 3.017882 11.033333 1.399100 9.211243 27 C 8.141455 3.764932 9.692174 1.398722 8.031896 28 C 9.995402 4.397610 12.129749 2.417550 10.092123 29 C 9.312449 4.943823 10.918356 2.418300 9.024002 30 C 10.181105 5.202203 12.082101 2.792496 10.010458 31 C 11.436372 6.605426 13.347015 4.219188 11.123772 32 H 4.767348 4.221320 4.829448 5.677519 5.908325 33 H 3.238324 3.780985 6.088321 4.662051 3.880036 34 H 2.642337 4.406327 5.187480 5.937518 4.126718 35 H 6.316089 4.846446 5.701637 4.826104 6.494156 36 H 5.972461 5.788609 4.296698 6.344173 6.424796 37 H 6.863818 4.692741 5.909588 5.329502 7.510078 38 H 3.744418 5.590427 5.040343 5.599552 3.221468 39 H 4.668062 7.182956 3.362987 7.318933 4.213312 40 H 4.589975 8.502928 2.156410 9.959654 5.817700 41 H 5.635148 9.353994 2.137023 9.740783 5.274023 42 H 1.077115 6.822382 4.895884 8.238485 3.143559 43 H 7.510359 1.076282 9.768397 2.937898 8.441044 44 H 3.128021 8.504415 5.727352 8.732602 1.077061 45 H 9.000616 2.719322 11.276727 2.156613 9.518007 46 H 7.565121 4.027250 8.792103 2.139464 7.353606 47 H 10.826390 5.055488 13.115522 3.397027 10.980835 48 H 9.686215 5.882189 11.069567 3.398077 9.185401 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381130 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798947 6.118262 8.060072 7.492662 8.367446 33 H 5.702914 5.016005 6.812698 6.247216 7.051846 34 H 6.926218 6.456145 8.163884 7.768149 8.539967 35 H 6.178223 4.575622 7.103715 5.757305 6.927359 36 H 7.653983 6.268874 8.694854 7.498379 8.630579 37 H 6.517089 5.458953 7.590470 6.699574 7.673567 38 H 6.893243 5.304827 7.759307 6.383193 7.540488 39 H 8.694849 6.926406 9.576409 7.997075 9.269944 40 H 11.122618 10.212996 12.353203 11.537598 12.547782 41 H 11.112820 9.388737 12.037312 10.458702 11.743630 42 H 9.189198 8.637558 10.351397 9.863636 10.662755 43 H 2.908294 4.307744 4.241281 5.305486 5.281414 44 H 9.824058 8.502455 10.603607 9.386890 10.406259 45 H 1.080627 3.393992 2.125359 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370108 3.318767 0.000000 34 H 9.909955 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246006 4.686546 0.000000 36 H 9.899764 2.502486 4.719849 4.512908 1.770738 37 H 8.970896 2.478189 4.894800 4.821658 1.768292 38 H 8.713341 4.021779 2.544918 3.482242 3.454397 39 H 10.416443 4.278497 4.487972 4.651812 3.448739 40 H 13.901045 4.516154 6.118426 4.701619 6.456062 41 H 12.881599 5.766058 6.551630 6.204168 5.486905 42 H 11.964001 4.685917 3.630339 2.540555 6.708122 43 H 6.614329 5.154684 4.596271 5.166220 5.904579 44 H 11.432317 6.842598 4.767219 5.174696 7.102937 45 H 4.570286 6.834518 5.859055 6.894163 6.664540 46 H 4.584599 5.546144 4.578280 5.999113 3.685781 47 H 2.667719 8.937568 7.673816 8.976772 8.131214 48 H 2.667346 8.015251 6.766737 8.330640 5.952951 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935355 4.792709 0.000000 39 H 3.061702 4.609041 2.381092 0.000000 40 H 4.977728 6.181756 5.966492 4.938706 0.000000 41 H 4.436606 6.201634 4.705821 2.493312 4.286128 42 H 6.206940 6.988938 4.556932 5.337544 4.233834 43 H 6.830303 5.665767 6.565511 8.234415 9.341158 44 H 7.102120 8.264603 3.738351 4.569109 6.585330 45 H 7.989511 6.769588 7.382008 9.192517 11.158754 46 H 5.410915 4.803252 4.449634 5.924712 9.460662 47 H 9.690107 8.521447 8.767022 10.624910 13.251740 48 H 7.718299 7.075791 6.508660 7.981286 11.877461 41 42 43 44 45 41 H 0.000000 42 H 6.127821 0.000000 43 H 10.392873 7.468881 0.000000 44 H 5.468308 4.156283 9.291937 0.000000 45 H 11.550399 9.158455 2.244368 10.207933 0.000000 46 H 8.378398 8.120419 4.776493 7.796797 4.282068 47 H 13.082085 11.137558 4.688864 11.499905 2.448301 48 H 10.402192 10.322429 6.323699 9.440270 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900738 0.0620333 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4071471780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3673309674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3103 607. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 5 cycles NFock= 5 Conv=0.15D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000581 -0.000003247 -0.000002063 2 9 0.000000370 -0.000003330 -0.000000853 3 9 0.000000147 0.000000015 -0.000000498 4 8 -0.000000187 0.000001362 0.000000626 5 7 -0.000000487 -0.000001799 0.000002762 6 7 0.000000345 0.000000217 -0.000001339 7 7 -0.000000667 -0.000000082 0.000004084 8 7 -0.000000797 -0.000001945 0.000005204 9 7 -0.000000425 0.000004835 0.000000374 10 6 0.000000068 -0.000000295 0.000000013 11 6 0.000000388 -0.000000495 -0.000001758 12 6 -0.000000140 -0.000001739 0.000001372 13 6 -0.000000027 -0.000000203 -0.000000218 14 6 0.000000625 0.000000925 -0.000003163 15 6 0.000000483 -0.000001049 -0.000001723 16 6 0.000000184 -0.000001779 -0.000000438 17 6 -0.000000113 0.000001415 0.000000183 18 6 0.000000237 -0.000000680 -0.000001370 19 6 0.000000355 -0.000001692 -0.000000633 20 6 -0.000000129 0.000001483 0.000000043 21 6 -0.000000632 -0.000002949 0.000003603 22 6 0.000000558 -0.000002513 -0.000001635 23 6 0.000000042 -0.000000040 -0.000000522 24 6 0.000000206 0.000000495 -0.000000947 25 6 -0.000001374 -0.000000843 0.000005134 26 6 0.000000295 -0.000000185 -0.000001049 27 6 -0.000000036 0.000002340 -0.000000717 28 6 0.000000018 0.000000883 -0.000000534 29 6 -0.000000247 0.000003423 -0.000000198 30 6 -0.000000119 0.000002777 -0.000000356 31 6 -0.000000228 0.000003874 0.000000061 32 1 0.000000666 -0.000001801 -0.000002382 33 1 -0.000000241 -0.000001639 0.000001694 34 1 0.000000006 -0.000003212 0.000000738 35 1 0.000000424 0.000002204 -0.000002608 36 1 0.000000625 0.000001339 -0.000003167 37 1 0.000000905 0.000000731 -0.000004427 38 1 -0.000000551 0.000001404 0.000001931 39 1 -0.000000269 0.000002606 0.000000488 40 1 0.000000401 -0.000002923 -0.000001008 41 1 -0.000000251 0.000002764 0.000000233 42 1 -0.000000421 -0.000004178 0.000003100 43 1 0.000000596 -0.000003387 -0.000001687 44 1 -0.000001350 0.000000422 0.000006223 45 1 0.000000418 -0.000001603 -0.000001357 46 1 -0.000000052 0.000002852 -0.000000535 47 1 0.000000140 0.000000377 -0.000000716 48 1 -0.000000343 0.000004863 0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000043 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 42 DE= -6.37D-12 DEPred=-1.82D-11 R= 3.50D-01 Trust test= 3.50D-01 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00097 0.00233 0.00336 0.00357 0.00623 Eigenvalues --- 0.00824 0.00994 0.01284 0.01411 0.01607 Eigenvalues --- 0.01713 0.01865 0.01921 0.02114 0.02122 Eigenvalues --- 0.02180 0.02187 0.02205 0.02224 0.02232 Eigenvalues --- 0.02235 0.02243 0.02256 0.02267 0.02285 Eigenvalues --- 0.02296 0.02316 0.02320 0.02332 0.02494 Eigenvalues --- 0.02538 0.02592 0.03147 0.03249 0.04033 Eigenvalues --- 0.04873 0.04997 0.05161 0.05275 0.05570 Eigenvalues --- 0.05672 0.05747 0.06029 0.06398 0.06436 Eigenvalues --- 0.07503 0.08189 0.08606 0.09363 0.12595 Eigenvalues --- 0.14868 0.15328 0.15582 0.15970 0.15981 Eigenvalues --- 0.15990 0.16001 0.16001 0.16003 0.16008 Eigenvalues --- 0.16020 0.16042 0.16074 0.16520 0.17109 Eigenvalues --- 0.17983 0.19591 0.20602 0.21914 0.22174 Eigenvalues --- 0.22684 0.22854 0.23115 0.23946 0.24033 Eigenvalues --- 0.24255 0.24467 0.24731 0.24979 0.25077 Eigenvalues --- 0.25245 0.25848 0.26069 0.27044 0.27857 Eigenvalues --- 0.28500 0.29447 0.29856 0.30143 0.31776 Eigenvalues --- 0.32609 0.33258 0.34127 0.34647 0.34970 Eigenvalues --- 0.34989 0.35037 0.35302 0.35373 0.35844 Eigenvalues --- 0.35934 0.35945 0.35982 0.36024 0.36059 Eigenvalues --- 0.36147 0.36302 0.36452 0.36512 0.36830 Eigenvalues --- 0.37563 0.41392 0.41789 0.42337 0.42955 Eigenvalues --- 0.43518 0.44970 0.45577 0.46314 0.46815 Eigenvalues --- 0.47120 0.47401 0.47908 0.48139 0.48274 Eigenvalues --- 0.48527 0.49620 0.50043 0.51450 0.52465 Eigenvalues --- 0.53505 0.53778 0.55761 0.57434 0.61460 Eigenvalues --- 0.65762 0.66661 1.28579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.99342416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52969 0.47031 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 0.00000 -0.00000 2.11709 A38 2.17922 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 -0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 0.00000 2.07563 A47 2.20751 0.00000 -0.00000 0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 -0.00000 0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 -0.00000 0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 0.00000 -0.00000 0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 -0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 0.00000 3.13792 D5 -2.88953 0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30988 -0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00001 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00001 3.13147 D13 1.97095 0.00000 0.00000 0.00000 0.00001 1.97096 D14 -2.23647 0.00000 0.00001 0.00001 0.00001 -2.23646 D15 -0.16933 0.00000 0.00000 0.00001 0.00001 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 0.00000 -0.00000 0.00000 0.00000 -0.00462 D21 3.13134 -0.00000 -0.00000 0.00000 -0.00000 3.13134 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 0.00000 0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 -0.00000 0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 -0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 0.00000 -0.00000 0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 -0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D59 1.04740 0.00000 0.00000 -0.00000 0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 0.00000 -3.11334 D61 1.07044 0.00000 0.00000 -0.00000 0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 -0.00001 -0.00000 -0.00001 1.84483 D64 -1.29073 -0.00000 -0.00001 -0.00000 -0.00001 -1.29074 D65 -2.27491 -0.00000 -0.00001 -0.00000 -0.00001 -2.27492 D66 0.87271 0.00000 -0.00001 -0.00000 -0.00001 0.87270 D67 -0.18637 -0.00000 -0.00001 -0.00000 -0.00001 -0.18638 D68 2.96125 0.00000 -0.00001 -0.00000 -0.00001 2.96124 D69 0.00562 -0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 -0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 -0.00000 0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 0.00000 -0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D88 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.06997 -0.00000 -0.00004 0.00000 -0.00004 -3.07001 D90 0.07133 -0.00000 -0.00004 0.00000 -0.00004 0.07129 D91 0.07362 -0.00000 -0.00004 0.00000 -0.00004 0.07358 D92 -3.06827 -0.00000 -0.00004 0.00000 -0.00004 -3.06831 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 0.00000 -0.00000 0.00740 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13389 0.00000 -0.00000 0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 -0.00000 0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.279841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564428 2.599784 2 9 0 -3.557545 -0.955191 1.729970 3 9 0 -6.923251 -0.957188 -1.512647 4 8 0 -0.782794 0.323011 -1.210284 5 7 0 -2.190476 1.985944 0.815533 6 7 0 1.565188 -1.041341 0.233712 7 7 0 -1.982638 2.729249 -0.292328 8 7 0 -3.806294 3.454638 0.810984 9 7 0 8.666998 0.761044 -1.745559 10 6 0 -1.503977 -0.181571 -0.113328 11 6 0 -0.863019 -1.542982 0.272758 12 6 0 -1.380919 0.814008 1.059675 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774503 -2.470718 -0.935629 15 6 0 0.493436 -1.360963 0.887053 16 6 0 -3.929607 -0.773103 0.443008 17 6 0 -3.407205 -0.213350 -1.795956 18 6 0 2.658349 -0.932581 1.061964 19 6 0 -5.260547 -0.969037 0.133872 20 6 0 -4.733947 -0.399457 -2.159454 21 6 0 -3.286277 2.421630 1.449534 22 6 0 2.399023 -1.179758 2.382817 23 6 0 -5.637142 -0.774507 -1.182861 24 6 0 3.955751 -0.572924 0.480572 25 6 0 -2.976682 3.597026 -0.247161 26 6 0 5.120969 -0.528746 1.253746 27 6 0 4.036973 -0.265413 -0.881508 28 6 0 6.333029 -0.185329 0.687624 29 6 0 5.244335 0.078625 -1.459326 30 6 0 6.401070 0.120848 -0.675772 31 6 0 7.651083 0.474199 -1.265738 32 1 0 -1.516353 -1.984668 1.025805 33 1 0 -0.338588 1.115788 1.145178 34 1 0 -1.705202 0.377046 1.998917 35 1 0 -0.101485 -2.047692 -1.677012 36 1 0 -1.756170 -2.607091 -1.386147 37 1 0 -0.393833 -3.444391 -0.632683 38 1 0 -1.026780 1.259135 -1.300731 39 1 0 -2.679449 0.074514 -2.539657 40 1 0 -5.971760 -1.258711 0.891671 41 1 0 -5.066915 -0.258376 -3.176680 42 1 0 -3.653716 1.967991 2.354729 43 1 0 3.073735 -1.158480 3.221086 44 1 0 -3.098685 4.356354 -1.001213 45 1 0 5.086051 -0.768905 2.306769 46 1 0 3.137216 -0.299659 -1.477139 47 1 0 7.227852 -0.154866 1.291972 48 1 0 5.298183 0.315276 -2.512070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433324 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518676 4.240064 6.279773 0.000000 5 N 4.941230 3.369770 6.040001 2.975038 0.000000 6 N 2.557699 5.337472 8.666629 3.075647 4.858805 7 N 5.852291 4.488331 6.284000 2.841170 1.350205 8 N 7.008615 4.511430 5.880382 4.799392 2.183564 9 N 9.328493 12.824360 15.686377 9.475070 11.222491 10 C 3.786669 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344859 2.384907 3.809208 12 C 3.543402 2.883932 6.361716 2.398239 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822549 14 C 3.954061 4.140962 6.358524 2.807210 4.993334 15 C 1.743271 4.157597 7.805693 2.977139 4.290721 16 C 5.210166 1.351983 3.580555 3.719849 3.282636 17 C 6.197012 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251727 9.921507 4.310579 5.664771 19 C 6.520917 2.334081 2.340032 4.850404 4.315312 20 C 7.351538 4.101266 2.349995 4.127286 4.583659 21 C 5.785907 3.399286 5.780875 4.212631 1.338865 22 C 1.710317 5.996444 10.105888 5.029180 5.791507 23 C 7.462302 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626056 11.066764 5.110333 6.666041 25 C 6.972040 4.996912 6.157738 4.057083 2.083992 26 C 4.692397 8.702025 12.365263 6.453785 7.744218 27 C 4.963131 8.060541 11.000155 4.866671 6.835911 28 C 6.063433 9.975100 13.459789 7.382100 8.796642 29 C 6.277311 9.418784 12.211712 6.037221 8.005577 30 C 6.748423 10.301431 13.394031 7.206558 8.917244 31 C 8.171207 11.689772 14.646538 8.435415 10.172185 32 H 2.788453 2.392099 6.060858 3.295996 4.032917 33 H 3.236867 3.872030 7.397232 2.524681 2.072516 34 H 3.184688 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974478 6.910334 2.510428 5.181398 36 H 4.820706 3.960292 5.425580 3.092554 5.111946 37 H 3.909469 4.667689 7.042287 3.831218 5.900321 38 H 5.131451 4.526937 6.302807 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892296 40 H 6.938945 2.573578 2.603267 5.817683 4.983141 41 H 8.298889 5.180633 2.589078 4.749571 5.408202 42 H 5.648167 2.990746 5.848344 4.863894 2.123798 43 H 2.442510 6.799899 11.062933 6.058438 6.586805 44 H 7.925270 5.990194 6.566781 4.655633 3.121579 45 H 4.421379 8.664822 12.603441 6.928584 7.922172 46 H 4.892388 7.452187 10.081994 3.978116 6.234150 47 H 6.760358 10.823916 14.448645 8.405957 9.670314 48 H 7.097904 9.901157 12.328077 6.218761 8.363258 6 7 8 9 10 6 N 0.000000 7 N 5.203953 0.000000 8 N 7.028506 2.251491 0.000000 9 N 7.589586 10.927051 13.014391 0.000000 10 C 3.206153 2.955339 4.401936 10.344149 0.000000 11 C 2.479790 4.452507 5.824840 10.010163 1.553489 12 C 3.578279 2.420356 3.594054 10.432295 1.543457 13 C 4.636126 3.281045 4.147210 11.760323 1.526419 14 C 2.980710 5.377088 6.881298 10.012103 2.539390 15 C 1.295247 4.924602 6.456275 8.845376 2.526140 16 C 5.505319 4.074049 4.245516 12.877030 2.557949 17 C 5.434135 3.598497 4.517693 12.113561 2.540576 18 C 1.375802 6.064805 7.816796 6.845028 4.389793 19 C 6.826848 4.960207 4.705554 14.159871 3.846171 20 C 6.768926 4.565595 4.953594 13.457466 3.829727 21 C 6.083346 2.197314 1.321087 12.483867 3.520765 22 C 2.309349 6.452572 7.902800 7.752271 4.739254 23 C 7.345164 5.140501 5.021264 14.397325 4.310281 24 C 2.448498 6.838580 8.750987 5.378753 5.505860 25 C 6.509552 1.320303 1.352110 12.077386 4.057655 26 C 3.734541 7.966561 9.785674 4.820136 6.773428 27 C 2.820550 6.749137 8.844216 4.820511 5.594574 28 C 4.865295 8.865967 10.773600 3.501916 7.877829 29 C 4.202003 7.785681 9.922987 3.501749 6.886155 30 C 5.056046 8.788478 10.840429 2.586257 7.930799 31 C 6.448514 9.941899 12.019455 1.159565 9.250579 32 H 3.318610 4.916900 5.905593 10.905046 2.132824 33 H 3.018002 2.715249 4.196057 9.464818 2.150606 34 H 3.977841 3.295395 3.911182 11.034088 2.194111 35 H 2.727894 5.317447 7.084587 9.207605 2.809715 36 H 4.013345 5.451995 6.765720 10.959742 2.750785 37 H 3.219170 6.383883 7.831070 10.051012 3.485418 38 H 3.790119 2.022814 4.123746 9.716753 1.926986 39 H 5.191691 3.547345 4.890994 11.394902 2.708207 40 H 7.568735 5.763573 5.187621 15.010917 4.704396 41 H 7.498574 5.172829 5.592594 13.845855 4.699421 42 H 6.386842 3.221634 2.148615 13.041053 3.915776 43 H 3.348707 7.281855 8.626950 7.722482 5.747009 44 H 7.239604 2.096557 2.144263 12.325242 4.891237 45 H 4.094906 8.304140 9.957384 5.620079 7.044877 46 H 2.438929 6.065555 8.218430 5.636988 4.838862 47 H 5.828509 9.780657 11.619478 3.483766 8.844231 48 H 4.828559 7.985291 10.187728 3.483556 7.229813 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838908 4.483979 17 C 3.538415 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400712 5.861057 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712471 4.803966 2.431742 4.633041 6.126274 21 C 4.793237 2.523257 3.432142 5.994421 5.376860 22 C 3.901949 4.473675 6.137170 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155920 6.497112 24 C 4.919832 5.544275 6.993919 5.289853 3.574053 25 C 5.581896 3.464025 3.998324 6.491617 6.157094 26 C 6.148099 6.641927 8.275846 6.581884 4.716047 27 C 5.193692 5.855501 7.017845 5.293071 4.109098 28 C 7.334742 7.787302 9.377831 7.640350 5.960094 29 C 6.552061 7.126019 8.283779 6.557425 5.490806 30 C 7.512325 8.003224 9.385703 7.633648 6.287951 31 C 8.884027 9.332742 10.683532 8.931518 7.696378 32 H 1.090418 2.802156 2.632061 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169269 2.625488 34 H 2.715769 1.085482 2.893254 4.193747 3.015116 35 H 2.153199 4.161218 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756161 3.736625 39 H 3.718251 3.897208 2.125164 3.560890 4.885708 40 H 5.153940 5.039863 3.415770 5.640875 6.466006 41 H 5.587627 5.716930 3.413998 5.323681 6.974750 42 H 4.944646 2.859099 3.758270 6.230446 5.516781 43 H 4.933408 5.329760 7.130531 5.814566 3.485205 44 H 6.436099 4.443669 4.779953 7.212145 7.011176 45 H 6.334653 6.773666 8.533660 6.910528 4.843370 46 H 4.539809 5.299926 6.186283 4.506470 3.702072 47 H 8.272114 8.666234 10.353250 8.623402 6.853539 48 H 7.012047 7.590553 8.540696 6.864725 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743586 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410761 4.182218 6.836631 4.138276 4.804069 22 C 6.631726 7.218613 1.368576 7.985686 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887988 7.715244 1.466499 9.231319 9.083539 25 C 4.525752 4.135587 7.347430 5.119586 4.766206 26 C 9.090101 9.062555 2.502870 10.451021 10.430053 27 C 8.091878 7.500314 2.474429 9.379231 8.864544 28 C 10.282364 10.051921 3.768525 11.633221 11.429333 29 C 9.407738 8.663009 3.750569 10.676537 10.014233 30 C 10.429464 9.877690 4.258802 11.740387 11.245472 31 C 11.772339 11.092322 5.685474 13.067212 12.447930 32 H 2.762487 3.830825 4.305385 3.980708 4.797049 33 H 4.117811 4.453458 3.631030 5.440121 5.704010 34 H 2.948164 4.200767 4.651192 4.234478 5.202720 35 H 4.557804 3.782426 4.045014 5.573035 4.940560 36 H 3.381294 2.936641 5.318384 4.156241 3.786662 37 H 4.560108 4.568724 4.300794 5.513609 5.517176 38 H 3.949307 2.842514 4.895520 4.994759 4.151074 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353266 4.695445 7.065885 4.017492 5.210523 43 H 7.544073 8.250247 2.210291 8.889715 9.512425 44 H 5.393287 4.648548 8.085356 5.858486 5.160750 45 H 9.206286 9.448618 2.733142 10.574196 10.794257 46 H 7.338331 6.552750 2.660253 8.577053 7.901311 47 H 11.206778 11.074438 4.640916 12.568381 12.452181 48 H 9.750342 8.750774 4.615147 10.960714 10.063738 21 22 23 24 25 21 C 0.000000 22 C 6.794384 0.000000 23 C 4.761445 8.801036 0.000000 24 C 7.896404 2.531834 9.738133 0.000000 25 C 2.087146 7.657196 5.202296 8.122604 0.000000 26 C 8.912061 3.017881 11.033331 1.399100 9.211224 27 C 8.141496 3.764934 9.692187 1.398722 8.031948 28 C 9.995388 4.397609 12.129750 2.417550 10.092113 29 C 9.312491 4.943824 10.918370 2.418300 9.024057 30 C 10.181121 5.202204 12.082109 2.792497 10.010482 31 C 11.436391 6.605427 13.347025 4.219188 11.123800 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780978 6.088320 4.662059 3.880037 34 H 2.642336 4.406323 5.187478 5.937525 4.126717 35 H 6.316093 4.846448 5.701639 4.826103 6.494157 36 H 5.972466 5.788610 4.296700 6.344172 6.424797 37 H 6.863822 4.692745 5.909590 5.329497 7.510078 38 H 3.744420 5.590425 5.040340 5.599561 3.221469 39 H 4.668067 7.182955 3.362987 7.318937 4.213310 40 H 4.589982 8.502927 2.156410 9.959658 5.817698 41 H 5.635154 9.353993 2.137023 9.740787 5.274020 42 H 1.077115 6.822372 4.895897 8.238488 3.143558 43 H 7.510349 1.076282 9.768396 2.937898 8.441038 44 H 3.128021 8.504410 5.727347 8.732613 1.077061 45 H 9.000568 2.719320 11.276720 2.156613 9.517960 46 H 7.565189 4.027253 8.792123 2.139464 7.353689 47 H 10.826360 5.055486 13.115519 3.397027 10.980808 48 H 9.686279 5.882191 11.069587 3.398077 9.185483 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060073 7.492661 8.367446 33 H 5.702898 5.016045 6.812689 6.247254 7.051862 34 H 6.926207 6.456174 8.163879 7.768177 8.539980 35 H 6.178232 4.575606 7.103721 5.757291 6.927356 36 H 7.653991 6.268861 8.694860 7.498367 8.630576 37 H 6.517103 5.458924 7.590478 6.699547 7.673558 38 H 6.893234 5.304864 7.759305 6.383231 7.540506 39 H 8.694846 6.926423 9.576410 7.997093 9.269954 40 H 11.122615 10.213009 12.353202 11.537610 12.547788 41 H 11.112819 9.388751 12.037313 10.458717 11.743639 42 H 9.189176 8.637593 10.351381 9.863672 10.662767 43 H 2.908291 4.307746 4.241279 5.305487 5.281415 44 H 9.824039 8.502510 10.603597 9.386949 10.406285 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370126 3.318766 0.000000 34 H 9.909969 2.561309 1.772637 0.000000 35 H 8.162805 3.051400 4.246007 4.686546 0.000000 36 H 9.899761 2.502486 4.719849 4.512907 1.770738 37 H 8.970886 2.478189 4.894800 4.821658 1.768292 38 H 8.713361 4.021779 2.544921 3.482242 3.454397 39 H 10.416455 4.278498 4.487972 4.651810 3.448741 40 H 13.901052 4.516155 6.118426 4.701617 6.456064 41 H 12.881609 5.766060 6.551630 6.204166 5.486908 42 H 11.964016 4.685923 3.630335 2.540554 6.708128 43 H 6.614329 5.154683 4.596264 5.166215 5.904581 44 H 11.432350 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834522 5.859016 6.894135 6.664558 46 H 4.584599 5.546142 4.578345 5.999159 3.685749 47 H 2.667719 8.937570 7.673795 8.976757 8.131226 48 H 2.667347 8.015248 6.766792 8.330680 5.952928 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935354 4.792709 0.000000 39 H 3.061705 4.609043 2.381089 0.000000 40 H 4.977729 6.181757 5.966490 4.938706 0.000000 41 H 4.436610 6.201637 4.705818 2.493313 4.286128 42 H 6.206949 6.988944 4.556935 5.337552 4.233848 43 H 6.830304 5.665770 6.565509 8.234414 9.341156 44 H 7.102119 8.264603 3.738352 4.569106 6.585327 45 H 7.989527 6.769618 7.381984 9.192508 11.158745 46 H 5.410891 4.803202 4.449698 5.924740 9.460681 47 H 9.690118 8.521465 8.767009 10.624906 13.251735 48 H 7.718279 7.075750 6.508715 7.981313 11.877479 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392872 7.468868 0.000000 44 H 5.468302 4.156283 9.291931 0.000000 45 H 11.550393 9.158407 2.244361 10.207885 0.000000 46 H 8.378419 8.120480 4.776497 7.796885 4.282069 47 H 13.082083 11.137527 4.688861 11.499877 2.448300 48 H 10.402214 10.322485 6.323702 9.440360 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900742 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066778494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668616470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2695 1877. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3028. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3145 2894. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000634 -0.000003274 -0.000001981 2 9 0.000000394 -0.000003337 -0.000000864 3 9 0.000000120 0.000000009 -0.000000522 4 8 -0.000000225 0.000001380 0.000000626 5 7 -0.000000501 -0.000001801 0.000003036 6 7 0.000000302 0.000000111 -0.000001356 7 7 -0.000000817 -0.000000170 0.000003878 8 7 -0.000000891 -0.000002243 0.000005011 9 7 -0.000000335 0.000004848 0.000000336 10 6 0.000000029 -0.000000288 -0.000000001 11 6 0.000000437 -0.000000620 -0.000001821 12 6 -0.000000166 -0.000001820 0.000001332 13 6 0.000000026 -0.000000208 -0.000000105 14 6 0.000000604 0.000001006 -0.000003088 15 6 0.000000496 -0.000001013 -0.000001779 16 6 0.000000241 -0.000001739 -0.000000480 17 6 -0.000000138 0.000001402 0.000000122 18 6 0.000000293 -0.000000635 -0.000001398 19 6 0.000000285 -0.000001699 -0.000000681 20 6 -0.000000100 0.000001504 0.000000017 21 6 -0.000000654 -0.000002817 0.000003654 22 6 0.000000543 -0.000002494 -0.000001667 23 6 0.000000067 -0.000000059 -0.000000411 24 6 0.000000169 0.000000491 -0.000000985 25 6 -0.000001179 -0.000000475 0.000005259 26 6 0.000000260 -0.000000202 -0.000001037 27 6 -0.000000001 0.000002358 -0.000000611 28 6 0.000000104 0.000000924 -0.000000789 29 6 -0.000000104 0.000003467 -0.000000158 30 6 -0.000000036 0.000002770 -0.000000335 31 6 -0.000000537 0.000003819 0.000000205 32 1 0.000000630 -0.000001809 -0.000002377 33 1 -0.000000242 -0.000001624 0.000001645 34 1 0.000000035 -0.000003170 0.000000789 35 1 0.000000420 0.000002204 -0.000002592 36 1 0.000000598 0.000001334 -0.000003185 37 1 0.000000910 0.000000726 -0.000004423 38 1 -0.000000511 0.000001429 0.000001911 39 1 -0.000000270 0.000002602 0.000000470 40 1 0.000000412 -0.000002918 -0.000001010 41 1 -0.000000239 0.000002760 0.000000240 42 1 -0.000000375 -0.000004203 0.000003077 43 1 0.000000602 -0.000003408 -0.000001671 44 1 -0.000001364 0.000000412 0.000006219 45 1 0.000000398 -0.000001626 -0.000001337 46 1 -0.000000078 0.000002875 -0.000000542 47 1 0.000000113 0.000000348 -0.000000718 48 1 -0.000000361 0.000004874 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000025 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 43 DE= 6.37D-12 DEPred=-1.28D-11 R=-4.97D-01 Trust test=-4.97D-01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00087 0.00245 0.00346 0.00369 0.00626 Eigenvalues --- 0.00821 0.00994 0.01279 0.01419 0.01608 Eigenvalues --- 0.01716 0.01865 0.01922 0.02114 0.02122 Eigenvalues --- 0.02180 0.02187 0.02205 0.02224 0.02231 Eigenvalues --- 0.02235 0.02242 0.02256 0.02268 0.02285 Eigenvalues --- 0.02296 0.02316 0.02320 0.02333 0.02492 Eigenvalues --- 0.02538 0.02593 0.03143 0.03249 0.04029 Eigenvalues --- 0.04897 0.05007 0.05160 0.05258 0.05574 Eigenvalues --- 0.05672 0.05747 0.06037 0.06398 0.06437 Eigenvalues --- 0.07515 0.08188 0.08628 0.09356 0.12615 Eigenvalues --- 0.14846 0.15329 0.15585 0.15980 0.15982 Eigenvalues --- 0.15992 0.16001 0.16002 0.16003 0.16010 Eigenvalues --- 0.16020 0.16045 0.16073 0.16574 0.17113 Eigenvalues --- 0.17952 0.19583 0.20531 0.21910 0.22180 Eigenvalues --- 0.22642 0.22861 0.23126 0.23939 0.24057 Eigenvalues --- 0.24269 0.24446 0.24730 0.24979 0.25078 Eigenvalues --- 0.25249 0.25859 0.26073 0.26996 0.27826 Eigenvalues --- 0.28468 0.29452 0.29774 0.30164 0.31689 Eigenvalues --- 0.32631 0.33268 0.34123 0.34649 0.34973 Eigenvalues --- 0.34989 0.35040 0.35303 0.35378 0.35851 Eigenvalues --- 0.35933 0.35944 0.35980 0.36024 0.36059 Eigenvalues --- 0.36150 0.36302 0.36453 0.36511 0.36833 Eigenvalues --- 0.37568 0.41524 0.41829 0.42377 0.42955 Eigenvalues --- 0.43513 0.44968 0.45519 0.46280 0.46875 Eigenvalues --- 0.47145 0.47399 0.47978 0.48147 0.48270 Eigenvalues --- 0.48534 0.49768 0.50059 0.51495 0.52462 Eigenvalues --- 0.53520 0.53786 0.55752 0.57446 0.61394 Eigenvalues --- 0.65777 0.66671 1.28607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-8.81347156D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57613 0.42387 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 -0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 0.00000 -0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26841 0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 -0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 -0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 -0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 0.00000 2.11347 A50 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 -0.00000 0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 -0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 -0.00000 0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 -0.00000 0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 0.00000 -0.00000 0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 -0.00000 0.00000 -0.00000 -2.23646 D15 -0.16932 0.00000 -0.00000 0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 -0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 -0.00000 0.00000 0.13198 D20 -0.00462 0.00000 -0.00000 0.00000 0.00000 -0.00462 D21 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 -0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 -0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 -0.00000 0.00000 0.00000 -2.95882 D38 -0.90941 0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 0.00000 1.26332 D48 -3.04000 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D59 1.04740 -0.00000 -0.00000 0.00000 0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 -0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 0.00000 0.00000 -1.02362 D63 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 D64 -1.29074 0.00000 0.00000 0.00000 0.00000 -1.29073 D65 -2.27492 0.00000 0.00000 0.00000 0.00000 -2.27492 D66 0.87270 0.00000 0.00000 0.00000 0.00000 0.87271 D67 -0.18638 0.00000 0.00000 0.00000 0.00000 -0.18637 D68 2.96124 0.00000 0.00000 0.00000 0.00000 2.96125 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D74 0.00755 0.00000 -0.00000 0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 -0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13991 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07001 0.00000 0.00002 0.00000 0.00002 -3.06999 D90 0.07129 0.00000 0.00002 0.00000 0.00002 0.07130 D91 0.07358 0.00000 0.00002 0.00000 0.00002 0.07360 D92 -3.06831 0.00000 0.00002 0.00000 0.00002 -3.06829 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13457 0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.752267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746711 -1.564433 2.599787 2 9 0 -3.557545 -0.955183 1.729973 3 9 0 -6.923252 -0.957187 -1.512644 4 8 0 -0.782793 0.323005 -1.210287 5 7 0 -2.190471 1.985945 0.815527 6 7 0 1.565187 -1.041342 0.233715 7 7 0 -1.982632 2.729246 -0.292336 8 7 0 -3.806288 3.454641 0.810974 9 7 0 8.666991 0.761060 -1.745558 10 6 0 -1.503976 -0.181574 -0.113329 11 6 0 -0.863020 -1.542984 0.272761 12 6 0 -1.380915 0.814009 1.059672 13 6 0 -2.968596 -0.394087 -0.487066 14 6 0 -0.774505 -2.470724 -0.935623 15 6 0 0.493435 -1.360965 0.887056 16 6 0 -3.929607 -0.773100 0.443010 17 6 0 -3.407204 -0.213356 -1.795957 18 6 0 2.658349 -0.932584 1.061966 19 6 0 -5.260547 -0.969032 0.133875 20 6 0 -4.733946 -0.399462 -2.159454 21 6 0 -3.286272 2.421634 1.449527 22 6 0 2.399024 -1.179763 2.382819 23 6 0 -5.637142 -0.774507 -1.182858 24 6 0 3.955749 -0.572924 0.480574 25 6 0 -2.976675 3.597025 -0.247172 26 6 0 5.120971 -0.528768 1.253742 27 6 0 4.036966 -0.265389 -0.881501 28 6 0 6.333030 -0.185347 0.687620 29 6 0 5.244327 0.078653 -1.459320 30 6 0 6.401066 0.120855 -0.675771 31 6 0 7.651078 0.474211 -1.265737 32 1 0 -1.516355 -1.984667 1.025809 33 1 0 -0.338585 1.115787 1.145173 34 1 0 -1.705200 0.377050 1.998915 35 1 0 -0.101486 -2.047701 -1.677007 36 1 0 -1.756172 -2.607097 -1.386142 37 1 0 -0.393837 -3.444396 -0.632674 38 1 0 -1.026777 1.259128 -1.300736 39 1 0 -2.679448 0.074504 -2.539659 40 1 0 -5.971761 -1.258702 0.891676 41 1 0 -5.066915 -0.258385 -3.176680 42 1 0 -3.653711 1.967998 2.354722 43 1 0 3.073736 -1.158485 3.221088 44 1 0 -3.098678 4.356351 -1.001227 45 1 0 5.086058 -0.768947 2.306761 46 1 0 3.137204 -0.299619 -1.477128 47 1 0 7.227857 -0.154899 1.291963 48 1 0 5.298170 0.315323 -2.512059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433326 0.000000 3 F 8.724056 4.673601 0.000000 4 O 4.518679 4.240063 6.279773 0.000000 5 N 4.941235 3.369768 6.040002 2.975038 0.000000 6 N 2.557699 5.337471 8.666628 3.075645 4.858800 7 N 5.852296 4.488330 6.284000 2.841170 1.350205 8 N 7.008620 4.511428 5.880382 4.799392 2.183564 9 N 9.328493 12.824355 15.686373 9.475063 11.222477 10 C 3.786672 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543407 2.883931 6.361716 2.398239 1.445137 13 C 4.970098 2.361557 4.124099 2.411432 2.822549 14 C 3.954059 4.140963 6.358525 2.807210 4.993334 15 C 1.743271 4.157597 7.805693 2.977139 4.290720 16 C 5.210167 1.351983 3.580555 3.719849 3.282635 17 C 6.197014 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251726 9.921506 4.310578 5.664768 19 C 6.520918 2.334081 2.340032 4.850404 4.315311 20 C 7.351539 4.101266 2.349995 4.127286 4.583660 21 C 5.785912 3.399284 5.780874 4.212631 1.338865 22 C 1.710317 5.996445 10.105889 5.029182 5.791509 23 C 7.462303 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626054 11.066763 5.110330 6.666035 25 C 6.972046 4.996910 6.157737 4.057083 2.083992 26 C 4.692398 8.702027 12.365264 6.453788 7.744224 27 C 4.963130 8.060534 11.000149 4.866660 6.835889 28 C 6.063434 9.975100 13.459789 7.382100 8.796644 29 C 6.277311 9.418776 12.211706 6.037209 8.005555 30 C 6.748423 10.301427 13.394028 7.206552 8.917233 31 C 8.171207 11.689767 14.646533 8.435408 10.172172 32 H 2.788453 2.392100 6.060857 3.295996 4.032917 33 H 3.236873 3.872029 7.397233 2.524681 2.072517 34 H 3.184692 2.297468 6.429564 3.339570 2.055345 35 H 4.386792 4.974480 6.910335 2.510428 5.181398 36 H 4.820705 3.960295 5.425580 3.092553 5.111946 37 H 3.909465 4.667690 7.042288 3.831218 5.900321 38 H 5.131455 4.526936 6.302806 0.971615 2.522105 39 H 6.390507 4.478958 4.486537 2.329439 3.892297 40 H 6.938946 2.573578 2.603267 5.817682 4.983140 41 H 8.298890 5.180634 2.589078 4.749570 5.408203 42 H 5.648171 2.990744 5.848344 4.863894 2.123798 43 H 2.442510 6.799900 11.062933 6.058440 6.586808 44 H 7.925275 5.990192 6.566780 4.655632 3.121579 45 H 4.421379 8.664827 12.603444 6.928592 7.922189 46 H 4.892387 7.452176 10.081986 3.978095 6.234116 47 H 6.760359 10.823919 14.448646 8.405960 9.670322 48 H 7.097904 9.901147 12.328068 6.218744 8.363226 6 7 8 9 10 6 N 0.000000 7 N 5.203949 0.000000 8 N 7.028502 2.251491 0.000000 9 N 7.589585 10.927035 13.014374 0.000000 10 C 3.206150 2.955339 4.401935 10.344143 0.000000 11 C 2.479790 4.452507 5.824840 10.010162 1.553489 12 C 3.578275 2.420356 3.594054 10.432284 1.543457 13 C 4.636125 3.281045 4.147209 11.760317 1.526419 14 C 2.980711 5.377088 6.881298 10.012106 2.539391 15 C 1.295247 4.924602 6.456274 8.845375 2.526140 16 C 5.505317 4.074049 4.245515 12.877024 2.557949 17 C 5.434133 3.598498 4.517693 12.113555 2.540576 18 C 1.375802 6.064803 7.816794 6.845028 4.389792 19 C 6.826847 4.960207 4.705552 14.159866 3.846171 20 C 6.768925 4.565596 4.953594 13.457460 3.829727 21 C 6.083342 2.197314 1.321087 12.483852 3.520765 22 C 2.309349 6.452574 7.902803 7.752271 4.739255 23 C 7.345163 5.140502 5.021263 14.397320 4.310281 24 C 2.448498 6.838574 8.750981 5.378752 5.505858 25 C 6.509548 1.320303 1.352110 12.077368 4.057655 26 C 3.734540 7.966567 9.785681 4.820136 6.773430 27 C 2.820550 6.749112 8.844192 4.820511 5.594564 28 C 4.865294 8.865969 10.773602 3.501916 7.877829 29 C 4.202003 7.785655 9.922961 3.501748 6.886145 30 C 5.056045 8.788465 10.840416 2.586257 7.930794 31 C 6.448513 9.941884 12.019439 1.159565 9.250573 32 H 3.318611 4.916900 5.905593 10.905046 2.132824 33 H 3.017997 2.715249 4.196057 9.464806 2.150606 34 H 3.977838 3.295395 3.911182 11.034078 2.194111 35 H 2.727895 5.317447 7.084587 9.207606 2.809715 36 H 4.013346 5.451995 6.765720 10.959744 2.750785 37 H 3.219173 6.383883 7.831070 10.051018 3.485418 38 H 3.790116 2.022814 4.123745 9.716742 1.926986 39 H 5.191690 3.547347 4.890995 11.394895 2.708207 40 H 7.568734 5.763572 5.187618 15.010912 4.704396 41 H 7.498573 5.172831 5.592595 13.845850 4.699421 42 H 6.386838 3.221634 2.148615 13.041039 3.915776 43 H 3.348707 7.281858 8.626953 7.722482 5.747011 44 H 7.239600 2.096557 2.144263 12.325222 4.891237 45 H 4.094905 8.304158 9.957403 5.620080 7.044883 46 H 2.438929 6.065516 8.218392 5.636988 4.838846 47 H 5.828508 9.780666 11.619488 3.483766 8.844234 48 H 4.828559 7.985254 10.187690 3.483555 7.229800 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876369 3.848211 2.482215 0.000000 16 C 3.166333 3.065129 1.390048 3.838910 4.483979 17 C 3.538414 3.649101 1.392205 3.573093 4.871401 18 C 3.659982 4.400710 5.861057 4.259192 2.213810 19 C 4.436999 4.368968 2.443189 4.850101 5.816288 20 C 4.712471 4.803967 2.431742 4.633041 6.126274 21 C 4.793237 2.523257 3.432141 5.994420 5.376859 22 C 3.901949 4.473677 6.137171 4.769687 2.429282 23 C 5.049913 5.066339 2.783879 5.155921 6.497111 24 C 4.919831 5.544270 6.993916 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148098 6.641931 8.275848 6.581880 4.716047 27 C 5.193691 5.855484 7.017837 5.293078 4.109098 28 C 7.334741 7.787303 9.377831 7.640348 5.960094 29 C 6.552060 7.126002 8.283771 6.557432 5.490806 30 C 7.512325 8.003215 9.385699 7.633650 6.287950 31 C 8.884026 9.332732 10.683527 8.931520 7.696378 32 H 1.090418 2.802156 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015115 35 H 2.153199 4.161218 3.517203 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756161 3.736625 39 H 3.718250 3.897209 2.125164 3.560888 4.885707 40 H 5.153940 5.039862 3.415770 5.640877 6.466007 41 H 5.587626 5.716931 3.413998 5.323680 6.974749 42 H 4.944645 2.859099 3.758269 6.230446 5.516780 43 H 4.933408 5.329763 7.130532 5.814565 3.485205 44 H 6.436098 4.443669 4.779952 7.212145 7.011176 45 H 6.334652 6.773678 8.533665 6.910520 4.843369 46 H 4.539809 5.299899 6.186271 4.506483 3.702072 47 H 8.272113 8.666240 10.353252 8.623397 6.853538 48 H 7.012046 7.590529 8.540684 6.864735 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743585 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410759 4.182219 6.836629 4.138275 4.804069 22 C 6.631727 7.218614 1.368576 7.985686 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715242 1.466499 9.231318 9.083537 25 C 4.525750 4.135588 7.347428 5.119584 4.766207 26 C 9.090102 9.062556 2.502870 10.451022 10.430054 27 C 8.091871 7.500307 2.474429 9.379224 8.864538 28 C 10.282364 10.051920 3.768525 11.633221 11.429332 29 C 9.407731 8.663001 3.750568 10.676530 10.014225 30 C 10.429460 9.877686 4.258802 11.740384 11.245468 31 C 11.772334 11.092316 5.685474 13.067208 12.447926 32 H 2.762488 3.830825 4.305385 3.980708 4.797048 33 H 4.117811 4.453458 3.631027 5.440120 5.704011 34 H 2.948164 4.200767 4.651190 4.234478 5.202721 35 H 4.557806 3.782426 4.045014 5.573037 4.940561 36 H 3.381296 2.936640 5.318384 4.156243 3.786662 37 H 4.560109 4.568723 4.300795 5.513610 5.517176 38 H 3.949306 2.842514 4.895519 4.994759 4.151074 39 H 3.343298 1.079623 6.517515 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353264 4.695445 7.065882 4.017491 5.210524 43 H 7.544074 8.250248 2.210291 8.889716 9.512426 44 H 5.393285 4.648549 8.085354 5.858485 5.160751 45 H 9.206291 9.448623 2.733142 10.574200 10.794261 46 H 7.338320 6.552738 2.660253 8.577044 7.901301 47 H 11.206780 11.074439 4.640916 12.568382 12.452182 48 H 9.750332 8.750763 4.615147 10.960705 10.063728 21 22 23 24 25 21 C 0.000000 22 C 6.794386 0.000000 23 C 4.761445 8.801037 0.000000 24 C 7.896399 2.531834 9.738131 0.000000 25 C 2.087146 7.657199 5.202295 8.122598 0.000000 26 C 8.912067 3.017882 11.033332 1.399100 9.211231 27 C 8.141474 3.764933 9.692181 1.398722 8.031922 28 C 9.995390 4.397610 12.129749 2.417550 10.092115 29 C 9.312468 4.943823 10.918364 2.418300 9.024030 30 C 10.181109 5.202204 12.082105 2.792497 10.010469 31 C 11.436377 6.605427 13.347020 4.219188 11.123784 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780981 6.088321 4.662053 3.880037 34 H 2.642336 4.406324 5.187478 5.937520 4.126717 35 H 6.316093 4.846447 5.701640 4.826103 6.494156 36 H 5.972466 5.788609 4.296701 6.344173 6.424796 37 H 6.863822 4.692743 5.909591 5.329500 7.510078 38 H 3.744420 5.590427 5.040340 5.599558 3.221469 39 H 4.668068 7.182955 3.362987 7.318935 4.213311 40 H 4.589980 8.502927 2.156410 9.959656 5.817696 41 H 5.635155 9.353994 2.137023 9.740786 5.274021 42 H 1.077115 6.822374 4.895897 8.238483 3.143558 43 H 7.510351 1.076282 9.768396 2.937898 8.441041 44 H 3.128021 8.504413 5.727346 8.732607 1.077061 45 H 9.000586 2.719321 11.276723 2.156613 9.517980 46 H 7.565155 4.027251 8.792114 2.139464 7.353649 47 H 10.826369 5.055487 13.115520 3.397027 10.980818 48 H 9.686246 5.882190 11.069578 3.398077 9.185442 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798948 6.118261 8.060073 7.492661 8.367446 33 H 5.702903 5.016024 6.812690 6.247234 7.051852 34 H 6.926211 6.456159 8.163879 7.768162 8.539972 35 H 6.178228 4.575614 7.103718 5.757298 6.927358 36 H 7.653988 6.268867 8.694857 7.498372 8.630578 37 H 6.517098 5.458938 7.590476 6.699560 7.673564 38 H 6.893238 5.304847 7.759306 6.383213 7.540497 39 H 8.694847 6.926415 9.576409 7.997084 9.269950 40 H 11.122617 10.213003 12.353202 11.537604 12.547785 41 H 11.112820 9.388745 12.037313 10.458710 11.743635 42 H 9.189181 8.637573 10.351383 9.863651 10.662756 43 H 2.908293 4.307745 4.241280 5.305487 5.281415 44 H 9.824047 8.502483 10.603600 9.386920 10.406271 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370114 3.318766 0.000000 34 H 9.909960 2.561309 1.772638 0.000000 35 H 8.162807 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719848 4.512907 1.770738 37 H 8.970892 2.478189 4.894800 4.821657 1.768292 38 H 8.713351 4.021779 2.544921 3.482242 3.454397 39 H 10.416449 4.278496 4.487972 4.651811 3.448741 40 H 13.901048 4.516155 6.118425 4.701617 6.456065 41 H 12.881604 5.766059 6.551631 6.204167 5.486908 42 H 11.964003 4.685922 3.630336 2.540554 6.708128 43 H 6.614329 5.154683 4.596267 5.166217 5.904580 44 H 11.432332 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834520 5.859032 6.894146 6.664550 46 H 4.584599 5.546142 4.578313 5.999136 3.685764 47 H 2.667719 8.937569 7.673802 8.976762 8.131221 48 H 2.667346 8.015249 6.766764 8.330659 5.952938 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061703 4.609042 2.381089 0.000000 40 H 4.977732 6.181759 5.966489 4.938706 0.000000 41 H 4.436609 6.201636 4.705818 2.493313 4.286128 42 H 6.206949 6.988943 4.556935 5.337553 4.233846 43 H 6.830303 5.665768 6.565512 8.234415 9.341157 44 H 7.102119 8.264602 3.738351 4.569107 6.585325 45 H 7.989520 6.769605 7.381996 9.192512 11.158749 46 H 5.410902 4.803226 4.449668 5.924727 9.460672 47 H 9.690113 8.521458 8.767015 10.624908 13.251737 48 H 7.718288 7.075770 6.508689 7.981300 11.877471 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392873 7.468871 0.000000 44 H 5.468303 4.156283 9.291934 0.000000 45 H 11.550396 9.158424 2.244365 10.207906 0.000000 46 H 8.378410 8.120449 4.776495 7.796843 4.282069 47 H 13.082084 11.137535 4.688862 11.499888 2.448300 48 H 10.402204 10.322455 6.323701 9.440317 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900739 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4069434811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3671272762 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2386 900. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000687 -0.000003281 -0.000002039 2 9 0.000000415 -0.000003349 -0.000000789 3 9 0.000000127 0.000000010 -0.000000518 4 8 -0.000000245 0.000001373 0.000000644 5 7 -0.000000555 -0.000001674 0.000002961 6 7 0.000000233 0.000000111 -0.000001427 7 7 -0.000000905 -0.000000247 0.000003898 8 7 -0.000001080 -0.000002297 0.000005079 9 7 -0.000000444 0.000004807 0.000000391 10 6 0.000000024 -0.000000283 0.000000019 11 6 0.000000450 -0.000000609 -0.000001847 12 6 -0.000000167 -0.000001833 0.000001341 13 6 0.000000060 -0.000000211 -0.000000134 14 6 0.000000606 0.000001010 -0.000003099 15 6 0.000000438 -0.000001013 -0.000001721 16 6 0.000000226 -0.000001728 -0.000000590 17 6 -0.000000141 0.000001404 0.000000148 18 6 0.000000361 -0.000000665 -0.000001309 19 6 0.000000248 -0.000001708 -0.000000696 20 6 -0.000000100 0.000001502 0.000000039 21 6 -0.000000552 -0.000002868 0.000003718 22 6 0.000000503 -0.000002474 -0.000001624 23 6 0.000000088 -0.000000059 -0.000000406 24 6 0.000000206 0.000000494 -0.000000966 25 6 -0.000000914 -0.000000465 0.000005216 26 6 0.000000239 -0.000000188 -0.000001010 27 6 -0.000000044 0.000002330 -0.000000619 28 6 0.000000061 0.000000900 -0.000000607 29 6 -0.000000220 0.000003443 -0.000000269 30 6 -0.000000147 0.000002739 -0.000000284 31 6 -0.000000151 0.000003933 0.000000017 32 1 0.000000638 -0.000001811 -0.000002378 33 1 -0.000000259 -0.000001625 0.000001650 34 1 0.000000044 -0.000003161 0.000000782 35 1 0.000000410 0.000002196 -0.000002585 36 1 0.000000609 0.000001334 -0.000003181 37 1 0.000000909 0.000000726 -0.000004425 38 1 -0.000000506 0.000001434 0.000001904 39 1 -0.000000281 0.000002602 0.000000478 40 1 0.000000417 -0.000002922 -0.000001010 41 1 -0.000000239 0.000002763 0.000000242 42 1 -0.000000378 -0.000004184 0.000003065 43 1 0.000000594 -0.000003404 -0.000001690 44 1 -0.000001391 0.000000452 0.000006193 45 1 0.000000399 -0.000001598 -0.000001360 46 1 -0.000000074 0.000002858 -0.000000553 47 1 0.000000143 0.000000373 -0.000000716 48 1 -0.000000340 0.000004860 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000022 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 44 DE= 2.27D-11 DEPred=-4.75D-12 R=-4.78D+00 Trust test=-4.78D+00 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00097 0.00229 0.00334 0.00360 0.00620 Eigenvalues --- 0.00823 0.00993 0.01283 0.01413 0.01608 Eigenvalues --- 0.01707 0.01865 0.01922 0.02114 0.02122 Eigenvalues --- 0.02180 0.02187 0.02204 0.02224 0.02232 Eigenvalues --- 0.02235 0.02243 0.02257 0.02268 0.02285 Eigenvalues --- 0.02296 0.02316 0.02320 0.02333 0.02493 Eigenvalues --- 0.02538 0.02595 0.03151 0.03251 0.04037 Eigenvalues --- 0.04892 0.05010 0.05159 0.05261 0.05571 Eigenvalues --- 0.05672 0.05747 0.06021 0.06400 0.06444 Eigenvalues --- 0.07513 0.08206 0.08607 0.09366 0.12582 Eigenvalues --- 0.14863 0.15305 0.15581 0.15968 0.15981 Eigenvalues --- 0.15989 0.16001 0.16001 0.16003 0.16009 Eigenvalues --- 0.16020 0.16044 0.16074 0.16521 0.17112 Eigenvalues --- 0.17985 0.19618 0.20571 0.21908 0.22168 Eigenvalues --- 0.22680 0.22871 0.23095 0.23946 0.24023 Eigenvalues --- 0.24254 0.24484 0.24730 0.24979 0.25076 Eigenvalues --- 0.25247 0.25863 0.26082 0.27056 0.27863 Eigenvalues --- 0.28490 0.29449 0.29882 0.30157 0.31817 Eigenvalues --- 0.32655 0.33238 0.34148 0.34647 0.34972 Eigenvalues --- 0.34990 0.35039 0.35312 0.35373 0.35835 Eigenvalues --- 0.35933 0.35946 0.35985 0.36025 0.36059 Eigenvalues --- 0.36146 0.36313 0.36453 0.36511 0.36831 Eigenvalues --- 0.37531 0.41451 0.41869 0.42344 0.42961 Eigenvalues --- 0.43514 0.44976 0.45588 0.46327 0.46812 Eigenvalues --- 0.47122 0.47400 0.47907 0.48145 0.48282 Eigenvalues --- 0.48527 0.49640 0.50051 0.51505 0.52508 Eigenvalues --- 0.53498 0.53776 0.55758 0.57452 0.61505 Eigenvalues --- 0.65780 0.66725 1.28605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.10359873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.72464668D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005045 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98643 D34 -0.83164 0.00000 0.00000 -0.00000 -0.00000 -0.83165 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95882 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00002 -0.00002 1.84481 D64 -1.29073 -0.00000 0.00000 -0.00002 -0.00002 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00002 -0.00002 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00002 -0.00002 0.87269 D67 -0.18637 -0.00000 0.00000 -0.00002 -0.00002 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00002 -0.00002 2.96123 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13943 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06999 -0.00000 0.00000 -0.00007 -0.00007 -3.07006 D90 0.07130 -0.00000 0.00000 -0.00007 -0.00007 0.07123 D91 0.07360 -0.00000 0.00000 -0.00007 -0.00007 0.07352 D92 -3.06829 -0.00000 0.00000 -0.00007 -0.00007 -3.06837 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000344 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.222051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564416 2.599777 2 9 0 -3.557545 -0.955213 1.729963 3 9 0 -6.923251 -0.957187 -1.512655 4 8 0 -0.782797 0.323029 -1.210278 5 7 0 -2.190487 1.985940 0.815551 6 7 0 1.565192 -1.041338 0.233704 7 7 0 -1.982650 2.729254 -0.292303 8 7 0 -3.806312 3.454627 0.811011 9 7 0 8.667016 0.761006 -1.745561 10 6 0 -1.503979 -0.181565 -0.113327 11 6 0 -0.863016 -1.542976 0.272748 12 6 0 -1.380926 0.814005 1.059685 13 6 0 -2.968598 -0.394081 -0.487068 14 6 0 -0.774498 -2.470703 -0.935646 15 6 0 0.493439 -1.360957 0.887044 16 6 0 -3.929607 -0.773113 0.443002 17 6 0 -3.407207 -0.213332 -1.795956 18 6 0 2.658352 -0.932575 1.061958 19 6 0 -5.260547 -0.969048 0.133865 20 6 0 -4.733948 -0.399440 -2.159455 21 6 0 -3.286292 2.421616 1.449554 22 6 0 2.399022 -1.179745 2.382812 23 6 0 -5.637142 -0.774505 -1.182866 24 6 0 3.955755 -0.572923 0.480568 25 6 0 -2.976697 3.597028 -0.247131 26 6 0 5.120961 -0.528684 1.253756 27 6 0 4.036994 -0.265482 -0.881528 28 6 0 6.333024 -0.185277 0.687635 29 6 0 5.244359 0.078546 -1.459345 30 6 0 6.401082 0.120829 -0.675776 31 6 0 7.651098 0.474169 -1.265741 32 1 0 -1.516348 -1.984671 1.025792 33 1 0 -0.338597 1.115788 1.145191 34 1 0 -1.705209 0.377034 1.998922 35 1 0 -0.101483 -2.047668 -1.677027 36 1 0 -1.756165 -2.607077 -1.386164 37 1 0 -0.393823 -3.444376 -0.632709 38 1 0 -1.026784 1.259153 -1.300716 39 1 0 -2.679452 0.074542 -2.539653 40 1 0 -5.971758 -1.258733 0.891661 41 1 0 -5.066917 -0.258349 -3.176679 42 1 0 -3.653731 1.967969 2.354743 43 1 0 3.073732 -1.158468 3.221082 44 1 0 -3.098702 4.356362 -1.001177 45 1 0 5.086031 -0.768783 2.306793 46 1 0 3.137246 -0.299774 -1.477171 47 1 0 7.227837 -0.154765 1.291996 48 1 0 5.298220 0.315141 -2.512100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433318 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518667 4.240064 6.279773 0.000000 5 N 4.941216 3.369774 6.039999 2.975038 0.000000 6 N 2.557699 5.337475 8.666632 3.075652 4.858816 7 N 5.852276 4.488335 6.283998 2.841170 1.350205 8 N 7.008600 4.511435 5.880377 4.799391 2.183564 9 N 9.328494 12.824373 15.686390 9.475089 11.222528 10 C 3.786662 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344860 2.384906 3.809208 12 C 3.543388 2.883934 6.361715 2.398238 1.445138 13 C 4.970090 2.361557 4.124099 2.411432 2.822548 14 C 3.954066 4.140958 6.358524 2.807210 4.993334 15 C 1.743272 4.157596 7.805694 2.977137 4.290722 16 C 5.210160 1.351983 3.580556 3.719849 3.282637 17 C 6.197008 3.606257 3.605016 2.741939 3.624524 18 C 2.533473 6.251729 9.921509 4.310580 5.664776 19 C 6.520913 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127286 4.583655 21 C 5.785893 3.399291 5.780870 4.212630 1.338865 22 C 1.710317 5.996442 10.105887 5.029175 5.791500 23 C 7.462298 3.583567 1.340227 4.976946 4.846974 24 C 3.971408 7.626061 11.066768 5.110339 6.666055 25 C 6.972025 4.996917 6.157736 4.057083 2.083992 26 C 4.692397 8.702020 12.365261 6.453777 7.744200 27 C 4.963132 8.060560 11.000170 4.866704 6.835971 28 C 6.063433 9.975099 13.459789 7.382097 8.796635 29 C 6.277313 9.418804 12.211729 6.037253 8.005639 30 C 6.748424 10.301441 13.394040 7.206573 8.917273 31 C 8.171208 11.689784 14.646549 8.435432 10.172219 32 H 2.788453 2.392096 6.060860 3.295995 4.032917 33 H 3.236851 3.872031 7.397231 2.524681 2.072516 34 H 3.184675 2.297470 6.429563 3.339570 2.055345 35 H 4.386800 4.974475 6.910331 2.510428 5.181397 36 H 4.820710 3.960286 5.425579 3.092556 5.111946 37 H 3.909479 4.667685 7.042289 3.831217 5.900321 38 H 5.131439 4.526939 6.302808 0.971615 2.522105 39 H 6.390501 4.478958 4.486537 2.329439 3.892291 40 H 6.938941 2.573578 2.603267 5.817683 4.983142 41 H 8.298886 5.180633 2.589078 4.749571 5.408197 42 H 5.648155 2.990751 5.848338 4.863894 2.123798 43 H 2.442509 6.799896 11.062931 6.058432 6.586797 44 H 7.925255 5.990200 6.566779 4.655633 3.121579 45 H 4.421378 8.664807 12.603433 6.928563 7.922122 46 H 4.892391 7.452217 10.082016 3.978173 6.234245 47 H 6.760357 10.823908 14.448641 8.405946 9.670287 48 H 7.097906 9.901185 12.328100 6.218808 8.363347 6 7 8 9 10 6 N 0.000000 7 N 5.203964 0.000000 8 N 7.028517 2.251491 0.000000 9 N 7.589587 10.927092 13.014437 0.000000 10 C 3.206159 2.955339 4.401935 10.344166 0.000000 11 C 2.479791 4.452507 5.824840 10.010166 1.553489 12 C 3.578289 2.420356 3.594054 10.432322 1.543457 13 C 4.636131 3.281044 4.147208 11.760338 1.526419 14 C 2.980706 5.377088 6.881297 10.012097 2.539390 15 C 1.295247 4.924602 6.456276 8.845377 2.526140 16 C 5.505322 4.074051 4.245517 12.877043 2.557949 17 C 5.434139 3.598493 4.517686 12.113576 2.540576 18 C 1.375802 6.064809 7.816802 6.845029 4.389796 19 C 6.826851 4.960208 4.705553 14.159884 3.846171 20 C 6.768930 4.565591 4.953586 13.457480 3.829727 21 C 6.083357 2.197314 1.321087 12.483907 3.520765 22 C 2.309349 6.452563 7.902793 7.752272 4.739250 23 C 7.345167 5.140500 5.021259 14.397338 4.310281 24 C 2.448499 6.838594 8.751003 5.378753 5.505867 25 C 6.509562 1.320303 1.352110 12.077432 4.057655 26 C 3.734543 7.966540 9.785653 4.820136 6.773421 27 C 2.820549 6.749203 8.844284 4.820512 5.594601 28 C 4.865297 8.865958 10.773591 3.501916 7.877828 29 C 4.202003 7.785751 9.923059 3.501749 6.886182 30 C 5.056047 8.788509 10.840463 2.586257 7.930812 31 C 6.448516 9.941936 12.019496 1.159565 9.250594 32 H 3.318609 4.916900 5.905593 10.905046 2.132824 33 H 3.018015 2.715248 4.196057 9.464849 2.150606 34 H 3.977851 3.295395 3.911182 11.034112 2.194111 35 H 2.727893 5.317446 7.084585 9.207601 2.809714 36 H 4.013343 5.451996 6.765718 10.959738 2.750785 37 H 3.219162 6.383883 7.831070 10.050994 3.485418 38 H 3.790125 2.022813 4.123745 9.716779 1.926986 39 H 5.191696 3.547339 4.890986 11.394918 2.708208 40 H 7.568737 5.763575 5.187622 15.010929 4.704396 41 H 7.498578 5.172823 5.592584 13.845870 4.699421 42 H 6.386853 3.221634 2.148615 13.041091 3.915776 43 H 3.348707 7.281845 8.626941 7.722483 5.747005 44 H 7.239614 2.096558 2.144263 12.325291 4.891237 45 H 4.094910 8.304085 9.957325 5.620079 7.044859 46 H 2.438928 6.065663 8.218535 5.636988 4.838907 47 H 5.828511 9.780626 11.619446 3.483766 8.844222 48 H 4.828558 7.985393 10.187833 3.483556 7.229850 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054121 0.000000 15 C 1.500153 2.876371 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838906 4.483979 17 C 3.538417 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400717 5.861059 4.259191 2.213810 19 C 4.436998 4.368968 2.443189 4.850098 5.816289 20 C 4.712473 4.803964 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432140 5.994420 5.376861 22 C 3.901948 4.473669 6.137167 4.769692 2.429281 23 C 5.049914 5.066337 2.783879 5.155920 6.497112 24 C 4.919833 5.544287 6.993924 5.289851 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157095 26 C 6.148101 6.641913 8.275841 6.581895 4.716049 27 C 5.193693 5.855549 7.017867 5.293050 4.109099 28 C 7.334744 7.787298 9.377830 7.640358 5.960096 29 C 6.552062 7.126066 8.283802 6.557406 5.490807 30 C 7.512328 8.003247 9.385715 7.633643 6.287952 31 C 8.884029 9.332768 10.683545 8.931512 7.696380 32 H 1.090418 2.802156 2.632062 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169270 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015119 35 H 2.153199 4.161218 3.517200 1.086993 2.720287 36 H 2.163796 4.222178 2.678753 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756161 3.736622 39 H 3.718253 3.897206 2.125164 3.560894 4.885709 40 H 5.153939 5.039863 3.415770 5.640872 6.466007 41 H 5.587629 5.716928 3.413997 5.323684 6.974751 42 H 4.944646 2.859099 3.758268 6.230445 5.516784 43 H 4.933407 5.329753 7.130527 5.814569 3.485204 44 H 6.436099 4.443670 4.779953 7.212145 7.011176 45 H 6.334657 6.773627 8.533645 6.910552 4.843373 46 H 4.539810 5.300002 6.186318 4.506432 3.702073 47 H 8.272116 8.666215 10.353243 8.623417 6.853540 48 H 7.012047 7.590619 8.540728 6.864695 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618892 6.743588 0.000000 19 C 1.380346 2.780320 7.973182 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410761 4.182213 6.836637 4.138275 4.804062 22 C 6.631724 7.218611 1.368576 7.985684 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887993 7.715250 1.466499 9.231324 9.083543 25 C 4.525754 4.135583 7.347434 5.119588 4.766201 26 C 9.090096 9.062551 2.502870 10.451018 10.430050 27 C 8.091897 7.500335 2.474430 9.379247 8.864562 28 C 10.282363 10.051920 3.768526 11.633221 11.429333 29 C 9.407758 8.663031 3.750569 10.676555 10.014252 30 C 10.429474 9.877702 4.258803 11.740397 11.245482 31 C 11.772351 11.092335 5.685475 13.067224 12.447943 32 H 2.762487 3.830828 4.305384 3.980709 4.797052 33 H 4.117811 4.453456 3.631036 5.440120 5.704009 34 H 2.948164 4.200765 4.651198 4.234478 5.202718 35 H 4.557801 3.782425 4.045016 5.573032 4.940559 36 H 3.381290 2.936645 5.318384 4.156238 3.786665 37 H 4.560106 4.568727 4.300792 5.513608 5.517180 38 H 3.949308 2.842514 4.895521 4.994762 4.151075 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637950 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353265 4.695439 7.065892 4.017490 5.210517 43 H 7.544070 8.250243 2.210291 8.889713 9.512422 44 H 5.393290 4.648544 8.085360 5.858489 5.160746 45 H 9.206273 9.448606 2.733143 10.574185 10.794247 46 H 7.338361 6.552783 2.660254 8.577079 7.901338 47 H 11.206771 11.074432 4.640916 12.568375 12.452176 48 H 9.750370 8.750806 4.615148 10.960740 10.063765 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761440 8.801034 0.000000 24 C 7.896420 2.531834 9.738137 0.000000 25 C 2.087147 7.657187 5.202294 8.122619 0.000000 26 C 8.912043 3.017879 11.033328 1.399100 9.211201 27 C 8.141557 3.764935 9.692203 1.398722 8.032018 28 C 9.995381 4.397608 12.129750 2.417551 10.092102 29 C 9.312555 4.943826 10.918388 2.418300 9.024132 30 C 10.181152 5.202204 12.082118 2.792498 10.010516 31 C 11.436427 6.605428 13.347036 4.219189 11.123841 32 H 4.767351 4.221319 4.829453 5.677519 5.908326 33 H 3.238322 3.780971 6.088319 4.662074 3.880036 34 H 2.642337 4.406319 5.187477 5.937536 4.126718 35 H 6.316091 4.846453 5.701636 4.826103 6.494155 36 H 5.972464 5.788612 4.296700 6.344171 6.424797 37 H 6.863822 4.692750 5.909592 5.329489 7.510078 38 H 3.744420 5.590416 5.040342 5.599569 3.221469 39 H 4.668060 7.182952 3.362987 7.318943 4.213303 40 H 4.589982 8.502925 2.156410 9.959661 5.817701 41 H 5.635146 9.353992 2.137022 9.740792 5.274013 42 H 1.077115 6.822368 4.895892 8.238504 3.143558 43 H 7.510341 1.076282 9.768393 2.937898 8.441027 44 H 3.128021 8.504401 5.727345 8.732628 1.077061 45 H 9.000516 2.719317 11.276710 2.156614 9.517900 46 H 7.565284 4.027256 8.792148 2.139464 7.353800 47 H 10.826332 5.055484 13.115514 3.397027 10.980773 48 H 9.686371 5.882193 11.069612 3.398077 9.185593 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118258 8.060075 7.492659 8.367446 33 H 5.702881 5.016103 6.812683 6.247310 7.051889 34 H 6.926196 6.456215 8.163875 7.768218 8.540000 35 H 6.178246 4.575587 7.103732 5.757274 6.927354 36 H 7.654002 6.268845 8.694868 7.498351 8.630573 37 H 6.517120 5.458884 7.590488 6.699508 7.673544 38 H 6.893218 5.304911 7.759297 6.383278 7.540526 39 H 8.694842 6.926446 9.576410 7.997117 9.269967 40 H 11.122612 10.213024 12.353202 11.537627 12.547797 41 H 11.112817 9.388768 12.037314 10.458736 11.743649 42 H 9.189160 8.637650 10.351376 9.863732 10.662796 43 H 2.908288 4.307749 4.241277 5.305490 5.281416 44 H 9.824014 8.502583 10.603585 9.387029 10.406321 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370155 3.318765 0.000000 34 H 9.909992 2.561309 1.772637 0.000000 35 H 8.162802 3.051400 4.246009 4.686547 0.000000 36 H 9.899757 2.502485 4.719850 4.512906 1.770738 37 H 8.970869 2.478190 4.894801 4.821658 1.768292 38 H 8.713384 4.021779 2.544919 3.482242 3.454396 39 H 10.416469 4.278501 4.487970 4.651809 3.448743 40 H 13.901063 4.516155 6.118426 4.701617 6.456059 41 H 12.881622 5.766064 6.551628 6.204164 5.486908 42 H 11.964050 4.685923 3.630336 2.540555 6.708127 43 H 6.614330 5.154682 4.596255 5.166209 5.904586 44 H 11.432393 6.842598 4.767221 5.174695 7.102936 45 H 4.570285 6.834526 5.858969 6.894100 6.664583 46 H 4.584599 5.546138 4.578437 5.999222 3.685708 47 H 2.667720 8.937572 7.673773 8.976740 8.131243 48 H 2.667347 8.015245 6.766869 8.330737 5.952899 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935357 4.792709 0.000000 39 H 3.061712 4.609048 2.381088 0.000000 40 H 4.977725 6.181755 5.966492 4.938706 0.000000 41 H 4.436615 6.201642 4.705818 2.493313 4.286128 42 H 6.206946 6.988944 4.556934 5.337547 4.233847 43 H 6.830306 5.665776 6.565499 8.234411 9.341154 44 H 7.102120 8.264603 3.738352 4.569099 6.585331 45 H 7.989549 6.769658 7.381948 9.192495 11.158734 46 H 5.410860 4.803134 4.449780 5.924776 9.460705 47 H 9.690133 8.521487 8.766989 10.624900 13.251729 48 H 7.718253 7.075693 6.508785 7.981347 11.877503 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392870 7.468863 0.000000 44 H 5.468294 4.156283 9.291920 0.000000 45 H 11.550384 9.158359 2.244354 10.207822 0.000000 46 H 8.378446 8.120566 4.776502 7.797001 4.282069 47 H 13.082079 11.137502 4.688857 11.499840 2.448299 48 H 10.402241 10.322569 6.323705 9.440479 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4061897378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3663735348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2488 964. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1613 989. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000572 -0.000003289 -0.000001862 2 9 0.000000377 -0.000003327 -0.000000939 3 9 0.000000161 0.000000010 -0.000000495 4 8 -0.000000156 0.000001372 0.000000611 5 7 -0.000000220 -0.000002073 0.000002777 6 7 0.000000611 0.000000161 -0.000001329 7 7 -0.000000740 -0.000000107 0.000004154 8 7 -0.000000725 -0.000001913 0.000004788 9 7 -0.000000324 0.000004845 0.000000302 10 6 0.000000069 -0.000000168 -0.000000036 11 6 0.000000380 -0.000000678 -0.000001837 12 6 -0.000000277 -0.000001639 0.000001344 13 6 -0.000000017 -0.000000236 -0.000000086 14 6 0.000000589 0.000000961 -0.000003119 15 6 0.000000450 -0.000001029 -0.000001738 16 6 0.000000206 -0.000001777 -0.000000365 17 6 -0.000000154 0.000001377 0.000000061 18 6 0.000000188 -0.000000662 -0.000001455 19 6 0.000000411 -0.000001685 -0.000000588 20 6 -0.000000068 0.000001508 0.000000006 21 6 -0.000000688 -0.000002730 0.000003642 22 6 0.000000680 -0.000002426 -0.000001863 23 6 -0.000000056 -0.000000056 -0.000000533 24 6 0.000000122 0.000000481 -0.000000932 25 6 -0.000001573 -0.000000636 0.000005339 26 6 0.000000145 -0.000000232 -0.000001077 27 6 -0.000000047 0.000002355 -0.000000512 28 6 0.000000151 0.000000863 -0.000000592 29 6 -0.000000351 0.000003466 -0.000000283 30 6 -0.000000127 0.000002716 -0.000000225 31 6 -0.000000295 0.000003910 0.000000147 32 1 0.000000582 -0.000001811 -0.000002366 33 1 -0.000000239 -0.000001635 0.000001667 34 1 0.000000049 -0.000003190 0.000000785 35 1 0.000000445 0.000002227 -0.000002606 36 1 0.000000598 0.000001346 -0.000003177 37 1 0.000000907 0.000000727 -0.000004407 38 1 -0.000000547 0.000001384 0.000001914 39 1 -0.000000271 0.000002606 0.000000486 40 1 0.000000381 -0.000002918 -0.000001009 41 1 -0.000000238 0.000002755 0.000000231 42 1 -0.000000408 -0.000004290 0.000003182 43 1 0.000000594 -0.000003438 -0.000001700 44 1 -0.000001324 0.000000350 0.000006257 45 1 0.000000401 -0.000001631 -0.000001346 46 1 -0.000000027 0.000002903 -0.000000529 47 1 0.000000138 0.000000335 -0.000000739 48 1 -0.000000333 0.000004917 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006257 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000363 RMS 0.000000071 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 45 DE= -4.09D-11 DEPred=-1.22D-11 R= 3.35D+00 Trust test= 3.35D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00094 0.00247 0.00340 0.00394 0.00626 Eigenvalues --- 0.00823 0.00994 0.01276 0.01432 0.01609 Eigenvalues --- 0.01715 0.01866 0.01924 0.02114 0.02122 Eigenvalues --- 0.02180 0.02187 0.02206 0.02224 0.02232 Eigenvalues --- 0.02235 0.02242 0.02256 0.02272 0.02285 Eigenvalues --- 0.02297 0.02316 0.02320 0.02333 0.02491 Eigenvalues --- 0.02538 0.02595 0.03159 0.03253 0.04025 Eigenvalues --- 0.04905 0.05008 0.05146 0.05245 0.05567 Eigenvalues --- 0.05671 0.05745 0.06037 0.06375 0.06435 Eigenvalues --- 0.07519 0.08190 0.08643 0.09348 0.12578 Eigenvalues --- 0.14808 0.15262 0.15580 0.15977 0.15980 Eigenvalues --- 0.15993 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16021 0.16044 0.16074 0.16546 0.17116 Eigenvalues --- 0.17950 0.19593 0.20502 0.21869 0.22154 Eigenvalues --- 0.22611 0.22840 0.23102 0.23931 0.24017 Eigenvalues --- 0.24280 0.24427 0.24731 0.24979 0.25080 Eigenvalues --- 0.25265 0.25866 0.26142 0.26985 0.27799 Eigenvalues --- 0.28440 0.29451 0.29748 0.30141 0.31674 Eigenvalues --- 0.32673 0.33213 0.34158 0.34640 0.34971 Eigenvalues --- 0.34989 0.35035 0.35307 0.35367 0.35835 Eigenvalues --- 0.35933 0.35943 0.35980 0.36024 0.36063 Eigenvalues --- 0.36152 0.36285 0.36446 0.36512 0.36828 Eigenvalues --- 0.37526 0.41429 0.41853 0.42326 0.42960 Eigenvalues --- 0.43514 0.44958 0.45478 0.46297 0.46927 Eigenvalues --- 0.47166 0.47411 0.48012 0.48137 0.48298 Eigenvalues --- 0.48500 0.49725 0.50011 0.51515 0.52473 Eigenvalues --- 0.53539 0.53786 0.55773 0.57453 0.61460 Eigenvalues --- 0.65780 0.66647 1.28581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-8.52579457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28074 0.71926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 -0.00000 0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 -0.00000 0.00000 -0.00000 2.26841 A6 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 -0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 -0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 -0.00000 2.11112 A29 2.03381 0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 -0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 0.00000 -0.00000 2.07361 A74 2.10055 -0.00000 0.00000 -0.00000 0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 -0.00000 0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 -0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98643 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83165 -0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 0.00000 0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84481 0.00000 0.00001 0.00000 0.00002 1.84483 D64 -1.29075 0.00000 0.00001 0.00000 0.00001 -1.29074 D65 -2.27493 0.00000 0.00001 0.00000 0.00002 -2.27492 D66 0.87269 0.00000 0.00001 0.00000 0.00001 0.87270 D67 -0.18639 0.00000 0.00001 0.00000 0.00002 -0.18638 D68 2.96123 0.00000 0.00001 0.00000 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00005 -0.00000 0.00005 -3.07001 D90 0.07123 0.00000 0.00005 -0.00000 0.00005 0.07128 D91 0.07352 0.00000 0.00005 -0.00000 0.00005 0.07358 D92 -3.06837 0.00000 0.00005 -0.00000 0.00005 -3.06831 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00001 0.00000 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00001 -0.00000 0.00001 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000258 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.928712D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564434 2.599783 2 9 0 -3.557544 -0.955189 1.729971 3 9 0 -6.923253 -0.957185 -1.512642 4 8 0 -0.782794 0.323009 -1.210287 5 7 0 -2.190472 1.985944 0.815531 6 7 0 1.565188 -1.041342 0.233712 7 7 0 -1.982635 2.729247 -0.292331 8 7 0 -3.806290 3.454639 0.810983 9 7 0 8.666996 0.761052 -1.745556 10 6 0 -1.503976 -0.181572 -0.113330 11 6 0 -0.863020 -1.542983 0.272756 12 6 0 -1.380916 0.814008 1.059673 13 6 0 -2.968597 -0.394086 -0.487066 14 6 0 -0.774504 -2.470720 -0.935630 15 6 0 0.493436 -1.360965 0.887051 16 6 0 -3.929607 -0.773102 0.443009 17 6 0 -3.407206 -0.213351 -1.795956 18 6 0 2.658349 -0.932583 1.061963 19 6 0 -5.260547 -0.969034 0.133875 20 6 0 -4.733949 -0.399457 -2.159452 21 6 0 -3.286273 2.421631 1.449534 22 6 0 2.399023 -1.179762 2.382816 23 6 0 -5.637143 -0.774505 -1.182857 24 6 0 3.955750 -0.572924 0.480573 25 6 0 -2.976678 3.597026 -0.247163 26 6 0 5.120967 -0.528745 1.253747 27 6 0 4.036973 -0.265413 -0.881508 28 6 0 6.333027 -0.185326 0.687626 29 6 0 5.244335 0.078627 -1.459325 30 6 0 6.401069 0.120851 -0.675770 31 6 0 7.651082 0.474205 -1.265735 32 1 0 -1.516354 -1.984669 1.025803 33 1 0 -0.338586 1.115786 1.145174 34 1 0 -1.705199 0.377046 1.998915 35 1 0 -0.101485 -2.047694 -1.677013 36 1 0 -1.756171 -2.607092 -1.386149 37 1 0 -0.393835 -3.444393 -0.632684 38 1 0 -1.026779 1.259132 -1.300734 39 1 0 -2.679451 0.074511 -2.539658 40 1 0 -5.971760 -1.258707 0.891675 41 1 0 -5.066918 -0.258377 -3.176678 42 1 0 -3.653711 1.967993 2.354729 43 1 0 3.073734 -1.158487 3.221085 44 1 0 -3.098682 4.356353 -1.001216 45 1 0 5.086049 -0.768903 2.306770 46 1 0 3.137215 -0.299660 -1.477139 47 1 0 7.227850 -0.154861 1.291975 48 1 0 5.298183 0.315277 -2.512069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433323 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518678 4.240064 6.279773 0.000000 5 N 4.941232 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075647 4.858802 7 N 5.852293 4.488330 6.283999 2.841170 1.350205 8 N 7.008616 4.511430 5.880381 4.799392 2.183564 9 N 9.328493 12.824357 15.686378 9.475069 11.222484 10 C 3.786671 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344859 2.384907 3.809208 12 C 3.543404 2.883932 6.361716 2.398238 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822549 14 C 3.954060 4.140963 6.358526 2.807209 4.993334 15 C 1.743271 4.157596 7.805693 2.977139 4.290720 16 C 5.210165 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251725 9.921507 4.310580 5.664768 19 C 6.520916 2.334081 2.340032 4.850404 4.315311 20 C 7.351538 4.101266 2.349995 4.127286 4.583660 21 C 5.785908 3.399286 5.780875 4.212631 1.338865 22 C 1.710317 5.996442 10.105888 5.029182 5.791506 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626054 11.066764 5.110333 6.666037 25 C 6.972043 4.996911 6.157737 4.057083 2.083992 26 C 4.692397 8.702022 12.365262 6.453785 7.744213 27 C 4.963131 8.060539 11.000156 4.866671 6.835907 28 C 6.063433 9.975097 13.459789 7.382099 8.796637 29 C 6.277311 9.418782 12.211713 6.037220 8.005572 30 C 6.748423 10.301428 13.394032 7.206557 8.917238 31 C 8.171207 11.689769 14.646538 8.435414 10.172179 32 H 2.788453 2.392099 6.060857 3.295996 4.032917 33 H 3.236870 3.872030 7.397232 2.524681 2.072516 34 H 3.184689 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974480 6.910336 2.510428 5.181398 36 H 4.820705 3.960295 5.425582 3.092552 5.111946 37 H 3.909467 4.667690 7.042288 3.831218 5.900321 38 H 5.131453 4.526937 6.302807 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892296 40 H 6.938943 2.573578 2.603267 5.817683 4.983141 41 H 8.298889 5.180634 2.589078 4.749571 5.408202 42 H 5.648167 2.990746 5.848345 4.863895 2.123798 43 H 2.442510 6.799897 11.062932 6.058440 6.586805 44 H 7.925273 5.990193 6.566779 4.655633 3.121579 45 H 4.421378 8.664819 12.603440 6.928584 7.922168 46 H 4.892388 7.452186 10.081995 3.978116 6.234147 47 H 6.760358 10.823913 14.448645 8.405956 9.670308 48 H 7.097904 9.901155 12.328078 6.218760 8.363254 6 7 8 9 10 6 N 0.000000 7 N 5.203952 0.000000 8 N 7.028504 2.251491 0.000000 9 N 7.589586 10.927045 13.014384 0.000000 10 C 3.206152 2.955339 4.401936 10.344148 0.000000 11 C 2.479790 4.452507 5.824840 10.010163 1.553489 12 C 3.578276 2.420356 3.594054 10.432289 1.543457 13 C 4.636126 3.281044 4.147209 11.760322 1.526419 14 C 2.980711 5.377088 6.881298 10.012105 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526141 16 C 5.505318 4.074048 4.245516 12.877028 2.557949 17 C 5.434135 3.598496 4.517693 12.113562 2.540576 18 C 1.375802 6.064804 7.816794 6.845028 4.389793 19 C 6.826848 4.960206 4.705553 14.159871 3.846171 20 C 6.768927 4.565595 4.953594 13.457467 3.829727 21 C 6.083344 2.197314 1.321087 12.483860 3.520766 22 C 2.309349 6.452573 7.902800 7.752271 4.739254 23 C 7.345164 5.140500 5.021263 14.397325 4.310281 24 C 2.448498 6.838577 8.750983 5.378753 5.505859 25 C 6.509550 1.320303 1.352110 12.077379 4.057655 26 C 3.734541 7.966557 9.785669 4.820136 6.773426 27 C 2.820550 6.749133 8.844212 4.820511 5.594572 28 C 4.865295 8.865963 10.773594 3.501916 7.877828 29 C 4.202003 7.785677 9.922982 3.501749 6.886153 30 C 5.056046 8.788473 10.840423 2.586257 7.930797 31 C 6.448514 9.941893 12.019448 1.159565 9.250577 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.017999 2.715249 4.196057 9.464812 2.150606 34 H 3.977838 3.295395 3.911182 11.034082 2.194111 35 H 2.727895 5.317447 7.084587 9.207606 2.809715 36 H 4.013346 5.451994 6.765720 10.959744 2.750785 37 H 3.219172 6.383882 7.831070 10.051016 3.485418 38 H 3.790118 2.022814 4.123746 9.716750 1.926986 39 H 5.191692 3.547345 4.890994 11.394903 2.708207 40 H 7.568734 5.763572 5.187620 15.010916 4.704396 41 H 7.498575 5.172829 5.592594 13.845857 4.699421 42 H 6.386839 3.221634 2.148615 13.041045 3.915776 43 H 3.348707 7.281857 8.626950 7.722482 5.747010 44 H 7.239602 2.096557 2.144263 12.325235 4.891237 45 H 4.094906 8.304136 9.957378 5.620080 7.044876 46 H 2.438929 6.065552 8.218427 5.636988 4.838862 47 H 5.828509 9.780652 11.619471 3.483766 8.844229 48 H 4.828559 7.985287 10.187723 3.483556 7.229812 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876369 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483979 17 C 3.538415 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400710 5.861057 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850102 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432142 5.994421 5.376859 22 C 3.901949 4.473675 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544271 6.993918 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148099 6.641923 8.275845 6.581885 4.716047 27 C 5.193692 5.855497 7.017845 5.293072 4.109098 28 C 7.334742 7.787298 9.377830 7.640352 5.960094 29 C 6.552061 7.126015 8.283779 6.557427 5.490806 30 C 7.512326 8.003220 9.385703 7.633650 6.287951 31 C 8.884027 9.332737 10.683531 8.931520 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193748 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718250 3.897208 2.125164 3.560889 4.885708 40 H 5.153940 5.039862 3.415770 5.640877 6.466006 41 H 5.587627 5.716930 3.413998 5.323681 6.974750 42 H 4.944646 2.859099 3.758271 6.230447 5.516780 43 H 4.933408 5.329760 7.130530 5.814566 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334653 6.773662 8.533659 6.910529 4.843370 46 H 4.539809 5.299923 6.186284 4.506471 3.702072 47 H 8.272114 8.666229 10.353249 8.623404 6.853539 48 H 7.012047 7.590549 8.540696 6.864726 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410761 4.182219 6.836628 4.138276 4.804069 22 C 6.631725 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887987 7.715245 1.466499 9.231318 9.083539 25 C 4.525751 4.135587 7.347428 5.119585 4.766206 26 C 9.090099 9.062555 2.502870 10.451020 10.430053 27 C 8.091877 7.500315 2.474429 9.379230 8.864546 28 C 10.282362 10.051921 3.768525 11.633220 11.429333 29 C 9.407737 8.663010 3.750569 10.676536 10.014234 30 C 10.429462 9.877691 4.258802 11.740387 11.245473 31 C 11.772338 11.092322 5.685474 13.067212 12.447932 32 H 2.762487 3.830824 4.305385 3.980708 4.797048 33 H 4.117811 4.453458 3.631027 5.440120 5.704010 34 H 2.948164 4.200767 4.651189 4.234478 5.202720 35 H 4.557806 3.782428 4.045015 5.573038 4.940562 36 H 3.381296 2.936641 5.318385 4.156244 3.786663 37 H 4.560109 4.568724 4.300796 5.513610 5.517177 38 H 3.949306 2.842514 4.895521 4.994759 4.151074 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353266 4.695446 7.065882 4.017493 5.210525 43 H 7.544072 8.250247 2.210291 8.889714 9.512425 44 H 5.393286 4.648548 8.085355 5.858485 5.160750 45 H 9.206284 9.448618 2.733142 10.574194 10.794257 46 H 7.338330 6.552751 2.660253 8.577054 7.901312 47 H 11.206775 11.074438 4.640916 12.568379 12.452181 48 H 9.750342 8.750775 4.615147 10.960715 10.063739 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761445 8.801035 0.000000 24 C 7.896400 2.531834 9.738133 0.000000 25 C 2.087146 7.657196 5.202295 8.122601 0.000000 26 C 8.912055 3.017881 11.033330 1.399100 9.211220 27 C 8.141491 3.764934 9.692188 1.398722 8.031944 28 C 9.995382 4.397609 12.129749 2.417550 10.092107 29 C 9.312486 4.943824 10.918371 2.418300 9.024052 30 C 10.181114 5.202204 12.082109 2.792497 10.010477 31 C 11.436384 6.605427 13.347025 4.219188 11.123794 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238321 3.780979 6.088320 4.662055 3.880037 34 H 2.642336 4.406322 5.187478 5.937521 4.126717 35 H 6.316093 4.846448 5.701641 4.826104 6.494157 36 H 5.972467 5.788610 4.296702 6.344173 6.424796 37 H 6.863822 4.692744 5.909591 5.329500 7.510078 38 H 3.744420 5.590426 5.040340 5.599561 3.221469 39 H 4.668067 7.182956 3.362987 7.318938 4.213310 40 H 4.589982 8.502925 2.156410 9.959656 5.817697 41 H 5.635155 9.353994 2.137022 9.740789 5.274020 42 H 1.077115 6.822370 4.895898 8.238484 3.143558 43 H 7.510348 1.076282 9.768395 2.937898 8.441039 44 H 3.128021 8.504411 5.727346 8.732610 1.077061 45 H 9.000563 2.719319 11.276719 2.156613 9.517956 46 H 7.565186 4.027253 8.792124 2.139464 7.353686 47 H 10.826353 5.055486 13.115518 3.397027 10.980802 48 H 9.686274 5.882191 11.069588 3.398077 9.185478 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367446 33 H 5.702893 5.016040 6.812684 6.247249 7.051856 34 H 6.926202 6.456170 8.163873 7.768172 8.539974 35 H 6.178233 4.575607 7.103723 5.757293 6.927358 36 H 7.653993 6.268862 8.694861 7.498368 8.630578 37 H 6.517106 5.458927 7.590482 6.699550 7.673562 38 H 6.893233 5.304863 7.759303 6.383229 7.540504 39 H 8.694847 6.926425 9.576411 7.997094 9.269956 40 H 11.122614 10.213008 12.353200 11.537610 12.547787 41 H 11.112820 9.388753 12.037314 10.458719 11.743640 42 H 9.189169 8.637589 10.351374 9.863667 10.662760 43 H 2.908291 4.307746 4.241279 5.305487 5.281415 44 H 9.824035 8.502507 10.603592 9.386945 10.406280 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370120 3.318767 0.000000 34 H 9.909964 2.561310 1.772637 0.000000 35 H 8.162807 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719848 4.512908 1.770738 37 H 8.970889 2.478189 4.894800 4.821658 1.768292 38 H 8.713358 4.021779 2.544921 3.482242 3.454397 39 H 10.416456 4.278497 4.487972 4.651810 3.448742 40 H 13.901051 4.516155 6.118425 4.701617 6.456066 41 H 12.881611 5.766059 6.551630 6.204166 5.486910 42 H 11.964009 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154683 4.596265 5.166214 5.904580 44 H 11.432343 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834522 5.859012 6.894130 6.664559 46 H 4.584599 5.546142 4.578341 5.999155 3.685750 47 H 2.667720 8.937570 7.673790 8.976751 8.131227 48 H 2.667347 8.015249 6.766787 8.330675 5.952929 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061703 4.609043 2.381089 0.000000 40 H 4.977732 6.181758 5.966490 4.938706 0.000000 41 H 4.436610 6.201637 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337554 4.233848 43 H 6.830304 5.665770 6.565511 8.234415 9.341154 44 H 7.102118 8.264602 3.738351 4.569106 6.585325 45 H 7.989528 6.769621 7.381983 9.192508 11.158742 46 H 5.410892 4.803204 4.449697 5.924742 9.460681 47 H 9.690120 8.521469 8.767008 10.624907 13.251733 48 H 7.718280 7.075753 6.508713 7.981314 11.877479 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392872 7.468866 0.000000 44 H 5.468301 4.156283 9.291932 0.000000 45 H 11.550393 9.158400 2.244361 10.207882 0.000000 46 H 8.378421 8.120477 4.776497 7.796883 4.282069 47 H 13.082083 11.137519 4.688860 11.499872 2.448300 48 H 10.402217 10.322480 6.323702 9.440356 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900742 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067739283 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669577253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 984. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 984. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000656 -0.000003242 -0.000001986 2 9 0.000000421 -0.000003348 -0.000000771 3 9 0.000000140 0.000000012 -0.000000519 4 8 -0.000000224 0.000001347 0.000000640 5 7 -0.000000714 -0.000001657 0.000003082 6 7 0.000000261 0.000000137 -0.000001386 7 7 -0.000000714 -0.000000109 0.000003827 8 7 -0.000000912 -0.000002316 0.000005298 9 7 -0.000000459 0.000004802 0.000000399 10 6 0.000000031 -0.000000299 0.000000012 11 6 0.000000430 -0.000000637 -0.000001876 12 6 -0.000000116 -0.000001887 0.000001333 13 6 0.000000079 -0.000000206 -0.000000109 14 6 0.000000606 0.000001028 -0.000003100 15 6 0.000000499 -0.000001029 -0.000001764 16 6 0.000000177 -0.000001730 -0.000000604 17 6 -0.000000154 0.000001405 0.000000126 18 6 0.000000299 -0.000000655 -0.000001398 19 6 0.000000249 -0.000001705 -0.000000725 20 6 -0.000000126 0.000001496 0.000000047 21 6 -0.000000695 -0.000002847 0.000003642 22 6 0.000000518 -0.000002496 -0.000001607 23 6 0.000000104 -0.000000062 -0.000000374 24 6 0.000000247 0.000000512 -0.000000979 25 6 -0.000001072 -0.000000599 0.000005095 26 6 0.000000173 -0.000000194 -0.000001022 27 6 -0.000000038 0.000002314 -0.000000563 28 6 0.000000058 0.000000896 -0.000000580 29 6 -0.000000240 0.000003433 -0.000000275 30 6 -0.000000184 0.000002739 -0.000000304 31 6 -0.000000102 0.000003942 -0.000000003 32 1 0.000000634 -0.000001812 -0.000002366 33 1 -0.000000232 -0.000001624 0.000001652 34 1 0.000000035 -0.000003157 0.000000784 35 1 0.000000404 0.000002193 -0.000002575 36 1 0.000000606 0.000001334 -0.000003182 37 1 0.000000908 0.000000728 -0.000004422 38 1 -0.000000520 0.000001455 0.000001903 39 1 -0.000000268 0.000002611 0.000000470 40 1 0.000000427 -0.000002921 -0.000001016 41 1 -0.000000234 0.000002765 0.000000242 42 1 -0.000000352 -0.000004165 0.000002999 43 1 0.000000593 -0.000003412 -0.000001689 44 1 -0.000001377 0.000000454 0.000006195 45 1 0.000000407 -0.000001586 -0.000001363 46 1 -0.000000066 0.000002854 -0.000000549 47 1 0.000000165 0.000000383 -0.000000711 48 1 -0.000000327 0.000004857 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000036 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 46 DE= 0.00D+00 DEPred=-3.93D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00223 0.00324 0.00364 0.00617 Eigenvalues --- 0.00821 0.00993 0.01285 0.01413 0.01609 Eigenvalues --- 0.01710 0.01865 0.01922 0.02114 0.02123 Eigenvalues --- 0.02180 0.02188 0.02203 0.02224 0.02232 Eigenvalues --- 0.02235 0.02244 0.02257 0.02270 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02493 Eigenvalues --- 0.02538 0.02595 0.03153 0.03254 0.04042 Eigenvalues --- 0.04899 0.05026 0.05162 0.05293 0.05575 Eigenvalues --- 0.05672 0.05748 0.06014 0.06410 0.06455 Eigenvalues --- 0.07523 0.08228 0.08606 0.09379 0.12557 Eigenvalues --- 0.14851 0.15301 0.15575 0.15963 0.15984 Eigenvalues --- 0.15992 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16021 0.16045 0.16074 0.16501 0.17123 Eigenvalues --- 0.18013 0.19677 0.20674 0.21926 0.22170 Eigenvalues --- 0.22707 0.22889 0.23091 0.23939 0.24058 Eigenvalues --- 0.24259 0.24542 0.24732 0.24976 0.25081 Eigenvalues --- 0.25256 0.25869 0.26126 0.27087 0.27901 Eigenvalues --- 0.28480 0.29451 0.29887 0.30219 0.31916 Eigenvalues --- 0.32683 0.33237 0.34154 0.34650 0.34970 Eigenvalues --- 0.34989 0.35035 0.35321 0.35357 0.35823 Eigenvalues --- 0.35933 0.35947 0.35988 0.36028 0.36061 Eigenvalues --- 0.36146 0.36340 0.36451 0.36514 0.36829 Eigenvalues --- 0.37542 0.41348 0.41893 0.42338 0.42962 Eigenvalues --- 0.43516 0.44982 0.45619 0.46337 0.46850 Eigenvalues --- 0.47136 0.47416 0.47905 0.48146 0.48309 Eigenvalues --- 0.48526 0.49594 0.50056 0.51512 0.52598 Eigenvalues --- 0.53492 0.53771 0.55787 0.57456 0.61633 Eigenvalues --- 0.65795 0.66685 1.28567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.24862851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65181 0.34819 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 -0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 -0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 -0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 -0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 -0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 -0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 -0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 -0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 0.00000 -0.00000 -0.00462 D21 3.13133 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 -0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 -0.00000 0.00000 0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 0.00000 0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 -0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 0.00000 0.00000 -1.04232 D58 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 -0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 -0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 -0.00001 0.00000 -0.00000 1.84482 D64 -1.29074 -0.00000 -0.00000 0.00000 -0.00000 -1.29074 D65 -2.27492 -0.00000 -0.00001 0.00000 -0.00000 -2.27492 D66 0.87270 -0.00000 -0.00000 0.00000 -0.00000 0.87270 D67 -0.18638 -0.00000 -0.00001 0.00000 -0.00000 -0.18638 D68 2.96125 -0.00000 -0.00000 0.00000 -0.00000 2.96124 D69 0.00562 -0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00755 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 0.00000 -0.00000 3.13577 D78 -0.00300 0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 -0.00002 -0.00000 -0.00002 -3.07003 D90 0.07128 -0.00000 -0.00002 -0.00000 -0.00002 0.07127 D91 0.07358 -0.00000 -0.00002 -0.00000 -0.00002 0.07356 D92 -3.06831 -0.00000 -0.00002 -0.00000 -0.00002 -3.06833 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 -0.00000 -0.00000 0.00740 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-8.400350D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564431 2.599779 2 9 0 -3.557543 -0.955195 1.729969 3 9 0 -6.923254 -0.957185 -1.512642 4 8 0 -0.782796 0.323014 -1.210286 5 7 0 -2.190475 1.985943 0.815536 6 7 0 1.565189 -1.041341 0.233708 7 7 0 -1.982639 2.729249 -0.292324 8 7 0 -3.806294 3.454636 0.810993 9 7 0 8.667003 0.761040 -1.745554 10 6 0 -1.503977 -0.181570 -0.113331 11 6 0 -0.863019 -1.542982 0.272752 12 6 0 -1.380918 0.814007 1.059675 13 6 0 -2.968598 -0.394084 -0.487067 14 6 0 -0.774502 -2.470715 -0.935637 15 6 0 0.493436 -1.360964 0.887047 16 6 0 -3.929607 -0.773104 0.443008 17 6 0 -3.407208 -0.213346 -1.795956 18 6 0 2.658349 -0.932582 1.061961 19 6 0 -5.260547 -0.969037 0.133874 20 6 0 -4.733950 -0.399452 -2.159452 21 6 0 -3.286276 2.421627 1.449540 22 6 0 2.399022 -1.179760 2.382814 23 6 0 -5.637144 -0.774504 -1.182858 24 6 0 3.955751 -0.572924 0.480571 25 6 0 -2.976684 3.597026 -0.247154 26 6 0 5.120964 -0.528723 1.253751 27 6 0 4.036980 -0.265437 -0.881514 28 6 0 6.333025 -0.185308 0.687631 29 6 0 5.244343 0.078601 -1.459331 30 6 0 6.401073 0.120846 -0.675770 31 6 0 7.651087 0.474196 -1.265734 32 1 0 -1.516353 -1.984670 1.025798 33 1 0 -0.338587 1.115786 1.145177 34 1 0 -1.705200 0.377042 1.998916 35 1 0 -0.101484 -2.047687 -1.677018 36 1 0 -1.756169 -2.607087 -1.386156 37 1 0 -0.393833 -3.444388 -0.632694 38 1 0 -1.026782 1.259138 -1.300731 39 1 0 -2.679454 0.074520 -2.539657 40 1 0 -5.971759 -1.258713 0.891674 41 1 0 -5.066921 -0.258369 -3.176677 42 1 0 -3.653713 1.967987 2.354734 43 1 0 3.073733 -1.158485 3.221083 44 1 0 -3.098688 4.356356 -1.001205 45 1 0 5.086041 -0.768862 2.306779 46 1 0 3.137227 -0.299699 -1.477150 47 1 0 7.227844 -0.154826 1.291985 48 1 0 5.298196 0.315233 -2.512078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433319 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518676 4.240064 6.279773 0.000000 5 N 4.941227 3.369770 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666630 3.075649 4.858805 7 N 5.852289 4.488331 6.283999 2.841170 1.350205 8 N 7.008611 4.511431 5.880381 4.799393 2.183564 9 N 9.328493 12.824361 15.686384 9.475076 11.222495 10 C 3.786668 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384907 3.809208 12 C 3.543400 2.883932 6.361716 2.398239 1.445137 13 C 4.970094 2.361557 4.124099 2.411432 2.822548 14 C 3.954061 4.140962 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977140 4.290720 16 C 5.210162 1.351983 3.580555 3.719849 3.282636 17 C 6.197011 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251724 9.921507 4.310581 5.664769 19 C 6.520913 2.334081 2.340032 4.850404 4.315311 20 C 7.351536 4.101266 2.349995 4.127287 4.583659 21 C 5.785903 3.399287 5.780874 4.212631 1.338865 22 C 1.710317 5.996440 10.105887 5.029181 5.791504 23 C 7.462299 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626055 11.066766 5.110336 6.666041 25 C 6.972038 4.996912 6.157736 4.057083 2.083992 26 C 4.692397 8.702019 12.365261 6.453783 7.744206 27 C 4.963131 8.060545 11.000162 4.866683 6.835926 28 C 6.063433 9.975095 13.459789 7.382099 8.796632 29 C 6.277312 9.418788 12.211720 6.037232 8.005592 30 C 6.748423 10.301430 13.394036 7.206563 8.917247 31 C 8.171208 11.689773 14.646544 8.435420 10.172189 32 H 2.788453 2.392098 6.060857 3.295995 4.032917 33 H 3.236866 3.872030 7.397232 2.524681 2.072517 34 H 3.184684 2.297468 6.429564 3.339570 2.055345 35 H 4.386795 4.974479 6.910337 2.510428 5.181398 36 H 4.820707 3.960294 5.425582 3.092552 5.111946 37 H 3.909470 4.667689 7.042288 3.831217 5.900321 38 H 5.131451 4.526937 6.302807 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892295 40 H 6.938941 2.573578 2.603267 5.817683 4.983141 41 H 8.298887 5.180634 2.589078 4.749571 5.408201 42 H 5.648162 2.990747 5.848344 4.863895 2.123798 43 H 2.442509 6.799895 11.062930 6.058440 6.586803 44 H 7.925268 5.990194 6.566779 4.655633 3.121579 45 H 4.421378 8.664812 12.603436 6.928578 7.922149 46 H 4.892389 7.452196 10.082004 3.978136 6.234178 47 H 6.760357 10.823908 14.448643 8.405953 9.670297 48 H 7.097905 9.901165 12.328088 6.218777 8.363283 6 7 8 9 10 6 N 0.000000 7 N 5.203955 0.000000 8 N 7.028506 2.251491 0.000000 9 N 7.589586 10.927058 13.014397 0.000000 10 C 3.206154 2.955339 4.401936 10.344153 0.000000 11 C 2.479790 4.452507 5.824840 10.010164 1.553489 12 C 3.578279 2.420356 3.594054 10.432297 1.543457 13 C 4.636128 3.281044 4.147209 11.760328 1.526419 14 C 2.980710 5.377088 6.881298 10.012104 2.539391 15 C 1.295247 4.924603 6.456274 8.845376 2.526141 16 C 5.505319 4.074049 4.245516 12.877033 2.557949 17 C 5.434137 3.598495 4.517692 12.113568 2.540576 18 C 1.375802 6.064805 7.816795 6.845028 4.389793 19 C 6.826849 4.960206 4.705553 14.159875 3.846171 20 C 6.768928 4.565594 4.953593 13.457474 3.829727 21 C 6.083346 2.197314 1.321087 12.483871 3.520766 22 C 2.309349 6.452571 7.902797 7.752271 4.739253 23 C 7.345166 5.140500 5.021263 14.397331 4.310281 24 C 2.448499 6.838581 8.750987 5.378753 5.505861 25 C 6.509553 1.320303 1.352110 12.077394 4.057655 26 C 3.734541 7.966549 9.785659 4.820136 6.773424 27 C 2.820550 6.749156 8.844234 4.820512 5.594582 28 C 4.865296 8.865959 10.773588 3.501916 7.877827 29 C 4.202003 7.785700 9.923005 3.501749 6.886162 30 C 5.056046 8.788483 10.840432 2.586257 7.930801 31 C 6.448515 9.941905 12.019460 1.159565 9.250582 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018002 2.715249 4.196057 9.464820 2.150606 34 H 3.977840 3.295395 3.911182 11.034088 2.194111 35 H 2.727894 5.317447 7.084588 9.207606 2.809715 36 H 4.013345 5.451994 6.765720 10.959743 2.750785 37 H 3.219170 6.383883 7.831070 10.051012 3.485418 38 H 3.790121 2.022814 4.123746 9.716760 1.926986 39 H 5.191694 3.547344 4.890993 11.394911 2.708208 40 H 7.568735 5.763572 5.187620 15.010920 4.704396 41 H 7.498576 5.172828 5.592593 13.845865 4.699421 42 H 6.386841 3.221634 2.148615 13.041055 3.915776 43 H 3.348707 7.281855 8.626946 7.722482 5.747009 44 H 7.239605 2.096557 2.144263 12.325252 4.891237 45 H 4.094908 8.304117 9.957356 5.620080 7.044869 46 H 2.438929 6.065589 8.218462 5.636988 4.838877 47 H 5.828510 9.780641 11.619457 3.483766 8.844226 48 H 4.828559 7.985321 10.187758 3.483556 7.229825 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483978 17 C 3.538415 3.649100 1.392205 3.573095 4.871402 18 C 3.659982 4.400710 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850102 5.816288 20 C 4.712471 4.803966 2.431742 4.633043 6.126274 21 C 4.793238 2.523257 3.432142 5.994421 5.376859 22 C 3.901948 4.473672 6.137169 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544274 6.993920 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641916 8.275843 6.581890 4.716048 27 C 5.193692 5.855512 7.017853 5.293066 4.109099 28 C 7.334743 7.787294 9.377830 7.640355 5.960095 29 C 6.552062 7.126029 8.283787 6.557421 5.490806 30 C 7.512327 8.003226 9.385707 7.633649 6.287951 31 C 8.884028 9.332744 10.683536 8.931519 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015115 35 H 2.153199 4.161218 3.517205 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718251 3.897208 2.125164 3.560890 4.885709 40 H 5.153940 5.039862 3.415770 5.640877 6.466005 41 H 5.587627 5.716930 3.413998 5.323682 6.974750 42 H 4.944646 2.859099 3.758270 6.230447 5.516780 43 H 4.933408 5.329758 7.130529 5.814566 3.485204 44 H 6.436098 4.443669 4.779952 7.212145 7.011177 45 H 6.334654 6.773647 8.533653 6.910538 4.843371 46 H 4.539810 5.299948 6.186296 4.506459 3.702072 47 H 8.272115 8.666221 10.353246 8.623410 6.853539 48 H 7.012048 7.590570 8.540707 6.864717 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743587 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182218 6.836629 4.138276 4.804068 22 C 6.631724 7.218613 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715247 1.466499 9.231320 9.083542 25 C 4.525751 4.135586 7.347429 5.119585 4.766204 26 C 9.090096 9.062554 2.502870 10.451018 10.430053 27 C 8.091884 7.500323 2.474429 9.379236 8.864553 28 C 10.282361 10.051922 3.768525 11.633219 11.429334 29 C 9.407744 8.663019 3.750569 10.676543 10.014242 30 C 10.429466 9.877696 4.258803 11.740390 11.245478 31 C 11.772342 11.092328 5.685475 13.067216 12.447938 32 H 2.762486 3.830825 4.305384 3.980707 4.797048 33 H 4.117811 4.453458 3.631028 5.440120 5.704010 34 H 2.948164 4.200767 4.651189 4.234478 5.202720 35 H 4.557806 3.782429 4.045015 5.573038 4.940563 36 H 3.381296 2.936641 5.318385 4.156244 3.786663 37 H 4.560108 4.568724 4.300796 5.513610 5.517177 38 H 3.949307 2.842514 4.895522 4.994759 4.151074 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353266 4.695445 7.065882 4.017493 5.210524 43 H 7.544070 8.250246 2.210291 8.889712 9.512424 44 H 5.393286 4.648546 8.085356 5.858485 5.160748 45 H 9.206278 9.448614 2.733142 10.574189 10.794254 46 H 7.338341 6.552764 2.660253 8.577063 7.901323 47 H 11.206772 11.074436 4.640916 12.568376 12.452180 48 H 9.750352 8.750788 4.615147 10.960724 10.063751 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761445 8.801034 0.000000 24 C 7.896404 2.531834 9.738135 0.000000 25 C 2.087146 7.657194 5.202294 8.122605 0.000000 26 C 8.912047 3.017880 11.033329 1.399100 9.211211 27 C 8.141511 3.764934 9.692194 1.398722 8.031968 28 C 9.995377 4.397608 12.129749 2.417550 10.092103 29 C 9.312506 4.943824 10.918379 2.418300 9.024077 30 C 10.181123 5.202203 12.082113 2.792497 10.010488 31 C 11.436394 6.605427 13.347030 4.219189 11.123807 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238321 3.780976 6.088320 4.662058 3.880037 34 H 2.642336 4.406319 5.187478 5.937523 4.126717 35 H 6.316093 4.846449 5.701642 4.826104 6.494157 36 H 5.972467 5.788610 4.296703 6.344173 6.424796 37 H 6.863822 4.692746 5.909591 5.329498 7.510078 38 H 3.744420 5.590425 5.040340 5.599564 3.221469 39 H 4.668066 7.182956 3.362987 7.318942 4.213309 40 H 4.589982 8.502923 2.156410 9.959657 5.817697 41 H 5.635154 9.353994 2.137022 9.740791 5.274018 42 H 1.077115 6.822367 4.895898 8.238486 3.143558 43 H 7.510345 1.076282 9.768394 2.937897 8.441036 44 H 3.128021 8.504409 5.727345 8.732615 1.077061 45 H 9.000542 2.719318 11.276714 2.156614 9.517934 46 H 7.565217 4.027254 8.792134 2.139464 7.353724 47 H 10.826341 5.055485 13.115516 3.397027 10.980789 48 H 9.686304 5.882192 11.069599 3.398077 9.185515 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702885 5.016058 6.812679 6.247266 7.051863 34 H 6.926196 6.456182 8.163869 7.768184 8.539979 35 H 6.178238 4.575601 7.103726 5.757287 6.927357 36 H 7.653997 6.268857 8.694865 7.498363 8.630577 37 H 6.517113 5.458915 7.590487 6.699539 7.673559 38 H 6.893229 5.304880 7.759301 6.383246 7.540511 39 H 8.694847 6.926434 9.576412 7.997104 9.269962 40 H 11.122611 10.213013 12.353199 11.537616 12.547790 41 H 11.112820 9.388761 12.037316 10.458728 11.743646 42 H 9.189161 8.637606 10.351369 9.863685 10.662767 43 H 2.908289 4.307747 4.241277 5.305488 5.281415 44 H 9.824027 8.502532 10.603588 9.386972 10.406292 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370127 3.318767 0.000000 34 H 9.909969 2.561310 1.772637 0.000000 35 H 8.162807 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719848 4.512908 1.770738 37 H 8.970886 2.478189 4.894800 4.821658 1.768292 38 H 8.713368 4.021779 2.544921 3.482242 3.454397 39 H 10.416463 4.278497 4.487972 4.651810 3.448744 40 H 13.901055 4.516154 6.118425 4.701617 6.456066 41 H 12.881618 5.766059 6.551630 6.204166 5.486912 42 H 11.964017 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596262 5.166211 5.904581 44 H 11.432358 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834523 5.858994 6.894115 6.664567 46 H 4.584599 5.546141 4.578371 5.999176 3.685737 47 H 2.667720 8.937571 7.673780 8.976743 8.131233 48 H 2.667347 8.015248 6.766811 8.330693 5.952920 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061704 4.609044 2.381089 0.000000 40 H 4.977732 6.181758 5.966490 4.938706 0.000000 41 H 4.436611 6.201638 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337553 4.233848 43 H 6.830304 5.665771 6.565510 8.234415 9.341152 44 H 7.102118 8.264602 3.738351 4.569104 6.585326 45 H 7.989536 6.769636 7.381972 9.192505 11.158737 46 H 5.410882 4.803182 4.449726 5.924756 9.460690 47 H 9.690125 8.521478 8.767002 10.624906 13.251730 48 H 7.718272 7.075736 6.508738 7.981328 11.877488 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392872 7.468863 0.000000 44 H 5.468299 4.156283 9.291930 0.000000 45 H 11.550391 9.158380 2.244357 10.207860 0.000000 46 H 8.378433 8.120505 4.776499 7.796923 4.282069 47 H 13.082083 11.137507 4.688858 11.499859 2.448300 48 H 10.402229 10.322506 6.323703 9.440396 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066044714 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667882689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2314 2228. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1296 812. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000676 -0.000003266 -0.000002094 2 9 0.000000396 -0.000003335 -0.000000849 3 9 0.000000089 0.000000006 -0.000000534 4 8 -0.000000241 0.000001393 0.000000635 5 7 -0.000000477 -0.000001718 0.000002930 6 7 0.000000185 0.000000115 -0.000001411 7 7 -0.000000951 -0.000000274 0.000003984 8 7 -0.000001066 -0.000002181 0.000004964 9 7 -0.000000401 0.000004828 0.000000372 10 6 -0.000000002 -0.000000296 0.000000047 11 6 0.000000484 -0.000000616 -0.000001809 12 6 -0.000000183 -0.000001792 0.000001348 13 6 0.000000018 -0.000000227 -0.000000141 14 6 0.000000604 0.000001026 -0.000003082 15 6 0.000000378 -0.000001045 -0.000001726 16 6 0.000000286 -0.000001725 -0.000000553 17 6 -0.000000104 0.000001400 0.000000190 18 6 0.000000395 -0.000000675 -0.000001297 19 6 0.000000261 -0.000001707 -0.000000678 20 6 -0.000000091 0.000001509 0.000000004 21 6 -0.000000488 -0.000002915 0.000003682 22 6 0.000000506 -0.000002472 -0.000001604 23 6 0.000000090 -0.000000060 -0.000000388 24 6 0.000000177 0.000000499 -0.000001001 25 6 -0.000000981 -0.000000454 0.000005246 26 6 0.000000312 -0.000000189 -0.000001022 27 6 -0.000000007 0.000002351 -0.000000626 28 6 0.000000103 0.000000924 -0.000000757 29 6 -0.000000112 0.000003466 -0.000000206 30 6 -0.000000124 0.000002742 -0.000000255 31 6 -0.000000358 0.000003865 0.000000111 32 1 0.000000653 -0.000001805 -0.000002392 33 1 -0.000000271 -0.000001632 0.000001647 34 1 0.000000049 -0.000003153 0.000000776 35 1 0.000000411 0.000002194 -0.000002593 36 1 0.000000602 0.000001332 -0.000003188 37 1 0.000000911 0.000000721 -0.000004428 38 1 -0.000000497 0.000001425 0.000001891 39 1 -0.000000281 0.000002600 0.000000470 40 1 0.000000412 -0.000002920 -0.000001009 41 1 -0.000000242 0.000002761 0.000000236 42 1 -0.000000401 -0.000004206 0.000003107 43 1 0.000000603 -0.000003407 -0.000001682 44 1 -0.000001387 0.000000434 0.000006211 45 1 0.000000396 -0.000001619 -0.000001336 46 1 -0.000000091 0.000002873 -0.000000555 47 1 0.000000110 0.000000353 -0.000000730 48 1 -0.000000350 0.000004875 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000021 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 47 DE= 2.96D-11 DEPred=-8.40D-12 R=-3.52D+00 Trust test=-3.52D+00 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00245 0.00348 0.00359 0.00625 Eigenvalues --- 0.00824 0.00994 0.01279 0.01420 0.01609 Eigenvalues --- 0.01713 0.01865 0.01924 0.02114 0.02122 Eigenvalues --- 0.02180 0.02188 0.02205 0.02224 0.02232 Eigenvalues --- 0.02234 0.02243 0.02256 0.02270 0.02285 Eigenvalues --- 0.02297 0.02316 0.02320 0.02333 0.02492 Eigenvalues --- 0.02538 0.02595 0.03153 0.03256 0.04020 Eigenvalues --- 0.04912 0.05035 0.05156 0.05275 0.05576 Eigenvalues --- 0.05671 0.05747 0.06027 0.06374 0.06453 Eigenvalues --- 0.07527 0.08205 0.08647 0.09359 0.12577 Eigenvalues --- 0.14812 0.15290 0.15582 0.15976 0.15982 Eigenvalues --- 0.15992 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16022 0.16046 0.16072 0.16534 0.17119 Eigenvalues --- 0.17944 0.19677 0.20477 0.21893 0.22174 Eigenvalues --- 0.22604 0.22858 0.23119 0.23928 0.24063 Eigenvalues --- 0.24288 0.24440 0.24736 0.24979 0.25077 Eigenvalues --- 0.25261 0.25879 0.26149 0.26968 0.27811 Eigenvalues --- 0.28456 0.29443 0.29729 0.30167 0.31745 Eigenvalues --- 0.32728 0.33272 0.34130 0.34645 0.34975 Eigenvalues --- 0.34993 0.35043 0.35300 0.35384 0.35850 Eigenvalues --- 0.35933 0.35943 0.35981 0.36025 0.36060 Eigenvalues --- 0.36150 0.36314 0.36459 0.36513 0.36831 Eigenvalues --- 0.37542 0.41441 0.41879 0.42361 0.42960 Eigenvalues --- 0.43516 0.44929 0.45451 0.46290 0.46857 Eigenvalues --- 0.47179 0.47416 0.47989 0.48154 0.48308 Eigenvalues --- 0.48553 0.49773 0.50027 0.51531 0.52469 Eigenvalues --- 0.53521 0.53788 0.55795 0.57433 0.61314 Eigenvalues --- 0.65803 0.66713 1.28559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-5.33782862D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75965 0.24035 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 -0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 -0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 0.00000 -0.00000 1.92364 A19 1.91278 0.00000 -0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 -0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 -0.00000 0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 -0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 -0.00000 3.13147 D13 1.97096 0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 -0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 0.00000 0.00000 -0.00000 -0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 -0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 -0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 -0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 -0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 -0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 -0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 -0.00000 0.00000 1.84482 D64 -1.29074 0.00000 0.00000 -0.00000 0.00000 -1.29074 D65 -2.27492 0.00000 0.00000 -0.00000 0.00000 -2.27492 D66 0.87270 0.00000 0.00000 -0.00000 0.00000 0.87270 D67 -0.18638 0.00000 0.00000 -0.00000 0.00000 -0.18638 D68 2.96124 -0.00000 0.00000 -0.00000 0.00000 2.96124 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 -0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 0.00000 -3.13433 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07003 0.00000 0.00000 -0.00000 0.00000 -3.07003 D90 0.07127 0.00000 0.00000 0.00000 0.00000 0.07127 D91 0.07356 0.00000 0.00000 0.00000 0.00000 0.07356 D92 -3.06833 0.00000 0.00000 0.00000 0.00001 -3.06833 D93 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.965723D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564431 2.599781 2 9 0 -3.557543 -0.955194 1.729969 3 9 0 -6.923253 -0.957185 -1.512644 4 8 0 -0.782795 0.323013 -1.210285 5 7 0 -2.190475 1.985943 0.815536 6 7 0 1.565188 -1.041341 0.233709 7 7 0 -1.982639 2.729249 -0.292324 8 7 0 -3.806295 3.454637 0.810990 9 7 0 8.667001 0.761042 -1.745556 10 6 0 -1.503977 -0.181571 -0.113330 11 6 0 -0.863019 -1.542982 0.272754 12 6 0 -1.380918 0.814007 1.059676 13 6 0 -2.968597 -0.394085 -0.487067 14 6 0 -0.774503 -2.470716 -0.935635 15 6 0 0.493436 -1.360964 0.887049 16 6 0 -3.929607 -0.773104 0.443008 17 6 0 -3.407207 -0.213346 -1.795956 18 6 0 2.658349 -0.932582 1.061961 19 6 0 -5.260547 -0.969037 0.133873 20 6 0 -4.733949 -0.399452 -2.159453 21 6 0 -3.286276 2.421628 1.449539 22 6 0 2.399022 -1.179760 2.382815 23 6 0 -5.637143 -0.774505 -1.182859 24 6 0 3.955751 -0.572924 0.480571 25 6 0 -2.976682 3.597026 -0.247155 26 6 0 5.120965 -0.528728 1.253750 27 6 0 4.036978 -0.265432 -0.881513 28 6 0 6.333026 -0.185312 0.687629 29 6 0 5.244341 0.078606 -1.459330 30 6 0 6.401072 0.120846 -0.675771 31 6 0 7.651086 0.474197 -1.265736 32 1 0 -1.516353 -1.984670 1.025800 33 1 0 -0.338588 1.115786 1.145178 34 1 0 -1.705201 0.377043 1.998916 35 1 0 -0.101485 -2.047688 -1.677017 36 1 0 -1.756170 -2.607088 -1.386154 37 1 0 -0.393833 -3.444389 -0.632691 38 1 0 -1.026781 1.259137 -1.300730 39 1 0 -2.679452 0.074519 -2.539657 40 1 0 -5.971759 -1.258712 0.891672 41 1 0 -5.066919 -0.258370 -3.176678 42 1 0 -3.653714 1.967988 2.354733 43 1 0 3.073734 -1.158484 3.221084 44 1 0 -3.098686 4.356356 -1.001206 45 1 0 5.086043 -0.768871 2.306777 46 1 0 3.137224 -0.299691 -1.477148 47 1 0 7.227846 -0.154834 1.291981 48 1 0 5.298193 0.315242 -2.512077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518676 4.240064 6.279773 0.000000 5 N 4.941228 3.369770 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666630 3.075648 4.858805 7 N 5.852290 4.488331 6.283999 2.841170 1.350205 8 N 7.008613 4.511431 5.880381 4.799392 2.183564 9 N 9.328493 12.824361 15.686382 9.475074 11.222494 10 C 3.786669 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384906 3.809208 12 C 3.543401 2.883932 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822549 14 C 3.954061 4.140962 6.358525 2.807210 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210163 1.351983 3.580555 3.719849 3.282636 17 C 6.197011 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251725 9.921507 4.310580 5.664769 19 C 6.520914 2.334081 2.340032 4.850404 4.315312 20 C 7.351537 4.101266 2.349995 4.127286 4.583659 21 C 5.785904 3.399287 5.780874 4.212631 1.338865 22 C 1.710317 5.996442 10.105887 5.029180 5.791505 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626055 11.066765 5.110335 6.666041 25 C 6.972039 4.996912 6.157737 4.057083 2.083992 26 C 4.692397 8.702021 12.365262 6.453783 7.744208 27 C 4.963131 8.060544 11.000160 4.866680 6.835923 28 C 6.063433 9.975096 13.459789 7.382099 8.796635 29 C 6.277312 9.418787 12.211718 6.037229 8.005589 30 C 6.748423 10.301431 13.394034 7.206561 8.917246 31 C 8.171208 11.689773 14.646541 8.435418 10.172188 32 H 2.788453 2.392098 6.060857 3.295995 4.032917 33 H 3.236866 3.872030 7.397232 2.524681 2.072516 34 H 3.184685 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974479 6.910336 2.510428 5.181398 36 H 4.820706 3.960293 5.425581 3.092553 5.111946 37 H 3.909470 4.667688 7.042288 3.831217 5.900321 38 H 5.131451 4.526937 6.302807 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892295 40 H 6.938942 2.573578 2.603267 5.817683 4.983141 41 H 8.298888 5.180634 2.589078 4.749571 5.408201 42 H 5.648164 2.990748 5.848344 4.863895 2.123798 43 H 2.442509 6.799896 11.062931 6.058439 6.586803 44 H 7.925269 5.990195 6.566780 4.655633 3.121579 45 H 4.421378 8.664815 12.603437 6.928579 7.922154 46 H 4.892389 7.452194 10.082001 3.978131 6.234172 47 H 6.760358 10.823911 14.448644 8.405953 9.670300 48 H 7.097905 9.901163 12.328085 6.218773 8.363277 6 7 8 9 10 6 N 0.000000 7 N 5.203954 0.000000 8 N 7.028506 2.251491 0.000000 9 N 7.589586 10.927056 13.014395 0.000000 10 C 3.206153 2.955339 4.401936 10.344152 0.000000 11 C 2.479790 4.452507 5.824840 10.010164 1.553489 12 C 3.578279 2.420356 3.594054 10.432296 1.543457 13 C 4.636127 3.281044 4.147209 11.760326 1.526419 14 C 2.980710 5.377088 6.881298 10.012104 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505319 4.074049 4.245516 12.877032 2.557949 17 C 5.434136 3.598495 4.517692 12.113566 2.540576 18 C 1.375802 6.064805 7.816795 6.845028 4.389793 19 C 6.826849 4.960207 4.705553 14.159874 3.846171 20 C 6.768928 4.565594 4.953592 13.457471 3.829727 21 C 6.083346 2.197314 1.321087 12.483870 3.520765 22 C 2.309349 6.452571 7.902798 7.752271 4.739253 23 C 7.345165 5.140500 5.021262 14.397329 4.310281 24 C 2.448499 6.838581 8.750987 5.378753 5.505861 25 C 6.509553 1.320303 1.352110 12.077391 4.057655 26 C 3.734541 7.966551 9.785663 4.820136 6.773424 27 C 2.820550 6.749151 8.844230 4.820512 5.594580 28 C 4.865296 8.865960 10.773591 3.501916 7.877827 29 C 4.202003 7.785695 9.923001 3.501749 6.886161 30 C 5.056046 8.788481 10.840431 2.586257 7.930801 31 C 6.448515 9.941903 12.019458 1.159565 9.250581 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018002 2.715249 4.196057 9.464820 2.150606 34 H 3.977841 3.295395 3.911182 11.034088 2.194111 35 H 2.727894 5.317447 7.084587 9.207606 2.809715 36 H 4.013345 5.451994 6.765719 10.959743 2.750785 37 H 3.219170 6.383883 7.831070 10.051012 3.485418 38 H 3.790120 2.022814 4.123746 9.716758 1.926986 39 H 5.191693 3.547344 4.890993 11.394907 2.708208 40 H 7.568735 5.763572 5.187620 15.010919 4.704396 41 H 7.498575 5.172828 5.592592 13.845861 4.699421 42 H 6.386842 3.221634 2.148615 13.041055 3.915776 43 H 3.348707 7.281854 8.626947 7.722482 5.747009 44 H 7.239605 2.096557 2.144263 12.325248 4.891237 45 H 4.094907 8.304121 9.957362 5.620079 7.044871 46 H 2.438929 6.065581 8.218455 5.636988 4.838874 47 H 5.828510 9.780644 11.619462 3.483766 8.844227 48 H 4.828559 7.985314 10.187751 3.483556 7.229822 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538415 3.649100 1.392205 3.573094 4.871402 18 C 3.659982 4.400711 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432142 5.994421 5.376860 22 C 3.901949 4.473673 6.137169 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155921 6.497111 24 C 4.919832 5.544274 6.993919 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641919 8.275844 6.581889 4.716048 27 C 5.193692 5.855510 7.017851 5.293067 4.109099 28 C 7.334743 7.787296 9.377830 7.640354 5.960095 29 C 6.552062 7.126027 8.283785 6.557422 5.490806 30 C 7.512326 8.003225 9.385706 7.633649 6.287951 31 C 8.884028 9.332744 10.683535 8.931519 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718251 3.897208 2.125164 3.560890 4.885708 40 H 5.153940 5.039863 3.415770 5.640876 6.466006 41 H 5.587627 5.716930 3.413998 5.323682 6.974750 42 H 4.944646 2.859099 3.758270 6.230447 5.516781 43 H 4.933408 5.329759 7.130530 5.814566 3.485205 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334654 6.773651 8.533655 6.910536 4.843371 46 H 4.539810 5.299943 6.186293 4.506461 3.702072 47 H 8.272115 8.666224 10.353247 8.623408 6.853539 48 H 7.012047 7.590567 8.540704 6.864719 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182218 6.836630 4.138276 4.804068 22 C 6.631724 7.218613 1.368576 7.985684 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715246 1.466499 9.231319 9.083541 25 C 4.525752 4.135586 7.347429 5.119586 4.766205 26 C 9.090097 9.062554 2.502870 10.451018 10.430052 27 C 8.091883 7.500321 2.474429 9.379235 8.864550 28 C 10.282362 10.051921 3.768525 11.633220 11.429333 29 C 9.407743 8.663016 3.750569 10.676541 10.014239 30 C 10.429465 9.877694 4.258803 11.740389 11.245476 31 C 11.772341 11.092326 5.685475 13.067215 12.447935 32 H 2.762487 3.830825 4.305384 3.980708 4.797048 33 H 4.117811 4.453457 3.631028 5.440120 5.704010 34 H 2.948164 4.200767 4.651190 4.234478 5.202720 35 H 4.557805 3.782428 4.045015 5.573037 4.940562 36 H 3.381295 2.936641 5.318385 4.156243 3.786663 37 H 4.560108 4.568724 4.300795 5.513610 5.517177 38 H 3.949307 2.842514 4.895521 4.994760 4.151074 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353266 4.695445 7.065883 4.017492 5.210523 43 H 7.544071 8.250246 2.210291 8.889713 9.512424 44 H 5.393287 4.648547 8.085356 5.858486 5.160749 45 H 9.206280 9.448615 2.733142 10.574191 10.794254 46 H 7.338339 6.552760 2.660253 8.577061 7.901320 47 H 11.206774 11.074436 4.640916 12.568377 12.452180 48 H 9.750349 8.750784 4.615148 10.960722 10.063747 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761445 8.801035 0.000000 24 C 7.896404 2.531834 9.738134 0.000000 25 C 2.087146 7.657194 5.202295 8.122604 0.000000 26 C 8.912050 3.017880 11.033329 1.399100 9.211214 27 C 8.141507 3.764934 9.692192 1.398722 8.031963 28 C 9.995379 4.397609 12.129749 2.417550 10.092104 29 C 9.312502 4.943824 10.918376 2.418300 9.024072 30 C 10.181122 5.202204 12.082112 2.792497 10.010485 31 C 11.436393 6.605427 13.347028 4.219188 11.123805 32 H 4.767352 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780977 6.088320 4.662058 3.880037 34 H 2.642336 4.406320 5.187478 5.937524 4.126717 35 H 6.316093 4.846449 5.701641 4.826104 6.494157 36 H 5.972467 5.788610 4.296702 6.344173 6.424796 37 H 6.863822 4.692746 5.909591 5.329498 7.510078 38 H 3.744420 5.590424 5.040341 5.599563 3.221469 39 H 4.668066 7.182955 3.362987 7.318940 4.213309 40 H 4.589982 8.502925 2.156410 9.959657 5.817698 41 H 5.635153 9.353993 2.137022 9.740790 5.274019 42 H 1.077115 6.822369 4.895897 8.238487 3.143558 43 H 7.510346 1.076282 9.768394 2.937898 8.441036 44 H 3.128021 8.504409 5.727346 8.732614 1.077061 45 H 9.000548 2.719318 11.276716 2.156614 9.517939 46 H 7.565211 4.027254 8.792131 2.139464 7.353716 47 H 10.826345 5.055485 13.115517 3.397027 10.980792 48 H 9.686298 5.882192 11.069595 3.398077 9.185507 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702888 5.016056 6.812682 6.247263 7.051863 34 H 6.926199 6.456181 8.163872 7.768183 8.539980 35 H 6.178237 4.575602 7.103725 5.757288 6.927357 36 H 7.653996 6.268858 8.694864 7.498364 8.630577 37 H 6.517111 5.458917 7.590485 6.699540 7.673559 38 H 6.893229 5.304876 7.759301 6.383242 7.540509 39 H 8.694846 6.926431 9.576411 7.997101 9.269959 40 H 11.122612 10.213012 12.353200 11.537614 12.547789 41 H 11.112819 9.388758 12.037314 10.458725 11.743643 42 H 9.189165 8.637604 10.351372 9.863682 10.662767 43 H 2.908290 4.307747 4.241278 5.305488 5.281415 44 H 9.824029 8.502526 10.603589 9.386966 10.406289 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370127 3.318766 0.000000 34 H 9.909970 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719848 4.512907 1.770738 37 H 8.970886 2.478189 4.894800 4.821658 1.768292 38 H 8.713365 4.021779 2.544921 3.482242 3.454397 39 H 10.416460 4.278497 4.487972 4.651810 3.448743 40 H 13.901054 4.516154 6.118425 4.701617 6.456065 41 H 12.881615 5.766060 6.551630 6.204166 5.486910 42 H 11.964017 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596263 5.166213 5.904581 44 H 11.432355 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834523 5.858999 6.894120 6.664565 46 H 4.584599 5.546141 4.578366 5.999172 3.685739 47 H 2.667720 8.937571 7.673783 8.976747 8.131232 48 H 2.667347 8.015248 6.766807 8.330690 5.952922 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061705 4.609044 2.381088 0.000000 40 H 4.977731 6.181757 5.966490 4.938706 0.000000 41 H 4.436611 6.201638 4.705818 2.493313 4.286128 42 H 6.206950 6.988944 4.556935 5.337552 4.233848 43 H 6.830304 5.665771 6.565509 8.234414 9.341153 44 H 7.102118 8.264602 3.738352 4.569104 6.585327 45 H 7.989534 6.769632 7.381974 9.192505 11.158739 46 H 5.410884 4.803186 4.449719 5.924751 9.460687 47 H 9.690124 8.521475 8.767002 10.624905 13.251731 48 H 7.718274 7.075739 6.508732 7.981324 11.877486 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392872 7.468865 0.000000 44 H 5.468300 4.156283 9.291930 0.000000 45 H 11.550391 9.158387 2.244358 10.207865 0.000000 46 H 8.378429 8.120499 4.776498 7.796914 4.282069 47 H 13.082082 11.137512 4.688859 11.499862 2.448300 48 H 10.402224 10.322502 6.323702 9.440387 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900743 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066243998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668081973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2776 2557. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 2 cycles NFock= 2 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000661 -0.000003224 -0.000002094 2 9 0.000000390 -0.000003336 -0.000000859 3 9 0.000000087 0.000000004 -0.000000530 4 8 -0.000000245 0.000001412 0.000000631 5 7 -0.000000424 -0.000001720 0.000002817 6 7 0.000000230 0.000000128 -0.000001433 7 7 -0.000000886 -0.000000230 0.000004153 8 7 -0.000000965 -0.000001977 0.000005019 9 7 -0.000000437 0.000004810 0.000000391 10 6 -0.000000011 -0.000000284 0.000000048 11 6 0.000000496 -0.000000606 -0.000001805 12 6 -0.000000211 -0.000001739 0.000001350 13 6 -0.000000004 -0.000000228 -0.000000168 14 6 0.000000597 0.000001011 -0.000003087 15 6 0.000000382 -0.000001085 -0.000001681 16 6 0.000000309 -0.000001720 -0.000000541 17 6 -0.000000084 0.000001399 0.000000216 18 6 0.000000423 -0.000000628 -0.000001260 19 6 0.000000275 -0.000001713 -0.000000649 20 6 -0.000000078 0.000001514 -0.000000006 21 6 -0.000000505 -0.000003020 0.000003626 22 6 0.000000514 -0.000002512 -0.000001658 23 6 0.000000066 -0.000000061 -0.000000410 24 6 0.000000146 0.000000495 -0.000001000 25 6 -0.000001138 -0.000000626 0.000005144 26 6 0.000000277 -0.000000177 -0.000001026 27 6 -0.000000039 0.000002325 -0.000000602 28 6 0.000000089 0.000000920 -0.000000672 29 6 -0.000000195 0.000003440 -0.000000250 30 6 -0.000000172 0.000002718 -0.000000212 31 6 -0.000000166 0.000003929 0.000000018 32 1 0.000000648 -0.000001806 -0.000002398 33 1 -0.000000270 -0.000001642 0.000001651 34 1 0.000000052 -0.000003159 0.000000770 35 1 0.000000415 0.000002198 -0.000002594 36 1 0.000000603 0.000001331 -0.000003189 37 1 0.000000911 0.000000719 -0.000004427 38 1 -0.000000496 0.000001405 0.000001896 39 1 -0.000000290 0.000002600 0.000000471 40 1 0.000000405 -0.000002923 -0.000001010 41 1 -0.000000246 0.000002762 0.000000235 42 1 -0.000000423 -0.000004218 0.000003137 43 1 0.000000602 -0.000003413 -0.000001690 44 1 -0.000001381 0.000000432 0.000006224 45 1 0.000000389 -0.000001601 -0.000001333 46 1 -0.000000079 0.000002856 -0.000000555 47 1 0.000000120 0.000000374 -0.000000726 48 1 -0.000000339 0.000004862 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000027 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 48 Trust test= 0.00D+00 RLast= 1.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00230 0.00343 0.00360 0.00621 Eigenvalues --- 0.00826 0.00994 0.01285 0.01416 0.01609 Eigenvalues --- 0.01711 0.01866 0.01924 0.02114 0.02123 Eigenvalues --- 0.02180 0.02188 0.02206 0.02224 0.02232 Eigenvalues --- 0.02235 0.02243 0.02257 0.02270 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02493 Eigenvalues --- 0.02538 0.02598 0.03151 0.03257 0.04036 Eigenvalues --- 0.04908 0.05038 0.05157 0.05305 0.05578 Eigenvalues --- 0.05672 0.05748 0.06018 0.06382 0.06462 Eigenvalues --- 0.07522 0.08206 0.08615 0.09368 0.12561 Eigenvalues --- 0.14861 0.15280 0.15581 0.15967 0.15983 Eigenvalues --- 0.15988 0.16001 0.16002 0.16003 0.16008 Eigenvalues --- 0.16021 0.16047 0.16074 0.16495 0.17119 Eigenvalues --- 0.17990 0.19669 0.20545 0.21909 0.22169 Eigenvalues --- 0.22699 0.22865 0.23099 0.23961 0.24026 Eigenvalues --- 0.24276 0.24479 0.24737 0.24983 0.25077 Eigenvalues --- 0.25257 0.25870 0.26159 0.27045 0.27887 Eigenvalues --- 0.28519 0.29456 0.29869 0.30185 0.31930 Eigenvalues --- 0.32740 0.33257 0.34160 0.34643 0.34974 Eigenvalues --- 0.34996 0.35041 0.35308 0.35388 0.35838 Eigenvalues --- 0.35934 0.35944 0.35985 0.36023 0.36060 Eigenvalues --- 0.36148 0.36300 0.36456 0.36515 0.36833 Eigenvalues --- 0.37576 0.41391 0.41912 0.42360 0.42965 Eigenvalues --- 0.43520 0.44966 0.45557 0.46325 0.46826 Eigenvalues --- 0.47131 0.47413 0.47936 0.48160 0.48306 Eigenvalues --- 0.48521 0.49688 0.50030 0.51548 0.52533 Eigenvalues --- 0.53532 0.53774 0.55776 0.57444 0.61557 Eigenvalues --- 0.65807 0.66620 1.28561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.09250822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.67431471D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81256 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30988 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 0.00000 0.00000 -0.00001 -0.00001 -0.16933 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95882 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95813 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93771 D53 2.20358 0.00000 0.00000 -0.00001 -0.00001 2.20357 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 -0.00000 0.00000 -0.00002 -0.00002 1.84481 D64 -1.29074 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00002 -0.00002 -2.27494 D66 0.87270 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00002 -0.00002 -0.18640 D68 2.96124 0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07003 -0.00000 0.00000 -0.00007 -0.00007 -3.07010 D90 0.07127 -0.00000 0.00000 -0.00007 -0.00007 0.07120 D91 0.07356 -0.00000 0.00000 -0.00008 -0.00008 0.07348 D92 -3.06833 -0.00000 0.00000 -0.00008 -0.00008 -3.06841 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000354 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.341494D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746707 -1.564418 2.599769 2 9 0 -3.557542 -0.955224 1.729960 3 9 0 -6.923253 -0.957181 -1.512652 4 8 0 -0.782800 0.323036 -1.210277 5 7 0 -2.190488 1.985938 0.815560 6 7 0 1.565193 -1.041339 0.233698 7 7 0 -1.982650 2.729257 -0.292290 8 7 0 -3.806315 3.454623 0.811024 9 7 0 8.667024 0.760995 -1.745556 10 6 0 -1.503980 -0.181563 -0.113328 11 6 0 -0.863016 -1.542976 0.272740 12 6 0 -1.380926 0.814002 1.059688 13 6 0 -2.968600 -0.394079 -0.487068 14 6 0 -0.774498 -2.470696 -0.935659 15 6 0 0.493439 -1.360959 0.887036 16 6 0 -3.929607 -0.773117 0.443001 17 6 0 -3.407211 -0.213322 -1.795954 18 6 0 2.658351 -0.932574 1.061953 19 6 0 -5.260547 -0.969052 0.133865 20 6 0 -4.733952 -0.399428 -2.159453 21 6 0 -3.286295 2.421608 1.449562 22 6 0 2.399020 -1.179747 2.382806 23 6 0 -5.637144 -0.774500 -1.182864 24 6 0 3.955756 -0.572923 0.480565 25 6 0 -2.976699 3.597029 -0.247116 26 6 0 5.120952 -0.528640 1.253766 27 6 0 4.037006 -0.265529 -0.881540 28 6 0 6.333017 -0.185235 0.687646 29 6 0 5.244374 0.078496 -1.459356 30 6 0 6.401087 0.120823 -0.675775 31 6 0 7.651105 0.474161 -1.265738 32 1 0 -1.516347 -1.984676 1.025782 33 1 0 -0.338598 1.115785 1.145194 34 1 0 -1.705208 0.377027 1.998924 35 1 0 -0.101483 -2.047657 -1.677038 36 1 0 -1.756165 -2.607068 -1.386177 37 1 0 -0.393822 -3.444371 -0.632727 38 1 0 -1.026786 1.259161 -1.300710 39 1 0 -2.679458 0.074558 -2.539651 40 1 0 -5.971757 -1.258742 0.891660 41 1 0 -5.066924 -0.258331 -3.176675 42 1 0 -3.653734 1.967956 2.354750 43 1 0 3.073730 -1.158474 3.221077 44 1 0 -3.098703 4.356367 -1.001158 45 1 0 5.086013 -0.768698 2.306812 46 1 0 3.137267 -0.299854 -1.477193 47 1 0 7.227822 -0.154688 1.292017 48 1 0 5.298243 0.315054 -2.512119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433311 0.000000 3 F 8.724049 4.673601 0.000000 4 O 4.518665 4.240064 6.279773 0.000000 5 N 4.941209 3.369777 6.039999 2.975037 0.000000 6 N 2.557699 5.337474 8.666634 3.075655 4.858817 7 N 5.852269 4.488339 6.284001 2.841169 1.350205 8 N 7.008594 4.511439 5.880374 4.799389 2.183564 9 N 9.328495 12.824377 15.686399 9.475099 11.222538 10 C 3.786658 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119201 6.344860 2.384906 3.809209 12 C 3.543382 2.883935 6.361714 2.398238 1.445137 13 C 4.970087 2.361557 4.124099 2.411432 2.822548 14 C 3.954068 4.140956 6.358525 2.807209 4.993334 15 C 1.743272 4.157594 7.805694 2.977138 4.290722 16 C 5.210155 1.351983 3.580556 3.719849 3.282639 17 C 6.197005 3.606257 3.605016 2.741939 3.624522 18 C 2.533474 6.251726 9.921509 4.310581 5.664774 19 C 6.520908 2.334081 2.340032 4.850404 4.315313 20 C 7.351532 4.101266 2.349995 4.127286 4.583654 21 C 5.785887 3.399293 5.780865 4.212628 1.338865 22 C 1.710317 5.996437 10.105885 5.029174 5.791494 23 C 7.462295 3.583567 1.340227 4.976946 4.846974 24 C 3.971408 7.626060 11.066771 5.110343 6.666057 25 C 6.972019 4.996921 6.157736 4.057081 2.083992 26 C 4.692396 8.702011 12.365258 6.453770 7.744177 27 C 4.963133 8.060569 11.000181 4.866725 6.836003 28 C 6.063432 9.975092 13.459789 7.382093 8.796618 29 C 6.277314 9.418813 12.211741 6.037273 8.005670 30 C 6.748424 10.301443 13.394047 7.206581 8.917280 31 C 8.171209 11.689787 14.646557 8.435441 10.172228 32 H 2.788453 2.392094 6.060860 3.295995 4.032918 33 H 3.236845 3.872032 7.397231 2.524681 2.072516 34 H 3.184668 2.297471 6.429562 3.339570 2.055345 35 H 4.386802 4.974474 6.910333 2.510427 5.181397 36 H 4.820711 3.960286 5.425581 3.092555 5.111946 37 H 3.909484 4.667683 7.042290 3.831217 5.900322 38 H 5.131434 4.526940 6.302811 0.971615 2.522104 39 H 6.390500 4.478958 4.486537 2.329439 3.892288 40 H 6.938936 2.573578 2.603267 5.817683 4.983144 41 H 8.298884 5.180633 2.589078 4.749571 5.408194 42 H 5.648149 2.990752 5.848331 4.863892 2.123798 43 H 2.442508 6.799890 11.062928 6.058431 6.586792 44 H 7.925248 5.990204 6.566781 4.655631 3.121579 45 H 4.421376 8.664791 12.603425 6.928547 7.922078 46 H 4.892394 7.452235 10.082033 3.978210 6.234303 47 H 6.760356 10.823897 14.448637 8.405937 9.670257 48 H 7.097907 9.901200 12.328118 6.218837 8.363396 6 7 8 9 10 6 N 0.000000 7 N 5.203965 0.000000 8 N 7.028519 2.251491 0.000000 9 N 7.589589 10.927104 13.014450 0.000000 10 C 3.206160 2.955339 4.401934 10.344173 0.000000 11 C 2.479791 4.452507 5.824840 10.010168 1.553489 12 C 3.578291 2.420356 3.594054 10.432330 1.543457 13 C 4.636132 3.281046 4.147206 11.760345 1.526419 14 C 2.980706 5.377088 6.881295 10.012097 2.539390 15 C 1.295247 4.924601 6.456275 8.845379 2.526140 16 C 5.505322 4.074054 4.245518 12.877049 2.557949 17 C 5.434142 3.598493 4.517681 12.113587 2.540576 18 C 1.375802 6.064807 7.816801 6.845030 4.389796 19 C 6.826852 4.960212 4.705553 14.159891 3.846171 20 C 6.768933 4.565592 4.953580 13.457491 3.829727 21 C 6.083359 2.197314 1.321087 12.483919 3.520763 22 C 2.309348 6.452557 7.902789 7.752272 4.739248 23 C 7.345169 5.140502 5.021256 14.397347 4.310281 24 C 2.448500 6.838595 8.751005 5.378754 5.505869 25 C 6.509564 1.320303 1.352110 12.077446 4.057655 26 C 3.734544 7.966514 9.785627 4.820136 6.773414 27 C 2.820550 6.749239 8.844320 4.820512 5.594616 28 C 4.865298 8.865938 10.773571 3.501916 7.877823 29 C 4.202004 7.785786 9.923096 3.501750 6.886197 30 C 5.056049 8.788517 10.840472 2.586257 7.930818 31 C 6.448517 9.941947 12.019508 1.159565 9.250601 32 H 3.318609 4.916901 5.905594 10.905048 2.132824 33 H 3.018017 2.715247 4.196057 9.464858 2.150606 34 H 3.977852 3.295395 3.911183 11.034118 2.194112 35 H 2.727893 5.317446 7.084583 9.207603 2.809714 36 H 4.013343 5.451996 6.765716 10.959739 2.750785 37 H 3.219161 6.383883 7.831069 10.050991 3.485418 38 H 3.790127 2.022813 4.123743 9.716790 1.926986 39 H 5.191700 3.547337 4.890979 11.394930 2.708208 40 H 7.568737 5.763579 5.187624 15.010934 4.704396 41 H 7.498581 5.172823 5.592576 13.845882 4.699421 42 H 6.386855 3.221634 2.148615 13.041102 3.915774 43 H 3.348707 7.281839 8.626936 7.722483 5.747003 44 H 7.239615 2.096558 2.144263 12.325306 4.891237 45 H 4.094913 8.304037 9.957275 5.620078 7.044843 46 H 2.438927 6.065728 8.218598 5.636988 4.838935 47 H 5.828513 9.780592 11.619409 3.483766 8.844213 48 H 4.828558 7.985450 10.187892 3.483557 7.229873 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054121 0.000000 15 C 1.500153 2.876371 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838905 4.483978 17 C 3.538418 3.649098 1.392205 3.573097 4.871403 18 C 3.659983 4.400716 5.861060 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850098 5.816288 20 C 4.712474 4.803963 2.431742 4.633045 6.126276 21 C 4.793237 2.523257 3.432137 5.994418 5.376861 22 C 3.901948 4.473664 6.137165 4.769694 2.429281 23 C 5.049914 5.066337 2.783879 5.155921 6.497112 24 C 4.919833 5.544288 6.993926 5.289852 3.574054 25 C 5.581896 3.464025 3.998323 6.491616 6.157094 26 C 6.148103 6.641895 8.275835 6.581906 4.716050 27 C 5.193694 5.855574 7.017881 5.293039 4.109099 28 C 7.334746 7.787285 9.377827 7.640367 5.960097 29 C 6.552064 7.126090 8.283816 6.557397 5.490808 30 C 7.512329 8.003253 9.385721 7.633644 6.287953 31 C 8.884031 9.332775 10.683552 8.931512 7.696381 32 H 1.090418 2.802157 2.632062 2.152628 2.108912 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715771 1.085482 2.893254 4.193749 3.015119 35 H 2.153199 4.161218 3.517201 1.086993 2.720287 36 H 2.163796 4.222178 2.678753 1.088685 3.432347 37 H 2.157618 4.687471 3.994368 1.088450 2.727181 38 H 3.217846 2.427975 2.676912 3.756161 3.736622 39 H 3.718255 3.897205 2.125164 3.560896 4.885710 40 H 5.153938 5.039863 3.415770 5.640871 6.466005 41 H 5.587630 5.716926 3.413997 5.323686 6.974752 42 H 4.944646 2.859100 3.758264 6.230444 5.516784 43 H 4.933407 5.329749 7.130524 5.814571 3.485204 44 H 6.436099 4.443669 4.779953 7.212144 7.011176 45 H 6.334659 6.773593 8.533633 6.910572 4.843374 46 H 4.539810 5.300048 6.186342 4.506408 3.702073 47 H 8.272118 8.666193 10.353235 8.623431 6.853541 48 H 7.012049 7.590656 8.540748 6.864678 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743589 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410760 4.182207 6.836636 4.138273 4.804055 22 C 6.631720 7.218610 1.368576 7.985681 8.492368 23 C 2.357779 2.379790 8.595315 1.383275 1.382085 24 C 7.887993 7.715253 1.466499 9.231325 9.083547 25 C 4.525756 4.135579 7.347432 5.119590 4.766198 26 C 9.090089 9.062548 2.502870 10.451012 10.430048 27 C 8.091908 7.500350 2.474430 9.379258 8.864576 28 C 10.282359 10.051920 3.768526 11.633218 11.429333 29 C 9.407770 8.663046 3.750570 10.676566 10.014267 30 C 10.429478 9.877710 4.258804 11.740401 11.245490 31 C 11.772356 11.092345 5.685476 13.067230 12.447953 32 H 2.762486 3.830829 4.305384 3.980708 4.797052 33 H 4.117811 4.453455 3.631034 5.440120 5.704008 34 H 2.948165 4.200765 4.651196 4.234478 5.202718 35 H 4.557801 3.782428 4.045018 5.573032 4.940562 36 H 3.381290 2.936646 5.318386 4.156238 3.786667 37 H 4.560105 4.568729 4.300794 5.513608 5.517182 38 H 3.949310 2.842516 4.895520 4.994764 4.151077 39 H 3.343298 1.079623 6.517521 3.859900 2.142466 40 H 2.146509 3.859154 8.637948 1.078886 3.402921 41 H 3.828910 2.159413 8.837446 3.391502 1.079592 42 H 3.353263 4.695433 7.065892 4.017486 5.210509 43 H 7.544066 8.250242 2.210291 8.889708 9.512421 44 H 5.393293 4.648541 8.085358 5.858492 5.160744 45 H 9.206259 9.448597 2.733143 10.574173 10.794239 46 H 7.338380 6.552807 2.660255 8.577097 7.901359 47 H 11.206762 11.074427 4.640916 12.568368 12.452172 48 H 9.750388 8.750828 4.615148 10.960757 10.063786 21 22 23 24 25 21 C 0.000000 22 C 6.794373 0.000000 23 C 4.761436 8.801032 0.000000 24 C 7.896422 2.531834 9.738140 0.000000 25 C 2.087146 7.657182 5.202294 8.122620 0.000000 26 C 8.912020 3.017878 11.033324 1.399100 9.211174 27 C 8.141590 3.764937 9.692215 1.398722 8.032055 28 C 9.995364 4.397607 12.129748 2.417551 10.092081 29 C 9.312587 4.943827 10.918401 2.418300 9.024170 30 C 10.181160 5.202205 12.082125 2.792498 10.010525 31 C 11.436438 6.605428 13.347044 4.219190 11.123853 32 H 4.767352 4.221318 4.829452 5.677519 5.908327 33 H 3.238323 3.780966 6.088319 4.662075 3.880036 34 H 2.642337 4.406314 5.187476 5.937536 4.126718 35 H 6.316089 4.846455 5.701638 4.826104 6.494153 36 H 5.972462 5.788614 4.296701 6.344172 6.424795 37 H 6.863821 4.692753 5.909592 5.329490 7.510077 38 H 3.744418 5.590412 5.040344 5.599571 3.221467 39 H 4.668053 7.182953 3.362987 7.318948 4.213297 40 H 4.589982 8.502921 2.156410 9.959661 5.817705 41 H 5.635139 9.353992 2.137022 9.740797 5.274008 42 H 1.077115 6.822365 4.895885 8.238506 3.143558 43 H 7.510337 1.076282 9.768390 2.937898 8.441022 44 H 3.128021 8.504395 5.727347 8.732629 1.077061 45 H 9.000471 2.719314 11.276700 2.156614 9.517849 46 H 7.565341 4.027259 8.792167 2.139464 7.353867 47 H 10.826300 5.055482 13.115509 3.397027 10.980736 48 H 9.686422 5.882195 11.069631 3.398078 9.185655 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421635 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447013 2.446711 1.426692 32 H 6.798953 6.118257 8.060076 7.492658 8.367447 33 H 5.702859 5.016133 6.812668 6.247337 7.051895 34 H 6.926179 6.456236 8.163862 7.768238 8.540004 35 H 6.178257 4.575576 7.103741 5.757265 6.927355 36 H 7.654012 6.268836 8.694877 7.498343 8.630574 37 H 6.517138 5.458863 7.590502 6.699490 7.673542 38 H 6.893204 5.304938 7.759287 6.383305 7.540533 39 H 8.694841 6.926463 9.576411 7.997135 9.269976 40 H 11.122605 10.213033 12.353197 11.537637 12.547800 41 H 11.112816 9.388783 12.037316 10.458752 11.743659 42 H 9.189139 8.637680 10.351360 9.863762 10.662805 43 H 2.908285 4.307751 4.241275 5.305492 5.281416 44 H 9.823986 8.502622 10.603563 9.387069 10.406331 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862375 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370163 3.318766 0.000000 34 H 9.909998 2.561311 1.772637 0.000000 35 H 8.162803 3.051400 4.246008 4.686547 0.000000 36 H 9.899758 2.502485 4.719849 4.512907 1.770738 37 H 8.970867 2.478190 4.894801 4.821660 1.768292 38 H 8.713394 4.021779 2.544918 3.482241 3.454396 39 H 10.416481 4.278502 4.487969 4.651808 3.448746 40 H 13.901067 4.516154 6.118426 4.701617 6.456060 41 H 12.881633 5.766065 6.551627 6.204163 5.486911 42 H 11.964061 4.685924 3.630338 2.540556 6.708126 43 H 6.614331 5.154681 4.596250 5.166204 5.904588 44 H 11.432406 6.842599 4.767220 5.174695 7.102934 45 H 4.570285 6.834530 5.858928 6.894068 6.664602 46 H 4.584599 5.546136 4.578491 5.999260 3.685683 47 H 2.667720 8.937574 7.673745 8.976719 8.131257 48 H 2.667347 8.015244 6.766910 8.330767 5.952882 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935356 4.792708 0.000000 39 H 3.061714 4.609051 2.381089 0.000000 40 H 4.977725 6.181754 5.966494 4.938706 0.000000 41 H 4.436617 6.201645 4.705820 2.493312 4.286128 42 H 6.206944 6.988943 4.556933 5.337540 4.233844 43 H 6.830307 5.665779 6.565496 8.234411 9.341149 44 H 7.102118 8.264601 3.738350 4.569094 6.585336 45 H 7.989567 6.769691 7.381919 9.192487 11.158722 46 H 5.410841 4.803093 4.449832 5.924803 9.460721 47 H 9.690146 8.521510 8.766970 10.624897 13.251721 48 H 7.718239 7.075662 6.508827 7.981372 11.877518 41 42 43 44 45 41 H 0.000000 42 H 6.127815 0.000000 43 H 10.392869 7.468859 0.000000 44 H 5.468291 4.156283 9.291914 0.000000 45 H 11.550378 9.158317 2.244347 10.207769 0.000000 46 H 8.378467 8.120618 4.776505 7.797071 4.282069 47 H 13.082077 11.137473 4.688853 11.499800 2.448298 48 H 10.402263 10.322615 6.323708 9.440546 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900753 0.0620328 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4060764933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3662602885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1396. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1330 229. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000619 -0.000003352 -0.000001910 2 9 0.000000414 -0.000003339 -0.000000813 3 9 0.000000240 0.000000019 -0.000000470 4 8 -0.000000123 0.000001313 0.000000614 5 7 -0.000000744 -0.000001855 0.000002922 6 7 0.000000463 0.000000108 -0.000001449 7 7 -0.000000611 -0.000000081 0.000003767 8 7 -0.000000933 -0.000002476 0.000005141 9 7 -0.000000329 0.000004832 0.000000295 10 6 0.000000139 -0.000000198 -0.000000063 11 6 0.000000365 -0.000000676 -0.000001864 12 6 -0.000000168 -0.000001783 0.000001352 13 6 0.000000059 -0.000000201 -0.000000051 14 6 0.000000601 0.000000947 -0.000003145 15 6 0.000000540 -0.000000911 -0.000001677 16 6 0.000000012 -0.000001798 -0.000000486 17 6 -0.000000227 0.000001377 -0.000000005 18 6 0.000000073 -0.000000733 -0.000001472 19 6 0.000000420 -0.000001666 -0.000000658 20 6 -0.000000146 0.000001472 0.000000085 21 6 -0.000000670 -0.000002605 0.000003932 22 6 0.000000598 -0.000002395 -0.000001629 23 6 0.000000001 -0.000000044 -0.000000536 24 6 0.000000340 0.000000517 -0.000000927 25 6 -0.000001160 -0.000000481 0.000005231 26 6 0.000000178 -0.000000240 -0.000000975 27 6 -0.000000014 0.000002393 -0.000000697 28 6 0.000000097 0.000000856 -0.000000586 29 6 -0.000000263 0.000003465 -0.000000225 30 6 -0.000000076 0.000002762 -0.000000419 31 6 -0.000000454 0.000003874 0.000000250 32 1 0.000000578 -0.000001819 -0.000002360 33 1 -0.000000231 -0.000001605 0.000001690 34 1 0.000000034 -0.000003193 0.000000765 35 1 0.000000428 0.000002215 -0.000002591 36 1 0.000000622 0.000001350 -0.000003159 37 1 0.000000896 0.000000749 -0.000004411 38 1 -0.000000590 0.000001424 0.000001923 39 1 -0.000000256 0.000002616 0.000000491 40 1 0.000000401 -0.000002914 -0.000001021 41 1 -0.000000227 0.000002757 0.000000237 42 1 -0.000000327 -0.000004176 0.000002951 43 1 0.000000614 -0.000003429 -0.000001707 44 1 -0.000001346 0.000000414 0.000006179 45 1 0.000000390 -0.000001610 -0.000001383 46 1 -0.000000044 0.000002886 -0.000000511 47 1 0.000000162 0.000000342 -0.000000707 48 1 -0.000000350 0.000004894 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006179 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000054 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 49 DE= -1.14D-11 DEPred=-1.34D-11 R= 8.47D-01 Trust test= 8.47D-01 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00247 0.00340 0.00363 0.00626 Eigenvalues --- 0.00819 0.00994 0.01277 0.01427 0.01609 Eigenvalues --- 0.01712 0.01866 0.01925 0.02115 0.02122 Eigenvalues --- 0.02180 0.02188 0.02207 0.02224 0.02232 Eigenvalues --- 0.02235 0.02243 0.02257 0.02272 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02491 Eigenvalues --- 0.02538 0.02597 0.03150 0.03257 0.04022 Eigenvalues --- 0.04918 0.05046 0.05156 0.05273 0.05579 Eigenvalues --- 0.05671 0.05747 0.06021 0.06376 0.06458 Eigenvalues --- 0.07529 0.08203 0.08648 0.09354 0.12552 Eigenvalues --- 0.14810 0.15263 0.15578 0.15972 0.15984 Eigenvalues --- 0.15990 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16023 0.16048 0.16073 0.16517 0.17119 Eigenvalues --- 0.17959 0.19659 0.20457 0.21888 0.22163 Eigenvalues --- 0.22640 0.22854 0.23105 0.23946 0.24086 Eigenvalues --- 0.24289 0.24485 0.24736 0.24976 0.25077 Eigenvalues --- 0.25263 0.25877 0.26210 0.26982 0.27836 Eigenvalues --- 0.28477 0.29457 0.29747 0.30131 0.31806 Eigenvalues --- 0.32751 0.33216 0.34176 0.34644 0.34974 Eigenvalues --- 0.34993 0.35041 0.35308 0.35379 0.35843 Eigenvalues --- 0.35932 0.35946 0.35981 0.36023 0.36061 Eigenvalues --- 0.36149 0.36321 0.36456 0.36516 0.36837 Eigenvalues --- 0.37565 0.41407 0.41904 0.42352 0.42963 Eigenvalues --- 0.43518 0.44936 0.45469 0.46304 0.46850 Eigenvalues --- 0.47138 0.47415 0.47981 0.48150 0.48308 Eigenvalues --- 0.48547 0.49731 0.50018 0.51550 0.52521 Eigenvalues --- 0.53531 0.53777 0.55787 0.57435 0.61395 Eigenvalues --- 0.65797 0.66626 1.28545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.52979670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37830 0.62170 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 -0.00000 2.49649 R14 2.55512 0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 -0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13793 0.00000 -0.00000 0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81256 0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30988 0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 -0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00001 1.97096 D14 -2.23647 0.00000 0.00000 0.00000 0.00001 -2.23646 D15 -0.16933 0.00000 0.00000 0.00000 0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 -0.00000 0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 0.00000 0.00000 -3.04001 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95813 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93771 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20357 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84481 0.00000 0.00001 0.00000 0.00002 1.84482 D64 -1.29075 0.00000 0.00001 0.00000 0.00001 -1.29074 D65 -2.27494 0.00000 0.00001 0.00000 0.00002 -2.27492 D66 0.87269 0.00000 0.00001 0.00000 0.00001 0.87270 D67 -0.18640 0.00000 0.00001 0.00000 0.00002 -0.18638 D68 2.96123 0.00000 0.00001 0.00000 0.00001 2.96124 D69 0.00562 0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07010 0.00000 0.00005 -0.00000 0.00004 -3.07005 D90 0.07120 0.00000 0.00005 -0.00000 0.00004 0.07124 D91 0.07348 0.00000 0.00005 -0.00000 0.00005 0.07353 D92 -3.06841 0.00000 0.00005 -0.00000 0.00005 -3.06836 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00001 -0.00000 0.00001 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00001 -0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13458 D112 -0.00411 0.00000 -0.00000 0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.590905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564435 2.599774 2 9 0 -3.557541 -0.955201 1.729968 3 9 0 -6.923256 -0.957181 -1.512640 4 8 0 -0.782798 0.323018 -1.210287 5 7 0 -2.190476 1.985941 0.815541 6 7 0 1.565189 -1.041342 0.233704 7 7 0 -1.982642 2.729250 -0.292317 8 7 0 -3.806294 3.454635 0.811004 9 7 0 8.667008 0.761035 -1.745550 10 6 0 -1.503978 -0.181570 -0.113332 11 6 0 -0.863019 -1.542982 0.272746 12 6 0 -1.380917 0.814004 1.059676 13 6 0 -2.968599 -0.394083 -0.487067 14 6 0 -0.774502 -2.470711 -0.935646 15 6 0 0.493436 -1.360965 0.887042 16 6 0 -3.929607 -0.773106 0.443007 17 6 0 -3.407211 -0.213340 -1.795955 18 6 0 2.658349 -0.932582 1.061957 19 6 0 -5.260547 -0.969039 0.133874 20 6 0 -4.733953 -0.399445 -2.159450 21 6 0 -3.286274 2.421624 1.449548 22 6 0 2.399021 -1.179762 2.382810 23 6 0 -5.637146 -0.774501 -1.182856 24 6 0 3.955752 -0.572924 0.480570 25 6 0 -2.976685 3.597027 -0.247144 26 6 0 5.120958 -0.528695 1.253757 27 6 0 4.036988 -0.265466 -0.881522 28 6 0 6.333020 -0.185281 0.687639 29 6 0 5.244352 0.078570 -1.459337 30 6 0 6.401076 0.120843 -0.675769 31 6 0 7.651091 0.474192 -1.265731 32 1 0 -1.516352 -1.984673 1.025791 33 1 0 -0.338587 1.115784 1.145178 34 1 0 -1.705199 0.377037 1.998916 35 1 0 -0.101484 -2.047681 -1.677026 36 1 0 -1.756169 -2.607082 -1.386165 37 1 0 -0.393833 -3.444386 -0.632706 38 1 0 -1.026784 1.259142 -1.300729 39 1 0 -2.679457 0.074528 -2.539657 40 1 0 -5.971758 -1.258716 0.891674 41 1 0 -5.066925 -0.258359 -3.176674 42 1 0 -3.653710 1.967982 2.354742 43 1 0 3.073731 -1.158490 3.221080 44 1 0 -3.098691 4.356358 -1.001193 45 1 0 5.086030 -0.768808 2.306791 46 1 0 3.137239 -0.299749 -1.477164 47 1 0 7.227835 -0.154777 1.291998 48 1 0 5.298211 0.315179 -2.512089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433315 0.000000 3 F 8.724050 4.673601 0.000000 4 O 4.518675 4.240064 6.279773 0.000000 5 N 4.941225 3.369771 6.040000 2.975038 0.000000 6 N 2.557699 5.337470 8.666631 3.075651 4.858806 7 N 5.852287 4.488331 6.283998 2.841169 1.350205 8 N 7.008608 4.511433 5.880382 4.799393 2.183564 9 N 9.328494 12.824362 15.686390 9.475082 11.222501 10 C 3.786667 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543397 2.883932 6.361716 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411432 2.822548 14 C 3.954062 4.140962 6.358527 2.807209 4.993334 15 C 1.743271 4.157593 7.805693 2.977140 4.290720 16 C 5.210159 1.351983 3.580555 3.719849 3.282636 17 C 6.197010 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251722 9.921507 4.310582 5.664768 19 C 6.520910 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583658 21 C 5.785899 3.399289 5.780875 4.212632 1.338865 22 C 1.710317 5.996437 10.105885 5.029181 5.791501 23 C 7.462297 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626054 11.066768 5.110338 6.666041 25 C 6.972036 4.996913 6.157736 4.057083 2.083992 26 C 4.692396 8.702013 12.365260 6.453779 7.744191 27 C 4.963132 8.060550 11.000169 4.866696 6.835946 28 C 6.063432 9.975090 13.459789 7.382097 8.796621 29 C 6.277312 9.418793 12.211728 6.037244 8.005611 30 C 6.748423 10.301431 13.394040 7.206568 8.917250 31 C 8.171208 11.689774 14.646549 8.435426 10.172194 32 H 2.788452 2.392097 6.060856 3.295995 4.032918 33 H 3.236864 3.872030 7.397232 2.524681 2.072516 34 H 3.184680 2.297469 6.429563 3.339570 2.055345 35 H 4.386795 4.974480 6.910339 2.510428 5.181398 36 H 4.820707 3.960295 5.425583 3.092551 5.111946 37 H 3.909472 4.667688 7.042289 3.831217 5.900321 38 H 5.131450 4.526937 6.302807 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892294 40 H 6.938937 2.573578 2.603267 5.817683 4.983141 41 H 8.298886 5.180633 2.589078 4.749571 5.408200 42 H 5.648158 2.990751 5.848347 4.863895 2.123798 43 H 2.442509 6.799891 11.062928 6.058440 6.586800 44 H 7.925266 5.990195 6.566778 4.655633 3.121579 45 H 4.421377 8.664801 12.603431 6.928568 7.922121 46 H 4.892391 7.452207 10.082016 3.978159 6.234214 47 H 6.760357 10.823901 14.448641 8.405948 9.670277 48 H 7.097906 9.901174 12.328100 6.218795 8.363312 6 7 8 9 10 6 N 0.000000 7 N 5.203956 0.000000 8 N 7.028507 2.251491 0.000000 9 N 7.589587 10.927066 13.014404 0.000000 10 C 3.206155 2.955338 4.401936 10.344157 0.000000 11 C 2.479791 4.452506 5.824841 10.010166 1.553489 12 C 3.578279 2.420356 3.594054 10.432301 1.543457 13 C 4.636128 3.281043 4.147211 11.760332 1.526419 14 C 2.980710 5.377087 6.881299 10.012104 2.539390 15 C 1.295247 4.924603 6.456274 8.845377 2.526141 16 C 5.505319 4.074048 4.245518 12.877036 2.557949 17 C 5.434139 3.598494 4.517693 12.113575 2.540576 18 C 1.375802 6.064805 7.816794 6.845029 4.389794 19 C 6.826849 4.960206 4.705555 14.159879 3.846171 20 C 6.768930 4.565592 4.953594 13.457481 3.829727 21 C 6.083347 2.197314 1.321087 12.483876 3.520766 22 C 2.309349 6.452569 7.902794 7.752271 4.739252 23 C 7.345167 5.140499 5.021264 14.397336 4.310281 24 C 2.448499 6.838583 8.750987 5.378753 5.505863 25 C 6.509554 1.320303 1.352110 12.077403 4.057655 26 C 3.734543 7.966535 9.785642 4.820136 6.773419 27 C 2.820550 6.749179 8.844256 4.820512 5.594591 28 C 4.865297 8.865948 10.773574 3.501916 7.877824 29 C 4.202003 7.785722 9.923027 3.501749 6.886172 30 C 5.056047 8.788489 10.840437 2.586257 7.930805 31 C 6.448516 9.941913 12.019466 1.159565 9.250586 32 H 3.318610 4.916900 5.905594 10.905048 2.132824 33 H 3.018002 2.715249 4.196056 9.464824 2.150606 34 H 3.977840 3.295395 3.911182 11.034090 2.194111 35 H 2.727894 5.317446 7.084588 9.207607 2.809715 36 H 4.013345 5.451993 6.765721 10.959744 2.750784 37 H 3.219170 6.383882 7.831071 10.051011 3.485418 38 H 3.790123 2.022814 4.123746 9.716768 1.926986 39 H 5.191697 3.547342 4.890993 11.394918 2.708208 40 H 7.568735 5.763572 5.187622 15.010923 4.704396 41 H 7.498578 5.172826 5.592593 13.845873 4.699421 42 H 6.386841 3.221634 2.148615 13.041058 3.915777 43 H 3.348707 7.281853 8.626943 7.722482 5.747008 44 H 7.239607 2.096557 2.144263 12.325262 4.891237 45 H 4.094909 8.304089 9.957323 5.620079 7.044859 46 H 2.438928 6.065630 8.218502 5.636988 4.838894 47 H 5.828511 9.780621 11.619433 3.483766 8.844220 48 H 4.828559 7.985357 10.187794 3.483556 7.229839 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483977 17 C 3.538415 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400709 5.861058 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850103 5.816287 20 C 4.712472 4.803966 2.431742 4.633044 6.126275 21 C 4.793238 2.523257 3.432143 5.994422 5.376859 22 C 3.901948 4.473670 6.137168 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155923 6.497111 24 C 4.919833 5.544274 6.993921 5.289855 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148101 6.641905 8.275840 6.581897 4.716048 27 C 5.193693 5.855527 7.017861 5.293059 4.109099 28 C 7.334744 7.787286 9.377828 7.640361 5.960095 29 C 6.552063 7.126043 8.283796 6.557415 5.490807 30 C 7.512328 8.003228 9.385710 7.633650 6.287952 31 C 8.884029 9.332747 10.683540 8.931519 7.696380 32 H 1.090418 2.802158 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715770 1.085482 2.893254 4.193748 3.015114 35 H 2.153199 4.161218 3.517205 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736626 39 H 3.718252 3.897208 2.125164 3.560891 4.885710 40 H 5.153940 5.039862 3.415770 5.640877 6.466004 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944647 2.859099 3.758273 6.230449 5.516780 43 H 4.933407 5.329756 7.130528 5.814567 3.485204 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334656 6.773625 8.533645 6.910550 4.843372 46 H 4.539810 5.299976 6.186311 4.506444 3.702073 47 H 8.272116 8.666206 10.353241 8.623419 6.853540 48 H 7.012048 7.590592 8.540720 6.864707 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743588 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410763 4.182219 6.836627 4.138278 4.804069 22 C 6.631721 7.218613 1.368576 7.985681 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715250 1.466499 9.231320 9.083544 25 C 4.525752 4.135586 7.347429 5.119586 4.766204 26 C 9.090092 9.062552 2.502870 10.451014 10.430051 27 C 8.091891 7.500333 2.474429 9.379243 8.864562 28 C 10.282358 10.051921 3.768526 11.633217 11.429334 29 C 9.407751 8.663029 3.750569 10.676550 10.014252 30 C 10.429468 9.877701 4.258803 11.740393 11.245483 31 C 11.772345 11.092334 5.685475 13.067219 12.447944 32 H 2.762486 3.830824 4.305384 3.980706 4.797047 33 H 4.117811 4.453457 3.631027 5.440120 5.704010 34 H 2.948164 4.200766 4.651187 4.234478 5.202720 35 H 4.557807 3.782430 4.045016 5.573039 4.940565 36 H 3.381297 2.936642 5.318385 4.156245 3.786664 37 H 4.560108 4.568725 4.300797 5.513610 5.517178 38 H 3.949307 2.842513 4.895523 4.994760 4.151074 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353269 4.695447 7.065880 4.017496 5.210525 43 H 7.544067 8.250246 2.210291 8.889709 9.512423 44 H 5.393286 4.648546 8.085356 5.858486 5.160747 45 H 9.206270 9.448608 2.733142 10.574181 10.794249 46 H 7.338353 6.552779 2.660254 8.577075 7.901337 47 H 11.206767 11.074434 4.640916 12.568372 12.452178 48 H 9.750363 8.750802 4.615148 10.960735 10.063765 21 22 23 24 25 21 C 0.000000 22 C 6.794376 0.000000 23 C 4.761446 8.801033 0.000000 24 C 7.896403 2.531834 9.738136 0.000000 25 C 2.087146 7.657192 5.202295 8.122607 0.000000 26 C 8.912030 3.017879 11.033327 1.399100 9.211195 27 C 8.141530 3.764935 9.692202 1.398722 8.031992 28 C 9.995364 4.397608 12.129749 2.417551 10.092090 29 C 9.312524 4.943825 10.918387 2.418300 9.024101 30 C 10.181126 5.202204 12.082117 2.792497 10.010493 31 C 11.436398 6.605427 13.347035 4.219189 11.123815 32 H 4.767353 4.221318 4.829449 5.677519 5.908326 33 H 3.238321 3.780974 6.088320 4.662058 3.880037 34 H 2.642336 4.406316 5.187478 5.937522 4.126717 35 H 6.316094 4.846450 5.701644 4.826105 6.494157 36 H 5.972468 5.788611 4.296704 6.344173 6.424795 37 H 6.863823 4.692748 5.909592 5.329499 7.510078 38 H 3.744421 5.590425 5.040340 5.599567 3.221469 39 H 4.668066 7.182956 3.362987 7.318945 4.213308 40 H 4.589984 8.502920 2.156410 9.959657 5.817698 41 H 5.635154 9.353993 2.137023 9.740795 5.274017 42 H 1.077115 6.822363 4.895900 8.238485 3.143558 43 H 7.510341 1.076282 9.768392 2.937898 8.441034 44 H 3.128021 8.504407 5.727345 8.732617 1.077061 45 H 9.000511 2.719316 11.276709 2.156614 9.517903 46 H 7.565252 4.027256 8.792146 2.139464 7.353767 47 H 10.826318 5.055483 13.115513 3.397027 10.980766 48 H 9.686334 5.882193 11.069611 3.398078 9.185554 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798951 6.118260 8.060075 7.492660 8.367447 33 H 5.702871 5.016076 6.812669 6.247281 7.051866 34 H 6.926185 6.456194 8.163860 7.768195 8.539980 35 H 6.178245 4.575595 7.103733 5.757282 6.927358 36 H 7.654003 6.268851 8.694870 7.498358 8.630578 37 H 6.517124 5.458902 7.590496 6.699527 7.673558 38 H 6.893221 5.304898 7.759296 6.383264 7.540517 39 H 8.694846 6.926445 9.576413 7.997116 9.269968 40 H 11.122607 10.213019 12.353196 11.537622 12.547792 41 H 11.112820 9.388770 12.037317 10.458738 11.743652 42 H 9.189144 8.637623 10.351355 9.863701 10.662769 43 H 2.908288 4.307748 4.241276 5.305489 5.281415 44 H 9.824010 8.502558 10.603575 9.386998 10.406299 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370131 3.318768 0.000000 34 H 9.909971 2.561311 1.772637 0.000000 35 H 8.162808 3.051400 4.246005 4.686546 0.000000 36 H 9.899763 2.502486 4.719848 4.512908 1.770738 37 H 8.970885 2.478189 4.894800 4.821658 1.768292 38 H 8.713374 4.021779 2.544921 3.482242 3.454396 39 H 10.416470 4.278497 4.487972 4.651810 3.448746 40 H 13.901057 4.516153 6.118425 4.701617 6.456067 41 H 12.881625 5.766059 6.551630 6.204165 5.486914 42 H 11.964020 4.685925 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596261 5.166208 5.904582 44 H 11.432367 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834525 5.858968 6.894094 6.664579 46 H 4.584599 5.546140 4.578403 5.999198 3.685721 47 H 2.667720 8.937572 7.673762 8.976728 8.131243 48 H 2.667347 8.015247 6.766835 8.330711 5.952910 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792708 0.000000 39 H 3.061704 4.609045 2.381088 0.000000 40 H 4.977734 6.181758 5.966490 4.938706 0.000000 41 H 4.436612 6.201639 4.705818 2.493313 4.286128 42 H 6.206953 6.988946 4.556936 5.337554 4.233852 43 H 6.830305 5.665773 6.565510 8.234415 9.341149 44 H 7.102117 8.264602 3.738352 4.569103 6.585326 45 H 7.989547 6.769656 7.381956 9.192500 11.158729 46 H 5.410869 4.803157 4.449759 5.924773 9.460700 47 H 9.690134 8.521492 8.766991 10.624905 13.251724 48 H 7.718263 7.075717 6.508765 7.981344 11.877498 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392872 7.468858 0.000000 44 H 5.468298 4.156283 9.291929 0.000000 45 H 11.550387 9.158350 2.244353 10.207827 0.000000 46 H 8.378446 8.120536 4.776501 7.796968 4.282069 47 H 13.082083 11.137484 4.688856 11.499835 2.448299 48 H 10.402243 10.322533 6.323704 9.440439 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900746 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064701950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666539950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2790 2597. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000655 -0.000003258 -0.000002013 2 9 0.000000406 -0.000003340 -0.000000811 3 9 0.000000117 0.000000010 -0.000000529 4 8 -0.000000223 0.000001356 0.000000633 5 7 -0.000000576 -0.000001718 0.000003022 6 7 0.000000266 0.000000132 -0.000001394 7 7 -0.000000811 -0.000000190 0.000003900 8 7 -0.000000964 -0.000002262 0.000005092 9 7 -0.000000394 0.000004822 0.000000369 10 6 0.000000008 -0.000000290 0.000000032 11 6 0.000000457 -0.000000639 -0.000001870 12 6 -0.000000150 -0.000001848 0.000001337 13 6 0.000000054 -0.000000217 -0.000000124 14 6 0.000000605 0.000001039 -0.000003099 15 6 0.000000454 -0.000001031 -0.000001733 16 6 0.000000229 -0.000001727 -0.000000568 17 6 -0.000000122 0.000001405 0.000000154 18 6 0.000000346 -0.000000668 -0.000001367 19 6 0.000000253 -0.000001708 -0.000000702 20 6 -0.000000109 0.000001504 0.000000018 21 6 -0.000000619 -0.000002833 0.000003633 22 6 0.000000518 -0.000002468 -0.000001634 23 6 0.000000088 -0.000000067 -0.000000370 24 6 0.000000183 0.000000500 -0.000000986 25 6 -0.000001083 -0.000000504 0.000005218 26 6 0.000000225 -0.000000194 -0.000001019 27 6 -0.000000031 0.000002327 -0.000000579 28 6 0.000000100 0.000000926 -0.000000721 29 6 -0.000000131 0.000003452 -0.000000218 30 6 -0.000000104 0.000002756 -0.000000305 31 6 -0.000000345 0.000003872 0.000000111 32 1 0.000000633 -0.000001814 -0.000002371 33 1 -0.000000241 -0.000001629 0.000001650 34 1 0.000000042 -0.000003152 0.000000781 35 1 0.000000402 0.000002189 -0.000002574 36 1 0.000000604 0.000001333 -0.000003183 37 1 0.000000910 0.000000723 -0.000004420 38 1 -0.000000513 0.000001447 0.000001897 39 1 -0.000000273 0.000002608 0.000000466 40 1 0.000000419 -0.000002921 -0.000001016 41 1 -0.000000238 0.000002764 0.000000236 42 1 -0.000000377 -0.000004194 0.000003056 43 1 0.000000595 -0.000003412 -0.000001686 44 1 -0.000001375 0.000000434 0.000006206 45 1 0.000000399 -0.000001603 -0.000001343 46 1 -0.000000076 0.000002863 -0.000000548 47 1 0.000000132 0.000000365 -0.000000714 48 1 -0.000000346 0.000004864 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000066 RMS 0.000000014 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 50 DE= 1.50D-11 DEPred=-2.59D-11 R=-5.79D-01 Trust test=-5.79D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00229 0.00341 0.00360 0.00619 Eigenvalues --- 0.00827 0.00995 0.01285 0.01417 0.01609 Eigenvalues --- 0.01717 0.01866 0.01924 0.02115 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02224 0.02233 Eigenvalues --- 0.02236 0.02244 0.02257 0.02271 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02493 Eigenvalues --- 0.02539 0.02596 0.03154 0.03259 0.04036 Eigenvalues --- 0.04920 0.05052 0.05161 0.05321 0.05588 Eigenvalues --- 0.05672 0.05749 0.06017 0.06391 0.06471 Eigenvalues --- 0.07533 0.08219 0.08635 0.09376 0.12569 Eigenvalues --- 0.14854 0.15301 0.15578 0.15969 0.15984 Eigenvalues --- 0.15990 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16023 0.16049 0.16076 0.16502 0.17123 Eigenvalues --- 0.18008 0.19691 0.20571 0.21922 0.22179 Eigenvalues --- 0.22679 0.22876 0.23108 0.23953 0.24067 Eigenvalues --- 0.24280 0.24499 0.24736 0.24980 0.25078 Eigenvalues --- 0.25260 0.25877 0.26212 0.27068 0.27913 Eigenvalues --- 0.28539 0.29460 0.29848 0.30235 0.31971 Eigenvalues --- 0.32795 0.33267 0.34176 0.34644 0.34974 Eigenvalues --- 0.34996 0.35043 0.35318 0.35380 0.35835 Eigenvalues --- 0.35934 0.35945 0.35986 0.36025 0.36062 Eigenvalues --- 0.36148 0.36319 0.36459 0.36520 0.36841 Eigenvalues --- 0.37586 0.41411 0.41936 0.42375 0.42966 Eigenvalues --- 0.43520 0.44953 0.45582 0.46332 0.46834 Eigenvalues --- 0.47120 0.47416 0.47943 0.48160 0.48309 Eigenvalues --- 0.48538 0.49691 0.50034 0.51554 0.52546 Eigenvalues --- 0.53525 0.53774 0.55820 0.57441 0.61565 Eigenvalues --- 0.65808 0.66678 1.28553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.88329949D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77437 0.22563 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 -0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 0.00000 -0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 -0.00000 0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 -0.00000 0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 -0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10055 0.00000 -0.00000 0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 0.00000 -0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 0.00000 -0.00000 3.14182 A85 3.14201 0.00000 -0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 -0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 0.00000 -0.00000 0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 -0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 -0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 -0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 0.00000 0.13198 D20 -0.00463 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 -0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 -0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 0.00000 -0.00000 -1.04232 D58 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D59 1.04740 0.00000 -0.00000 0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 -0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 -0.00000 -0.00000 -0.00000 -0.00000 1.84482 D64 -1.29074 -0.00000 -0.00000 -0.00000 -0.00000 -1.29074 D65 -2.27492 -0.00000 -0.00000 -0.00000 -0.00000 -2.27493 D66 0.87270 -0.00000 -0.00000 -0.00000 -0.00000 0.87270 D67 -0.18638 -0.00000 -0.00000 -0.00000 -0.00000 -0.18639 D68 2.96124 -0.00000 -0.00000 -0.00000 -0.00000 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 0.00000 0.00756 D75 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 -0.00000 0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07005 -0.00000 -0.00001 0.00000 -0.00001 -3.07006 D90 0.07124 -0.00000 -0.00001 0.00000 -0.00001 0.07123 D91 0.07353 -0.00000 -0.00001 0.00000 -0.00001 0.07352 D92 -3.06836 -0.00000 -0.00001 0.00000 -0.00001 -3.06837 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 -0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.153440D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564428 2.599774 2 9 0 -3.557542 -0.955207 1.729965 3 9 0 -6.923254 -0.957183 -1.512645 4 8 0 -0.782798 0.323024 -1.210284 5 7 0 -2.190480 1.985941 0.815547 6 7 0 1.565190 -1.041341 0.233703 7 7 0 -1.982645 2.729253 -0.292309 8 7 0 -3.806302 3.454631 0.811009 9 7 0 8.667012 0.761021 -1.745553 10 6 0 -1.503978 -0.181567 -0.113330 11 6 0 -0.863018 -1.542980 0.272745 12 6 0 -1.380921 0.814004 1.059680 13 6 0 -2.968599 -0.394082 -0.487068 14 6 0 -0.774501 -2.470707 -0.935648 15 6 0 0.493437 -1.360963 0.887041 16 6 0 -3.929607 -0.773109 0.443005 17 6 0 -3.407210 -0.213335 -1.795955 18 6 0 2.658350 -0.932579 1.061956 19 6 0 -5.260547 -0.969043 0.133871 20 6 0 -4.733952 -0.399442 -2.159452 21 6 0 -3.286282 2.421620 1.449552 22 6 0 2.399021 -1.179756 2.382809 23 6 0 -5.637145 -0.774502 -1.182860 24 6 0 3.955753 -0.572924 0.480568 25 6 0 -2.976690 3.597028 -0.247135 26 6 0 5.120957 -0.528683 1.253759 27 6 0 4.036992 -0.265480 -0.881526 28 6 0 6.333020 -0.185272 0.687640 29 6 0 5.244358 0.078552 -1.459342 30 6 0 6.401079 0.120836 -0.675771 31 6 0 7.651095 0.474181 -1.265734 32 1 0 -1.516351 -1.984673 1.025789 33 1 0 -0.338591 1.115785 1.145183 34 1 0 -1.705203 0.377035 1.998919 35 1 0 -0.101484 -2.047674 -1.677028 36 1 0 -1.756168 -2.607078 -1.386167 37 1 0 -0.393830 -3.444381 -0.632710 38 1 0 -1.026785 1.259147 -1.300723 39 1 0 -2.679456 0.074536 -2.539655 40 1 0 -5.971758 -1.258724 0.891669 41 1 0 -5.066923 -0.258353 -3.176676 42 1 0 -3.653719 1.967974 2.354744 43 1 0 3.073732 -1.158483 3.221079 44 1 0 -3.098695 4.356361 -1.001183 45 1 0 5.086027 -0.768783 2.306795 46 1 0 3.137246 -0.299773 -1.477171 47 1 0 7.227833 -0.154758 1.292001 48 1 0 5.298219 0.315149 -2.512097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433315 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518672 4.240064 6.279773 0.000000 5 N 4.941220 3.369772 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075652 4.858810 7 N 5.852282 4.488333 6.283999 2.841170 1.350205 8 N 7.008604 4.511434 5.880379 4.799392 2.183564 9 N 9.328494 12.824367 15.686392 9.475087 11.222513 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543393 2.883933 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411432 2.822548 14 C 3.954064 4.140960 6.358526 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210159 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251724 9.921508 4.310581 5.664771 19 C 6.520910 2.334081 2.340032 4.850404 4.315312 20 C 7.351534 4.101266 2.349995 4.127287 4.583657 21 C 5.785896 3.399290 5.780872 4.212631 1.338865 22 C 1.710317 5.996438 10.105885 5.029178 5.791500 23 C 7.462297 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626056 11.066768 5.110339 6.666047 25 C 6.972031 4.996915 6.157737 4.057083 2.083992 26 C 4.692396 8.702014 12.365259 6.453777 7.744190 27 C 4.963132 8.060556 11.000171 4.866703 6.835962 28 C 6.063432 9.975092 13.459789 7.382096 8.796624 29 C 6.277313 9.418799 12.211731 6.037251 8.005627 30 C 6.748423 10.301435 13.394041 7.206571 8.917260 31 C 8.171208 11.689778 14.646550 8.435430 10.172205 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236858 3.872031 7.397232 2.524681 2.072516 34 H 3.184677 2.297469 6.429563 3.339570 2.055345 35 H 4.386797 4.974478 6.910336 2.510428 5.181398 36 H 4.820708 3.960291 5.425581 3.092552 5.111946 37 H 3.909476 4.667686 7.042288 3.831217 5.900321 38 H 5.131445 4.526938 6.302807 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329439 3.892293 40 H 6.938938 2.573578 2.603267 5.817683 4.983142 41 H 8.298886 5.180633 2.589078 4.749571 5.408199 42 H 5.648156 2.990750 5.848342 4.863894 2.123798 43 H 2.442509 6.799892 11.062929 6.058437 6.586799 44 H 7.925261 5.990197 6.566780 4.655633 3.121579 45 H 4.421377 8.664800 12.603430 6.928563 7.922113 46 H 4.892392 7.452214 10.082019 3.978171 6.234237 47 H 6.760356 10.823901 14.448640 8.405945 9.670275 48 H 7.097906 9.901181 12.328103 6.218806 8.363335 6 7 8 9 10 6 N 0.000000 7 N 5.203960 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589588 10.927079 13.014419 0.000000 10 C 3.206156 2.955339 4.401936 10.344161 0.000000 11 C 2.479791 4.452507 5.824840 10.010166 1.553489 12 C 3.578284 2.420356 3.594054 10.432310 1.543457 13 C 4.636129 3.281045 4.147209 11.760336 1.526419 14 C 2.980708 5.377088 6.881298 10.012102 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074050 4.245517 12.877040 2.557949 17 C 5.434139 3.598494 4.517689 12.113577 2.540576 18 C 1.375802 6.064807 7.816797 6.845029 4.389794 19 C 6.826850 4.960208 4.705554 14.159882 3.846171 20 C 6.768930 4.565593 4.953590 13.457482 3.829727 21 C 6.083351 2.197314 1.321087 12.483891 3.520765 22 C 2.309349 6.452566 7.902793 7.752271 4.739251 23 C 7.345167 5.140501 5.021261 14.397339 4.310281 24 C 2.448499 6.838588 8.750994 5.378753 5.505865 25 C 6.509558 1.320303 1.352110 12.077417 4.057655 26 C 3.734543 7.966532 9.785642 4.820136 6.773418 27 C 2.820550 6.749195 8.844274 4.820512 5.594598 28 C 4.865297 8.865948 10.773577 3.501916 7.877824 29 C 4.202004 7.785740 9.923046 3.501749 6.886178 30 C 5.056048 8.788498 10.840449 2.586257 7.930808 31 C 6.448516 9.941924 12.019480 1.159565 9.250590 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018008 2.715248 4.196057 9.464835 2.150606 34 H 3.977844 3.295395 3.911182 11.034100 2.194111 35 H 2.727893 5.317447 7.084587 9.207605 2.809715 36 H 4.013344 5.451994 6.765719 10.959741 2.750784 37 H 3.219167 6.383883 7.831070 10.051004 3.485418 38 H 3.790124 2.022814 4.123746 9.716774 1.926986 39 H 5.191697 3.547341 4.890989 11.394920 2.708208 40 H 7.568736 5.763574 5.187622 15.010926 4.704396 41 H 7.498578 5.172826 5.592588 13.845874 4.699421 42 H 6.386846 3.221634 2.148615 13.041073 3.915776 43 H 3.348707 7.281849 8.626942 7.722482 5.747006 44 H 7.239610 2.096557 2.144263 12.325276 4.891237 45 H 4.094910 8.304078 9.957314 5.620079 7.044856 46 H 2.438928 6.065655 8.218526 5.636988 4.838904 47 H 5.828512 9.780617 11.619431 3.483766 8.844219 48 H 4.828559 7.985382 10.187820 3.483556 7.229847 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400712 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816287 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432141 5.994421 5.376860 22 C 3.901948 4.473669 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919833 5.544279 6.993923 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148101 6.641904 8.275839 6.581898 4.716049 27 C 5.193693 5.855540 7.017866 5.293054 4.109099 28 C 7.334744 7.787288 9.377828 7.640362 5.960096 29 C 6.552063 7.126056 8.283801 6.557410 5.490807 30 C 7.512328 8.003236 9.385713 7.633648 6.287952 31 C 8.884030 9.332756 10.683544 8.931517 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640875 6.466005 41 H 5.587628 5.716929 3.413998 5.323684 6.974751 42 H 4.944646 2.859099 3.758269 6.230447 5.516781 43 H 4.933407 5.329754 7.130527 5.814568 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334656 6.773619 8.533643 6.910554 4.843372 46 H 4.539810 5.299995 6.186318 4.506435 3.702073 47 H 8.272117 8.666205 10.353240 8.623421 6.853540 48 H 7.012048 7.590609 8.540727 6.864700 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410762 4.182216 6.836631 4.138276 4.804065 22 C 6.631722 7.218612 1.368576 7.985681 8.492369 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715250 1.466499 9.231322 9.083544 25 C 4.525753 4.135584 7.347431 5.119587 4.766203 26 C 9.090092 9.062551 2.502870 10.451014 10.430050 27 C 8.091895 7.500336 2.474430 9.379247 8.864565 28 C 10.282359 10.051921 3.768526 11.633218 11.429334 29 C 9.407756 8.663032 3.750569 10.676554 10.014255 30 C 10.429471 9.877703 4.258803 11.740395 11.245484 31 C 11.772348 11.092336 5.685475 13.067222 12.447945 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631030 5.440120 5.704009 34 H 2.948164 4.200766 4.651191 4.234478 5.202719 35 H 4.557805 3.782429 4.045016 5.573036 4.940563 36 H 3.381294 2.936643 5.318385 4.156242 3.786664 37 H 4.560107 4.568726 4.300795 5.513609 5.517178 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353266 4.695442 7.065884 4.017492 5.210520 43 H 7.544068 8.250245 2.210291 8.889710 9.512423 44 H 5.393288 4.648545 8.085358 5.858488 5.160747 45 H 9.206268 9.448606 2.733142 10.574180 10.794246 46 H 7.338360 6.552785 2.660254 8.577080 7.901341 47 H 11.206766 11.074432 4.640916 12.568371 12.452177 48 H 9.750369 8.750808 4.615148 10.960740 10.063769 21 22 23 24 25 21 C 0.000000 22 C 6.794376 0.000000 23 C 4.761443 8.801033 0.000000 24 C 7.896410 2.531834 9.738137 0.000000 25 C 2.087146 7.657189 5.202295 8.122612 0.000000 26 C 8.912031 3.017878 11.033326 1.399100 9.211193 27 C 8.141546 3.764935 9.692205 1.398722 8.032009 28 C 9.995367 4.397607 12.129749 2.417551 10.092091 29 C 9.312542 4.943825 10.918390 2.418300 9.024120 30 C 10.181138 5.202204 12.082119 2.792497 10.010504 31 C 11.436412 6.605427 13.347037 4.219189 11.123827 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780972 6.088320 4.662064 3.880037 34 H 2.642337 4.406316 5.187477 5.937527 4.126717 35 H 6.316093 4.846451 5.701641 4.826104 6.494156 36 H 5.972466 5.788612 4.296702 6.344172 6.424796 37 H 6.863822 4.692749 5.909591 5.329496 7.510078 38 H 3.744420 5.590421 5.040341 5.599569 3.221469 39 H 4.668063 7.182955 3.362987 7.318945 4.213306 40 H 4.589983 8.502921 2.156410 9.959659 5.817700 41 H 5.635150 9.353993 2.137022 9.740794 5.274016 42 H 1.077115 6.822364 4.895895 8.238493 3.143558 43 H 7.510341 1.076282 9.768392 2.937898 8.441031 44 H 3.128021 8.504404 5.727346 8.732622 1.077061 45 H 9.000505 2.719315 11.276707 2.156614 9.517892 46 H 7.565275 4.027256 8.792151 2.139464 7.353792 47 H 10.826318 5.055483 13.115512 3.397027 10.980762 48 H 9.686358 5.882193 11.069615 3.398077 9.185581 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702871 5.016092 6.812672 6.247297 7.051876 34 H 6.926186 6.456206 8.163864 7.768208 8.539988 35 H 6.178247 4.575590 7.103734 5.757277 6.927357 36 H 7.654004 6.268847 8.694871 7.498354 8.630577 37 H 6.517126 5.458892 7.590496 6.699517 7.673553 38 H 6.893218 5.304909 7.759295 6.383275 7.540522 39 H 8.694844 6.926448 9.576412 7.997120 9.269969 40 H 11.122608 10.213023 12.353198 11.537626 12.547794 41 H 11.112818 9.388772 12.037316 10.458740 11.743653 42 H 9.189146 8.637639 10.351361 9.863718 10.662781 43 H 2.908287 4.307749 4.241276 5.305489 5.281415 44 H 9.824007 8.502575 10.603575 9.387018 10.406310 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370141 3.318767 0.000000 34 H 9.909980 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246007 4.686546 0.000000 36 H 9.899760 2.502486 4.719848 4.512907 1.770738 37 H 8.970879 2.478189 4.894801 4.821658 1.768292 38 H 8.713380 4.021779 2.544921 3.482242 3.454397 39 H 10.416472 4.278499 4.487971 4.651809 3.448745 40 H 13.901060 4.516153 6.118426 4.701617 6.456064 41 H 12.881626 5.766061 6.551629 6.204165 5.486912 42 H 11.964034 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596258 5.166208 5.904583 44 H 11.432380 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858960 6.894090 6.664583 46 H 4.584599 5.546139 4.578427 5.999214 3.685711 47 H 2.667720 8.937573 7.673761 8.976729 8.131245 48 H 2.667347 8.015246 6.766856 8.330726 5.952903 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609046 2.381088 0.000000 40 H 4.977730 6.181756 5.966491 4.938706 0.000000 41 H 4.436613 6.201640 4.705818 2.493313 4.286128 42 H 6.206949 6.988944 4.556935 5.337549 4.233849 43 H 6.830305 5.665774 6.565506 8.234414 9.341150 44 H 7.102118 8.264602 3.738352 4.569101 6.585329 45 H 7.989551 6.769663 7.381948 9.192496 11.158728 46 H 5.410862 4.803141 4.449777 5.924779 9.460705 47 H 9.690136 8.521495 8.766987 10.624902 13.251725 48 H 7.718257 7.075703 6.508781 7.981350 11.877502 41 42 43 44 45 41 H 0.000000 42 H 6.127828 0.000000 43 H 10.392871 7.468860 0.000000 44 H 5.468297 4.156283 9.291925 0.000000 45 H 11.550384 9.158345 2.244351 10.207816 0.000000 46 H 8.378450 8.120557 4.776502 7.796994 4.282069 47 H 13.082081 11.137486 4.688855 11.499830 2.448299 48 H 10.402246 10.322556 6.323705 9.440467 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900748 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063233497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665071484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 809 239. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000655 -0.000003240 -0.000002104 2 9 0.000000391 -0.000003325 -0.000000851 3 9 0.000000081 0.000000006 -0.000000536 4 8 -0.000000237 0.000001391 0.000000643 5 7 -0.000000541 -0.000001762 0.000003011 6 7 0.000000171 0.000000125 -0.000001393 7 7 -0.000000796 -0.000000271 0.000004017 8 7 -0.000000924 -0.000002138 0.000005106 9 7 -0.000000500 0.000004805 0.000000416 10 6 -0.000000030 -0.000000324 0.000000069 11 6 0.000000471 -0.000000601 -0.000001831 12 6 -0.000000173 -0.000001801 0.000001335 13 6 -0.000000006 -0.000000224 -0.000000139 14 6 0.000000604 0.000001030 -0.000003084 15 6 0.000000414 -0.000001070 -0.000001726 16 6 0.000000295 -0.000001716 -0.000000604 17 6 -0.000000048 0.000001393 0.000000249 18 6 0.000000401 -0.000000643 -0.000001339 19 6 0.000000296 -0.000001701 -0.000000648 20 6 -0.000000094 0.000001510 -0.000000025 21 6 -0.000000516 -0.000002885 0.000003554 22 6 0.000000526 -0.000002508 -0.000001592 23 6 0.000000056 -0.000000069 -0.000000369 24 6 0.000000194 0.000000505 -0.000000997 25 6 -0.000001220 -0.000000510 0.000005175 26 6 0.000000218 -0.000000224 -0.000001014 27 6 -0.000000059 0.000002340 -0.000000569 28 6 0.000000092 0.000000873 -0.000000590 29 6 -0.000000264 0.000003469 -0.000000283 30 6 -0.000000225 0.000002721 -0.000000230 31 6 0.000000021 0.000003970 -0.000000055 32 1 0.000000656 -0.000001801 -0.000002395 33 1 -0.000000274 -0.000001626 0.000001650 34 1 0.000000056 -0.000003141 0.000000756 35 1 0.000000404 0.000002185 -0.000002584 36 1 0.000000617 0.000001331 -0.000003182 37 1 0.000000909 0.000000723 -0.000004429 38 1 -0.000000496 0.000001426 0.000001882 39 1 -0.000000289 0.000002593 0.000000461 40 1 0.000000406 -0.000002916 -0.000001015 41 1 -0.000000246 0.000002759 0.000000219 42 1 -0.000000385 -0.000004196 0.000003082 43 1 0.000000610 -0.000003411 -0.000001683 44 1 -0.000001373 0.000000441 0.000006196 45 1 0.000000408 -0.000001630 -0.000001350 46 1 -0.000000078 0.000002888 -0.000000547 47 1 0.000000157 0.000000345 -0.000000722 48 1 -0.000000335 0.000004902 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006196 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000040 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 51 DE= -1.41D-11 DEPred=-2.15D-12 R= 6.55D+00 Trust test= 6.55D+00 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00248 0.00342 0.00387 0.00625 Eigenvalues --- 0.00821 0.00994 0.01277 0.01433 0.01609 Eigenvalues --- 0.01713 0.01867 0.01926 0.02115 0.02123 Eigenvalues --- 0.02180 0.02188 0.02208 0.02224 0.02232 Eigenvalues --- 0.02236 0.02243 0.02257 0.02274 0.02285 Eigenvalues --- 0.02298 0.02316 0.02320 0.02333 0.02492 Eigenvalues --- 0.02538 0.02596 0.03151 0.03260 0.04024 Eigenvalues --- 0.04918 0.05044 0.05156 0.05285 0.05578 Eigenvalues --- 0.05671 0.05746 0.06029 0.06355 0.06460 Eigenvalues --- 0.07517 0.08208 0.08644 0.09353 0.12549 Eigenvalues --- 0.14783 0.15257 0.15582 0.15970 0.15983 Eigenvalues --- 0.15989 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16022 0.16050 0.16073 0.16499 0.17118 Eigenvalues --- 0.17958 0.19681 0.20424 0.21866 0.22158 Eigenvalues --- 0.22610 0.22851 0.23099 0.23936 0.24035 Eigenvalues --- 0.24303 0.24457 0.24739 0.24980 0.25076 Eigenvalues --- 0.25269 0.25880 0.26240 0.26988 0.27847 Eigenvalues --- 0.28518 0.29447 0.29761 0.30123 0.31831 Eigenvalues --- 0.32811 0.33247 0.34171 0.34641 0.34976 Eigenvalues --- 0.34999 0.35049 0.35307 0.35386 0.35843 Eigenvalues --- 0.35933 0.35945 0.35982 0.36024 0.36063 Eigenvalues --- 0.36150 0.36319 0.36460 0.36515 0.36839 Eigenvalues --- 0.37562 0.41351 0.41921 0.42356 0.42965 Eigenvalues --- 0.43525 0.44939 0.45448 0.46325 0.46780 Eigenvalues --- 0.47145 0.47413 0.47963 0.48167 0.48320 Eigenvalues --- 0.48552 0.49724 0.49987 0.51553 0.52492 Eigenvalues --- 0.53536 0.53777 0.55808 0.57424 0.61469 Eigenvalues --- 0.65804 0.66623 1.28512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.46064265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22359 0.77641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58623 0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 -0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 -0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 0.00000 -0.00000 1.92364 A19 1.91278 0.00000 -0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 0.00000 2.03381 A30 1.91708 0.00000 -0.00000 0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15971 0.00000 -0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05995 0.00000 -0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12573 -0.00000 -0.00000 0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 0.00000 -0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 -0.00000 0.00000 -0.00000 2.25150 A60 2.06726 0.00000 -0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 0.00000 -0.00000 2.00370 A67 2.12316 0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 0.00000 -0.00000 0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 -0.00000 0.00000 -0.00000 0.00000 2.10055 A75 2.09043 -0.00000 -0.00000 0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 -0.00000 0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 -0.00000 0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 -0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 -0.00000 0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 -0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 -0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 -0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 -0.00000 0.00000 -3.04001 D49 0.10128 0.00000 0.00000 -0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 -0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 0.00000 -1.04232 D58 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D59 1.04740 -0.00000 0.00000 -0.00000 0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 0.00000 -1.02362 D63 1.84482 0.00000 0.00000 -0.00000 0.00000 1.84482 D64 -1.29074 0.00000 0.00000 -0.00000 0.00000 -1.29074 D65 -2.27493 0.00000 0.00000 -0.00000 0.00000 -2.27493 D66 0.87270 0.00000 0.00000 -0.00000 0.00000 0.87270 D67 -0.18639 0.00000 0.00000 -0.00000 0.00000 -0.18639 D68 2.96124 0.00000 0.00000 -0.00000 0.00000 2.96124 D69 0.00562 0.00000 -0.00000 0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 -0.00000 0.00361 D86 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D87 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00001 0.00000 0.00001 -3.07006 D90 0.07123 0.00000 0.00001 0.00000 0.00001 0.07124 D91 0.07352 0.00000 0.00001 0.00000 0.00001 0.07353 D92 -3.06837 0.00000 0.00001 0.00000 0.00001 -3.06836 D93 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 -0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.336781D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564431 2.599774 2 9 0 -3.557542 -0.955203 1.729967 3 9 0 -6.923255 -0.957182 -1.512644 4 8 0 -0.782797 0.323020 -1.210285 5 7 0 -2.190478 1.985941 0.815544 6 7 0 1.565189 -1.041341 0.233704 7 7 0 -1.982642 2.729251 -0.292314 8 7 0 -3.806298 3.454633 0.811005 9 7 0 8.667009 0.761030 -1.745552 10 6 0 -1.503978 -0.181569 -0.113331 11 6 0 -0.863019 -1.542981 0.272747 12 6 0 -1.380919 0.814004 1.059678 13 6 0 -2.968599 -0.394083 -0.487067 14 6 0 -0.774502 -2.470710 -0.935645 15 6 0 0.493437 -1.360964 0.887043 16 6 0 -3.929607 -0.773107 0.443006 17 6 0 -3.407210 -0.213338 -1.795955 18 6 0 2.658349 -0.932581 1.061957 19 6 0 -5.260547 -0.969040 0.133872 20 6 0 -4.733952 -0.399444 -2.159452 21 6 0 -3.286278 2.421622 1.449549 22 6 0 2.399021 -1.179759 2.382810 23 6 0 -5.637145 -0.774502 -1.182858 24 6 0 3.955752 -0.572924 0.480569 25 6 0 -2.976686 3.597028 -0.247141 26 6 0 5.120958 -0.528692 1.253757 27 6 0 4.036989 -0.265470 -0.881523 28 6 0 6.333021 -0.185279 0.687638 29 6 0 5.244353 0.078565 -1.459339 30 6 0 6.401077 0.120841 -0.675770 31 6 0 7.651092 0.474188 -1.265734 32 1 0 -1.516352 -1.984673 1.025791 33 1 0 -0.338589 1.115784 1.145181 34 1 0 -1.705201 0.377037 1.998918 35 1 0 -0.101484 -2.047679 -1.677026 36 1 0 -1.756169 -2.607081 -1.386165 37 1 0 -0.393832 -3.444384 -0.632706 38 1 0 -1.026784 1.259144 -1.300726 39 1 0 -2.679456 0.074531 -2.539656 40 1 0 -5.971758 -1.258719 0.891671 41 1 0 -5.066923 -0.258357 -3.176676 42 1 0 -3.653715 1.967979 2.354741 43 1 0 3.073732 -1.158487 3.221080 44 1 0 -3.098691 4.356360 -1.001189 45 1 0 5.086029 -0.768802 2.306792 46 1 0 3.137240 -0.299755 -1.477166 47 1 0 7.227835 -0.154772 1.291998 48 1 0 5.298212 0.315171 -2.512092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518674 4.240064 6.279773 0.000000 5 N 4.941223 3.369772 6.040000 2.975038 0.000000 6 N 2.557699 5.337471 8.666631 3.075651 4.858807 7 N 5.852285 4.488333 6.283999 2.841170 1.350205 8 N 7.008607 4.511433 5.880381 4.799393 2.183564 9 N 9.328494 12.824364 15.686389 9.475083 11.222505 10 C 3.786666 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543395 2.883933 6.361716 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411432 2.822548 14 C 3.954063 4.140961 6.358526 2.807209 4.993334 15 C 1.743271 4.157594 7.805693 2.977139 4.290720 16 C 5.210160 1.351983 3.580555 3.719849 3.282636 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251724 9.921507 4.310581 5.664769 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583658 21 C 5.785899 3.399289 5.780874 4.212631 1.338865 22 C 1.710317 5.996438 10.105886 5.029179 5.791501 23 C 7.462297 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626055 11.066767 5.110338 6.666044 25 C 6.972034 4.996914 6.157737 4.057083 2.083992 26 C 4.692396 8.702014 12.365259 6.453778 7.744192 27 C 4.963132 8.060552 11.000169 4.866697 6.835951 28 C 6.063432 9.975092 13.459788 7.382096 8.796623 29 C 6.277312 9.418795 12.211728 6.037245 8.005616 30 C 6.748423 10.301433 13.394039 7.206568 8.917254 31 C 8.171208 11.689776 14.646548 8.435426 10.172198 32 H 2.788452 2.392097 6.060857 3.295995 4.032918 33 H 3.236861 3.872030 7.397232 2.524681 2.072516 34 H 3.184680 2.297469 6.429563 3.339570 2.055345 35 H 4.386796 4.974478 6.910337 2.510428 5.181398 36 H 4.820708 3.960293 5.425582 3.092552 5.111946 37 H 3.909473 4.667687 7.042289 3.831217 5.900321 38 H 5.131447 4.526938 6.302807 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329439 3.892294 40 H 6.938939 2.573578 2.603267 5.817683 4.983142 41 H 8.298886 5.180633 2.589078 4.749571 5.408200 42 H 5.648158 2.990750 5.848343 4.863895 2.123798 43 H 2.442509 6.799892 11.062929 6.058438 6.586800 44 H 7.925264 5.990196 6.566780 4.655633 3.121579 45 H 4.421377 8.664802 12.603431 6.928566 7.922120 46 H 4.892391 7.452209 10.082015 3.978162 6.234220 47 H 6.760357 10.823902 14.448640 8.405946 9.670278 48 H 7.097906 9.901176 12.328099 6.218797 8.363319 6 7 8 9 10 6 N 0.000000 7 N 5.203957 0.000000 8 N 7.028509 2.251491 0.000000 9 N 7.589587 10.927070 13.014409 0.000000 10 C 3.206155 2.955339 4.401936 10.344158 0.000000 11 C 2.479790 4.452507 5.824840 10.010166 1.553489 12 C 3.578281 2.420356 3.594054 10.432305 1.543457 13 C 4.636129 3.281044 4.147209 11.760333 1.526419 14 C 2.980709 5.377088 6.881298 10.012103 2.539390 15 C 1.295247 4.924602 6.456274 8.845377 2.526140 16 C 5.505319 4.074050 4.245518 12.877037 2.557949 17 C 5.434138 3.598495 4.517691 12.113574 2.540576 18 C 1.375802 6.064805 7.816795 6.845029 4.389794 19 C 6.826849 4.960207 4.705554 14.159880 3.846171 20 C 6.768930 4.565593 4.953591 13.457480 3.829727 21 C 6.083349 2.197314 1.321087 12.483882 3.520766 22 C 2.309349 6.452567 7.902794 7.752271 4.739252 23 C 7.345166 5.140500 5.021263 14.397336 4.310281 24 C 2.448499 6.838584 8.750990 5.378753 5.505863 25 C 6.509556 1.320303 1.352110 12.077407 4.057655 26 C 3.734543 7.966534 9.785643 4.820136 6.773419 27 C 2.820550 6.749183 8.844261 4.820512 5.594593 28 C 4.865297 8.865948 10.773577 3.501916 7.877824 29 C 4.202004 7.785727 9.923033 3.501749 6.886173 30 C 5.056048 8.788491 10.840441 2.586257 7.930806 31 C 6.448516 9.941916 12.019471 1.159565 9.250587 32 H 3.318610 4.916900 5.905594 10.905048 2.132824 33 H 3.018005 2.715249 4.196057 9.464829 2.150606 34 H 3.977842 3.295395 3.911182 11.034094 2.194111 35 H 2.727894 5.317447 7.084587 9.207606 2.809715 36 H 4.013345 5.451994 6.765720 10.959743 2.750784 37 H 3.219168 6.383882 7.831071 10.051008 3.485418 38 H 3.790123 2.022814 4.123746 9.716769 1.926986 39 H 5.191696 3.547342 4.890991 11.394917 2.708208 40 H 7.568735 5.763573 5.187622 15.010924 4.704396 41 H 7.498578 5.172826 5.592591 13.845871 4.699421 42 H 6.386844 3.221634 2.148615 13.041065 3.915776 43 H 3.348707 7.281851 8.626943 7.722482 5.747007 44 H 7.239608 2.096557 2.144263 12.325266 4.891237 45 H 4.094909 8.304086 9.957322 5.620079 7.044859 46 H 2.438928 6.065637 8.218508 5.636988 4.838897 47 H 5.828511 9.780620 11.619434 3.483766 8.844220 48 H 4.828559 7.985364 10.187801 3.483556 7.229841 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400711 5.861058 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816287 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432142 5.994421 5.376859 22 C 3.901948 4.473670 6.137168 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497111 24 C 4.919833 5.544276 6.993921 5.289854 3.574053 25 C 5.581896 3.464025 3.998324 6.491617 6.157094 26 C 6.148101 6.641906 8.275840 6.581897 4.716048 27 C 5.193693 5.855532 7.017862 5.293057 4.109099 28 C 7.334744 7.787287 9.377828 7.640361 5.960096 29 C 6.552063 7.126048 8.283797 6.557414 5.490807 30 C 7.512328 8.003231 9.385711 7.633649 6.287952 31 C 8.884029 9.332751 10.683541 8.931518 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169268 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153939 5.039863 3.415770 5.640876 6.466005 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944646 2.859099 3.758270 6.230447 5.516781 43 H 4.933407 5.329755 7.130528 5.814568 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334656 6.773625 8.533645 6.910551 4.843372 46 H 4.539810 5.299982 6.186313 4.506442 3.702073 47 H 8.272116 8.666207 10.353241 8.623419 6.853540 48 H 7.012048 7.590598 8.540722 6.864705 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743588 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410762 4.182217 6.836629 4.138277 4.804067 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715249 1.466499 9.231321 9.083543 25 C 4.525753 4.135585 7.347429 5.119587 4.766204 26 C 9.090093 9.062552 2.502870 10.451014 10.430051 27 C 8.091892 7.500333 2.474430 9.379244 8.864561 28 C 10.282359 10.051920 3.768526 11.633218 11.429334 29 C 9.407752 8.663028 3.750569 10.676551 10.014251 30 C 10.429469 9.877701 4.258803 11.740393 11.245482 31 C 11.772346 11.092334 5.685475 13.067220 12.447943 32 H 2.762486 3.830825 4.305384 3.980707 4.797048 33 H 4.117811 4.453457 3.631028 5.440120 5.704010 34 H 2.948164 4.200766 4.651189 4.234478 5.202719 35 H 4.557805 3.782429 4.045016 5.573037 4.940564 36 H 3.381295 2.936642 5.318385 4.156243 3.786664 37 H 4.560107 4.568725 4.300796 5.513609 5.517178 38 H 3.949307 2.842514 4.895522 4.994760 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353267 4.695444 7.065882 4.017493 5.210522 43 H 7.544068 8.250245 2.210291 8.889710 9.512423 44 H 5.393288 4.648546 8.085356 5.858487 5.160748 45 H 9.206270 9.448607 2.733142 10.574182 10.794248 46 H 7.338355 6.552780 2.660254 8.577075 7.901337 47 H 11.206767 11.074433 4.640916 12.568372 12.452177 48 H 9.750364 8.750802 4.615148 10.960736 10.063764 21 22 23 24 25 21 C 0.000000 22 C 6.794377 0.000000 23 C 4.761444 8.801033 0.000000 24 C 7.896406 2.531834 9.738136 0.000000 25 C 2.087146 7.657191 5.202295 8.122608 0.000000 26 C 8.912032 3.017879 11.033327 1.399100 9.211195 27 C 8.141535 3.764935 9.692202 1.398722 8.031996 28 C 9.995366 4.397608 12.129748 2.417551 10.092091 29 C 9.312530 4.943825 10.918387 2.418300 9.024107 30 C 10.181131 5.202204 12.082117 2.792497 10.010496 31 C 11.436404 6.605427 13.347035 4.219189 11.123819 32 H 4.767352 4.221319 4.829449 5.677519 5.908326 33 H 3.238321 3.780973 6.088320 4.662061 3.880037 34 H 2.642336 4.406317 5.187477 5.937525 4.126717 35 H 6.316093 4.846450 5.701642 4.826104 6.494157 36 H 5.972467 5.788611 4.296703 6.344173 6.424796 37 H 6.863823 4.692749 5.909591 5.329498 7.510078 38 H 3.744420 5.590423 5.040341 5.599567 3.221469 39 H 4.668064 7.182955 3.362987 7.318944 4.213307 40 H 4.589983 8.502922 2.156410 9.959658 5.817699 41 H 5.635152 9.353993 2.137023 9.740794 5.274017 42 H 1.077115 6.822365 4.895897 8.238489 3.143558 43 H 7.510342 1.076282 9.768392 2.937898 8.441033 44 H 3.128021 8.504405 5.727346 8.732618 1.077061 45 H 9.000511 2.719316 11.276709 2.156614 9.517900 46 H 7.565259 4.027256 8.792146 2.139464 7.353773 47 H 10.826320 5.055483 13.115513 3.397027 10.980765 48 H 9.686341 5.882193 11.069611 3.398078 9.185561 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798951 6.118260 8.060075 7.492660 8.367447 33 H 5.702872 5.016081 6.812671 6.247287 7.051870 34 H 6.926187 6.456198 8.163863 7.768200 8.539984 35 H 6.178245 4.575593 7.103733 5.757281 6.927358 36 H 7.654003 6.268850 8.694870 7.498357 8.630577 37 H 6.517124 5.458899 7.590495 6.699524 7.673556 38 H 6.893219 5.304900 7.759295 6.383266 7.540518 39 H 8.694844 6.926444 9.576411 7.997115 9.269967 40 H 11.122608 10.213020 12.353197 11.537623 12.547793 41 H 11.112819 9.388769 12.037316 10.458737 11.743651 42 H 9.189147 8.637628 10.351359 9.863707 10.662774 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824009 8.502562 10.603575 9.387003 10.406302 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370135 3.318767 0.000000 34 H 9.909975 2.561310 1.772637 0.000000 35 H 8.162807 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719848 4.512908 1.770738 37 H 8.970882 2.478189 4.894800 4.821658 1.768292 38 H 8.713375 4.021779 2.544921 3.482242 3.454396 39 H 10.416469 4.278498 4.487971 4.651809 3.448745 40 H 13.901058 4.516154 6.118425 4.701617 6.456065 41 H 12.881624 5.766060 6.551629 6.204165 5.486912 42 H 11.964026 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596259 5.166209 5.904583 44 H 11.432370 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858967 6.894095 6.664580 46 H 4.584599 5.546139 4.578411 5.999203 3.685718 47 H 2.667720 8.937573 7.673763 8.976730 8.131243 48 H 2.667347 8.015247 6.766842 8.330716 5.952908 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061706 4.609045 2.381088 0.000000 40 H 4.977731 6.181757 5.966491 4.938706 0.000000 41 H 4.436612 6.201639 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337551 4.233849 43 H 6.830305 5.665773 6.565508 8.234414 9.341150 44 H 7.102118 8.264602 3.738352 4.569103 6.585328 45 H 7.989548 6.769658 7.381953 9.192498 11.158730 46 H 5.410867 4.803152 4.449763 5.924773 9.460701 47 H 9.690134 8.521492 8.766989 10.624903 13.251725 48 H 7.718261 7.075713 6.508768 7.981344 11.877498 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392871 7.468860 0.000000 44 H 5.468298 4.156283 9.291926 0.000000 45 H 11.550386 9.158352 2.244353 10.207824 0.000000 46 H 8.378445 8.120542 4.776501 7.796974 4.282069 47 H 13.082081 11.137488 4.688856 11.499833 2.448299 48 H 10.402242 10.322541 6.323704 9.440446 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900746 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064307982 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666145973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 809 239. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000647 -0.000003255 -0.000001971 2 9 0.000000408 -0.000003344 -0.000000802 3 9 0.000000137 0.000000009 -0.000000518 4 8 -0.000000220 0.000001384 0.000000623 5 7 -0.000000545 -0.000001714 0.000002977 6 7 0.000000390 0.000000148 -0.000001391 7 7 -0.000000844 -0.000000121 0.000003879 8 7 -0.000000935 -0.000002204 0.000005102 9 7 -0.000000354 0.000004838 0.000000347 10 6 0.000000039 -0.000000272 0.000000001 11 6 0.000000412 -0.000000631 -0.000001864 12 6 -0.000000160 -0.000001836 0.000001341 13 6 0.000000075 -0.000000203 -0.000000119 14 6 0.000000600 0.000001004 -0.000003089 15 6 0.000000474 -0.000001044 -0.000001715 16 6 0.000000182 -0.000001751 -0.000000514 17 6 -0.000000179 0.000001405 0.000000087 18 6 0.000000273 -0.000000654 -0.000001371 19 6 0.000000253 -0.000001701 -0.000000714 20 6 -0.000000119 0.000001494 0.000000053 21 6 -0.000000659 -0.000002883 0.000003693 22 6 0.000000534 -0.000002484 -0.000001688 23 6 0.000000116 -0.000000048 -0.000000423 24 6 0.000000191 0.000000499 -0.000000975 25 6 -0.000001051 -0.000000574 0.000005159 26 6 0.000000239 -0.000000196 -0.000001038 27 6 -0.000000017 0.000002339 -0.000000584 28 6 0.000000078 0.000000910 -0.000000702 29 6 -0.000000163 0.000003451 -0.000000210 30 6 -0.000000079 0.000002755 -0.000000307 31 6 -0.000000412 0.000003854 0.000000148 32 1 0.000000625 -0.000001815 -0.000002368 33 1 -0.000000238 -0.000001625 0.000001645 34 1 0.000000033 -0.000003178 0.000000811 35 1 0.000000424 0.000002209 -0.000002595 36 1 0.000000592 0.000001334 -0.000003186 37 1 0.000000912 0.000000723 -0.000004418 38 1 -0.000000515 0.000001427 0.000001913 39 1 -0.000000270 0.000002604 0.000000473 40 1 0.000000420 -0.000002920 -0.000001011 41 1 -0.000000228 0.000002761 0.000000253 42 1 -0.000000383 -0.000004200 0.000003073 43 1 0.000000586 -0.000003411 -0.000001691 44 1 -0.000001375 0.000000427 0.000006219 45 1 0.000000400 -0.000001604 -0.000001353 46 1 -0.000000069 0.000002865 -0.000000544 47 1 0.000000124 0.000000363 -0.000000720 48 1 -0.000000347 0.000004866 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000016 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 52 DE= 4.18D-11 DEPred=-5.34D-12 R=-7.84D+00 Trust test=-7.84D+00 RLast= 1.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00232 0.00337 0.00359 0.00618 Eigenvalues --- 0.00825 0.00994 0.01285 0.01420 0.01609 Eigenvalues --- 0.01717 0.01866 0.01924 0.02115 0.02123 Eigenvalues --- 0.02180 0.02188 0.02206 0.02224 0.02233 Eigenvalues --- 0.02236 0.02244 0.02257 0.02271 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02493 Eigenvalues --- 0.02539 0.02597 0.03154 0.03262 0.04041 Eigenvalues --- 0.04923 0.05058 0.05160 0.05320 0.05587 Eigenvalues --- 0.05672 0.05749 0.06016 0.06396 0.06475 Eigenvalues --- 0.07533 0.08230 0.08626 0.09376 0.12557 Eigenvalues --- 0.14841 0.15290 0.15575 0.15966 0.15984 Eigenvalues --- 0.15993 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16023 0.16050 0.16076 0.16513 0.17123 Eigenvalues --- 0.18014 0.19701 0.20585 0.21924 0.22174 Eigenvalues --- 0.22710 0.22875 0.23104 0.23975 0.24079 Eigenvalues --- 0.24280 0.24520 0.24739 0.24978 0.25078 Eigenvalues --- 0.25262 0.25879 0.26228 0.27049 0.27922 Eigenvalues --- 0.28523 0.29465 0.29826 0.30261 0.31985 Eigenvalues --- 0.32819 0.33242 0.34208 0.34643 0.34973 Eigenvalues --- 0.34996 0.35046 0.35328 0.35379 0.35831 Eigenvalues --- 0.35934 0.35945 0.35984 0.36023 0.36061 Eigenvalues --- 0.36147 0.36317 0.36458 0.36519 0.36847 Eigenvalues --- 0.37556 0.41420 0.41953 0.42387 0.42968 Eigenvalues --- 0.43527 0.44969 0.45597 0.46313 0.46835 Eigenvalues --- 0.47116 0.47417 0.47935 0.48159 0.48307 Eigenvalues --- 0.48538 0.49693 0.50024 0.51562 0.52534 Eigenvalues --- 0.53521 0.53770 0.55820 0.57439 0.61616 Eigenvalues --- 0.65808 0.66681 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.69814158D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.90929 0.09071 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 -0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 -0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 -0.00000 0.00000 0.00000 2.10055 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 -0.00000 0.00000 0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 0.00000 0.00000 1.97096 D14 -2.23646 -0.00000 -0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 -0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 -0.00000 -0.00000 0.00000 0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 -0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 -0.00000 0.00000 0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 -0.00000 0.00000 -0.00000 -3.04001 D49 0.10128 0.00000 -0.00000 0.00000 0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12645 0.00000 -0.00000 0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D59 1.04740 0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 -0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 -0.00000 -0.00000 -0.00000 -0.00000 1.84482 D64 -1.29074 -0.00000 -0.00000 -0.00000 -0.00000 -1.29074 D65 -2.27493 -0.00000 -0.00000 -0.00000 -0.00000 -2.27493 D66 0.87270 -0.00000 -0.00000 -0.00000 -0.00000 0.87270 D67 -0.18639 -0.00000 -0.00000 -0.00000 -0.00000 -0.18639 D68 2.96124 -0.00000 -0.00000 -0.00000 -0.00000 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 0.00000 -0.00000 0.00000 0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 -0.00000 0.00000 0.00000 3.13576 D78 -0.00300 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D89 -3.07006 -0.00000 -0.00000 0.00000 -0.00000 -3.07006 D90 0.07124 -0.00000 -0.00000 0.00000 -0.00000 0.07124 D91 0.07353 -0.00000 -0.00000 0.00000 -0.00000 0.07353 D92 -3.06836 -0.00000 -0.00000 0.00000 -0.00000 -3.06836 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 -0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00000 0.00000 3.13458 D112 -0.00411 -0.00000 0.00000 -0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.513760D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564430 2.599774 2 9 0 -3.557542 -0.955204 1.729966 3 9 0 -6.923254 -0.957183 -1.512644 4 8 0 -0.782798 0.323021 -1.210285 5 7 0 -2.190479 1.985941 0.815544 6 7 0 1.565190 -1.041341 0.233704 7 7 0 -1.982644 2.729251 -0.292313 8 7 0 -3.806299 3.454633 0.811006 9 7 0 8.667010 0.761027 -1.745552 10 6 0 -1.503978 -0.181568 -0.113331 11 6 0 -0.863018 -1.542980 0.272746 12 6 0 -1.380920 0.814005 1.059678 13 6 0 -2.968599 -0.394082 -0.487067 14 6 0 -0.774501 -2.470709 -0.935646 15 6 0 0.493437 -1.360963 0.887042 16 6 0 -3.929607 -0.773108 0.443006 17 6 0 -3.407210 -0.213338 -1.795955 18 6 0 2.658349 -0.932580 1.061957 19 6 0 -5.260547 -0.969041 0.133872 20 6 0 -4.733952 -0.399444 -2.159452 21 6 0 -3.286279 2.421622 1.449550 22 6 0 2.399021 -1.179758 2.382810 23 6 0 -5.637145 -0.774502 -1.182859 24 6 0 3.955753 -0.572924 0.480569 25 6 0 -2.976688 3.597027 -0.247140 26 6 0 5.120959 -0.528692 1.253757 27 6 0 4.036990 -0.265471 -0.881524 28 6 0 6.333021 -0.185279 0.687638 29 6 0 5.244354 0.078563 -1.459339 30 6 0 6.401077 0.120839 -0.675770 31 6 0 7.651093 0.474185 -1.265734 32 1 0 -1.516351 -1.984673 1.025791 33 1 0 -0.338590 1.115785 1.145181 34 1 0 -1.705201 0.377036 1.998918 35 1 0 -0.101484 -2.047677 -1.677026 36 1 0 -1.756168 -2.607080 -1.386165 37 1 0 -0.393831 -3.444383 -0.632707 38 1 0 -1.026784 1.259145 -1.300725 39 1 0 -2.679456 0.074532 -2.539656 40 1 0 -5.971758 -1.258721 0.891671 41 1 0 -5.066923 -0.258357 -3.176676 42 1 0 -3.653716 1.967978 2.354742 43 1 0 3.073732 -1.158485 3.221080 44 1 0 -3.098694 4.356360 -1.001188 45 1 0 5.086029 -0.768800 2.306792 46 1 0 3.137242 -0.299757 -1.477166 47 1 0 7.227835 -0.154772 1.291998 48 1 0 5.298214 0.315168 -2.512092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518673 4.240064 6.279773 0.000000 5 N 4.941222 3.369772 6.040000 2.975038 0.000000 6 N 2.557699 5.337471 8.666631 3.075651 4.858808 7 N 5.852284 4.488332 6.283999 2.841170 1.350205 8 N 7.008606 4.511433 5.880381 4.799393 2.183564 9 N 9.328494 12.824365 15.686390 9.475084 11.222508 10 C 3.786665 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543395 2.883933 6.361715 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411432 2.822548 14 C 3.954063 4.140961 6.358526 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210159 1.351983 3.580555 3.719849 3.282636 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251724 9.921507 4.310581 5.664770 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583658 21 C 5.785898 3.399289 5.780874 4.212632 1.338865 22 C 1.710317 5.996438 10.105886 5.029179 5.791501 23 C 7.462297 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626056 11.066768 5.110339 6.666045 25 C 6.972033 4.996914 6.157736 4.057083 2.083992 26 C 4.692396 8.702014 12.365260 6.453778 7.744193 27 C 4.963132 8.060553 11.000169 4.866699 6.835953 28 C 6.063432 9.975092 13.459789 7.382097 8.796625 29 C 6.277312 9.418796 12.211729 6.037247 8.005619 30 C 6.748423 10.301434 13.394040 7.206570 8.917256 31 C 8.171208 11.689776 14.646549 8.435428 10.172200 32 H 2.788453 2.392097 6.060857 3.295995 4.032917 33 H 3.236860 3.872031 7.397232 2.524681 2.072516 34 H 3.184679 2.297469 6.429563 3.339570 2.055345 35 H 4.386796 4.974478 6.910337 2.510428 5.181398 36 H 4.820708 3.960293 5.425582 3.092552 5.111946 37 H 3.909474 4.667687 7.042288 3.831217 5.900321 38 H 5.131447 4.526938 6.302807 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329439 3.892294 40 H 6.938938 2.573578 2.603267 5.817683 4.983141 41 H 8.298886 5.180634 2.589078 4.749571 5.408199 42 H 5.648157 2.990750 5.848344 4.863895 2.123798 43 H 2.442509 6.799892 11.062929 6.058438 6.586800 44 H 7.925263 5.990196 6.566779 4.655633 3.121579 45 H 4.421377 8.664802 12.603431 6.928566 7.922120 46 H 4.892391 7.452210 10.082016 3.978164 6.234223 47 H 6.760356 10.823902 14.448641 8.405947 9.670279 48 H 7.097906 9.901177 12.328100 6.218799 8.363323 6 7 8 9 10 6 N 0.000000 7 N 5.203958 0.000000 8 N 7.028510 2.251491 0.000000 9 N 7.589587 10.927073 13.014413 0.000000 10 C 3.206156 2.955339 4.401936 10.344159 0.000000 11 C 2.479791 4.452507 5.824840 10.010166 1.553489 12 C 3.578282 2.420356 3.594054 10.432306 1.543457 13 C 4.636129 3.281044 4.147209 11.760334 1.526419 14 C 2.980709 5.377088 6.881298 10.012103 2.539390 15 C 1.295247 4.924603 6.456274 8.845377 2.526141 16 C 5.505320 4.074049 4.245518 12.877038 2.557949 17 C 5.434139 3.598494 4.517691 12.113575 2.540576 18 C 1.375802 6.064806 7.816796 6.845029 4.389794 19 C 6.826850 4.960207 4.705554 14.159880 3.846171 20 C 6.768930 4.565593 4.953591 13.457481 3.829727 21 C 6.083350 2.197314 1.321087 12.483885 3.520766 22 C 2.309349 6.452567 7.902794 7.752271 4.739252 23 C 7.345167 5.140500 5.021262 14.397337 4.310281 24 C 2.448499 6.838586 8.750991 5.378753 5.505864 25 C 6.509557 1.320303 1.352110 12.077411 4.057655 26 C 3.734543 7.966536 9.785644 4.820136 6.773419 27 C 2.820550 6.749186 8.844264 4.820512 5.594594 28 C 4.865297 8.865950 10.773578 3.501916 7.877825 29 C 4.202003 7.785731 9.923036 3.501749 6.886175 30 C 5.056047 8.788494 10.840444 2.586257 7.930807 31 C 6.448516 9.941919 12.019474 1.159565 9.250588 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018006 2.715249 4.196056 9.464831 2.150606 34 H 3.977843 3.295395 3.911182 11.034096 2.194111 35 H 2.727894 5.317447 7.084588 9.207605 2.809715 36 H 4.013345 5.451994 6.765720 10.959742 2.750784 37 H 3.219168 6.383882 7.831071 10.051007 3.485418 38 H 3.790124 2.022814 4.123746 9.716771 1.926986 39 H 5.191697 3.547342 4.890991 11.394918 2.708208 40 H 7.568735 5.763573 5.187622 15.010924 4.704396 41 H 7.498578 5.172826 5.592590 13.845872 4.699421 42 H 6.386844 3.221634 2.148615 13.041067 3.915777 43 H 3.348707 7.281851 8.626943 7.722482 5.747007 44 H 7.239609 2.096557 2.144263 12.325270 4.891237 45 H 4.094909 8.304086 9.957322 5.620079 7.044859 46 H 2.438928 6.065640 8.218512 5.636988 4.838898 47 H 5.828511 9.780621 11.619435 3.483766 8.844220 48 H 4.828559 7.985368 10.187806 3.483556 7.229842 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400711 5.861058 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816287 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432142 5.994421 5.376860 22 C 3.901948 4.473669 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497111 24 C 4.919833 5.544277 6.993922 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148101 6.641906 8.275840 6.581897 4.716048 27 C 5.193693 5.855534 7.017863 5.293057 4.109099 28 C 7.334744 7.787288 9.377828 7.640361 5.960095 29 C 6.552063 7.126050 8.283798 6.557413 5.490807 30 C 7.512328 8.003233 9.385712 7.633648 6.287952 31 C 8.884029 9.332753 10.683542 8.931517 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153939 5.039863 3.415770 5.640876 6.466005 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944646 2.859099 3.758271 6.230447 5.516781 43 H 4.933407 5.329755 7.130528 5.814568 3.485204 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334656 6.773625 8.533645 6.910551 4.843372 46 H 4.539810 5.299984 6.186314 4.506441 3.702073 47 H 8.272116 8.666208 10.353241 8.623419 6.853540 48 H 7.012048 7.590600 8.540723 6.864704 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410762 4.182217 6.836630 4.138277 4.804067 22 C 6.631722 7.218612 1.368576 7.985681 8.492369 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715250 1.466499 9.231321 9.083544 25 C 4.525752 4.135585 7.347430 5.119586 4.766203 26 C 9.090093 9.062552 2.502870 10.451015 10.430051 27 C 8.091893 7.500334 2.474429 9.379244 8.864562 28 C 10.282359 10.051921 3.768526 11.633218 11.429334 29 C 9.407753 8.663030 3.750569 10.676551 10.014252 30 C 10.429470 9.877702 4.258803 11.740394 11.245483 31 C 11.772346 11.092335 5.685475 13.067221 12.447944 32 H 2.762486 3.830825 4.305384 3.980707 4.797048 33 H 4.117811 4.453457 3.631029 5.440120 5.704010 34 H 2.948164 4.200766 4.651190 4.234478 5.202719 35 H 4.557805 3.782429 4.045016 5.573037 4.940564 36 H 3.381295 2.936642 5.318385 4.156243 3.786664 37 H 4.560107 4.568725 4.300796 5.513609 5.517178 38 H 3.949307 2.842514 4.895522 4.994760 4.151074 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353267 4.695444 7.065883 4.017493 5.210522 43 H 7.544068 8.250245 2.210291 8.889710 9.512423 44 H 5.393287 4.648545 8.085357 5.858486 5.160747 45 H 9.206270 9.448607 2.733142 10.574182 10.794248 46 H 7.338356 6.552781 2.660254 8.577076 7.901338 47 H 11.206767 11.074433 4.640916 12.568372 12.452177 48 H 9.750365 8.750804 4.615148 10.960737 10.063765 21 22 23 24 25 21 C 0.000000 22 C 6.794376 0.000000 23 C 4.761444 8.801033 0.000000 24 C 7.896408 2.531834 9.738137 0.000000 25 C 2.087146 7.657191 5.202295 8.122610 0.000000 26 C 8.912033 3.017879 11.033327 1.399100 9.211196 27 C 8.141538 3.764935 9.692202 1.398722 8.031999 28 C 9.995368 4.397607 12.129749 2.417551 10.092093 29 C 9.312533 4.943825 10.918387 2.418300 9.024110 30 C 10.181133 5.202204 12.082118 2.792497 10.010500 31 C 11.436406 6.605427 13.347035 4.219189 11.123822 32 H 4.767352 4.221319 4.829449 5.677519 5.908326 33 H 3.238321 3.780973 6.088320 4.662062 3.880037 34 H 2.642336 4.406316 5.187477 5.937525 4.126717 35 H 6.316093 4.846450 5.701642 4.826104 6.494157 36 H 5.972467 5.788611 4.296703 6.344173 6.424795 37 H 6.863823 4.692749 5.909591 5.329497 7.510078 38 H 3.744420 5.590422 5.040341 5.599568 3.221469 39 H 4.668064 7.182955 3.362987 7.318945 4.213307 40 H 4.589983 8.502921 2.156410 9.959658 5.817699 41 H 5.635152 9.353993 2.137022 9.740794 5.274016 42 H 1.077115 6.822364 4.895897 8.238490 3.143558 43 H 7.510341 1.076282 9.768392 2.937898 8.441033 44 H 3.128021 8.504405 5.727345 8.732620 1.077061 45 H 9.000512 2.719316 11.276708 2.156614 9.517901 46 H 7.565262 4.027256 8.792147 2.139464 7.353777 47 H 10.826321 5.055483 13.115513 3.397027 10.980767 48 H 9.686345 5.882193 11.069612 3.398077 9.185566 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702873 5.016084 6.812672 6.247289 7.051872 34 H 6.926187 6.456200 8.163864 7.768202 8.539985 35 H 6.178245 4.575592 7.103732 5.757280 6.927357 36 H 7.654003 6.268849 8.694870 7.498356 8.630577 37 H 6.517124 5.458898 7.590494 6.699523 7.673555 38 H 6.893220 5.304902 7.759297 6.383268 7.540520 39 H 8.694845 6.926445 9.576412 7.997117 9.269968 40 H 11.122608 10.213021 12.353198 11.537623 12.547793 41 H 11.112819 9.388770 12.037316 10.458738 11.743652 42 H 9.189148 8.637631 10.351361 9.863710 10.662776 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824011 8.502565 10.603578 9.387007 10.406305 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370137 3.318767 0.000000 34 H 9.909977 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246006 4.686546 0.000000 36 H 9.899761 2.502486 4.719848 4.512908 1.770738 37 H 8.970881 2.478189 4.894800 4.821658 1.768292 38 H 8.713377 4.021779 2.544921 3.482242 3.454397 39 H 10.416470 4.278498 4.487971 4.651809 3.448745 40 H 13.901059 4.516153 6.118426 4.701617 6.456065 41 H 12.881625 5.766060 6.551629 6.204165 5.486912 42 H 11.964028 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596259 5.166208 5.904583 44 H 11.432374 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858967 6.894095 6.664580 46 H 4.584599 5.546139 4.578413 5.999205 3.685717 47 H 2.667720 8.937572 7.673764 8.976731 8.131243 48 H 2.667347 8.015247 6.766845 8.330718 5.952907 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061706 4.609045 2.381088 0.000000 40 H 4.977731 6.181757 5.966491 4.938706 0.000000 41 H 4.436612 6.201639 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337551 4.233850 43 H 6.830305 5.665774 6.565507 8.234414 9.341150 44 H 7.102118 8.264602 3.738352 4.569102 6.585328 45 H 7.989548 6.769658 7.381953 9.192499 11.158730 46 H 5.410867 4.803151 4.449766 5.924774 9.460701 47 H 9.690134 8.521492 8.766990 10.624903 13.251725 48 H 7.718261 7.075711 6.508771 7.981346 11.877499 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392871 7.468860 0.000000 44 H 5.468298 4.156283 9.291926 0.000000 45 H 11.550386 9.158351 2.244352 10.207825 0.000000 46 H 8.378446 8.120545 4.776501 7.796978 4.282069 47 H 13.082082 11.137488 4.688856 11.499835 2.448299 48 H 10.402243 10.322544 6.323704 9.440451 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900747 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063933220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665771209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000671 -0.000003276 -0.000002078 2 9 0.000000395 -0.000003324 -0.000000843 3 9 0.000000083 0.000000019 -0.000000532 4 8 -0.000000233 0.000001370 0.000000640 5 7 -0.000000529 -0.000001748 0.000002996 6 7 0.000000194 0.000000152 -0.000001394 7 7 -0.000000848 -0.000000263 0.000003982 8 7 -0.000000969 -0.000002175 0.000005040 9 7 -0.000000416 0.000004864 0.000000373 10 6 -0.000000019 -0.000000308 0.000000037 11 6 0.000000459 -0.000000600 -0.000001811 12 6 -0.000000173 -0.000001810 0.000001337 13 6 0.000000008 -0.000000231 -0.000000137 14 6 0.000000600 0.000001015 -0.000003083 15 6 0.000000416 -0.000001056 -0.000001735 16 6 0.000000281 -0.000001718 -0.000000583 17 6 -0.000000077 0.000001382 0.000000210 18 6 0.000000369 -0.000000661 -0.000001326 19 6 0.000000277 -0.000001687 -0.000000661 20 6 -0.000000096 0.000001501 -0.000000005 21 6 -0.000000548 -0.000002876 0.000003614 22 6 0.000000524 -0.000002502 -0.000001613 23 6 0.000000080 -0.000000069 -0.000000384 24 6 0.000000188 0.000000489 -0.000000997 25 6 -0.000001102 -0.000000479 0.000005215 26 6 0.000000284 -0.000000220 -0.000001019 27 6 -0.000000023 0.000002356 -0.000000616 28 6 0.000000097 0.000000909 -0.000000730 29 6 -0.000000148 0.000003485 -0.000000205 30 6 -0.000000105 0.000002756 -0.000000282 31 6 -0.000000321 0.000003852 0.000000105 32 1 0.000000651 -0.000001803 -0.000002389 33 1 -0.000000256 -0.000001633 0.000001650 34 1 0.000000044 -0.000003145 0.000000771 35 1 0.000000414 0.000002191 -0.000002591 36 1 0.000000608 0.000001333 -0.000003186 37 1 0.000000908 0.000000723 -0.000004425 38 1 -0.000000499 0.000001433 0.000001884 39 1 -0.000000281 0.000002593 0.000000467 40 1 0.000000409 -0.000002912 -0.000001011 41 1 -0.000000243 0.000002759 0.000000228 42 1 -0.000000390 -0.000004195 0.000003080 43 1 0.000000607 -0.000003408 -0.000001680 44 1 -0.000001373 0.000000436 0.000006206 45 1 0.000000398 -0.000001630 -0.000001341 46 1 -0.000000085 0.000002876 -0.000000546 47 1 0.000000123 0.000000350 -0.000000722 48 1 -0.000000354 0.000004887 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000041 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 53 Trust test= 0.00D+00 RLast= 2.73D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00243 0.00325 0.00408 0.00620 Eigenvalues --- 0.00830 0.00998 0.01275 0.01423 0.01610 Eigenvalues --- 0.01711 0.01868 0.01941 0.02118 0.02123 Eigenvalues --- 0.02180 0.02188 0.02206 0.02224 0.02233 Eigenvalues --- 0.02239 0.02243 0.02257 0.02274 0.02285 Eigenvalues --- 0.02301 0.02316 0.02321 0.02334 0.02493 Eigenvalues --- 0.02539 0.02600 0.03151 0.03262 0.04035 Eigenvalues --- 0.04922 0.05050 0.05154 0.05286 0.05576 Eigenvalues --- 0.05671 0.05747 0.06038 0.06342 0.06474 Eigenvalues --- 0.07511 0.08222 0.08648 0.09354 0.12578 Eigenvalues --- 0.14785 0.15274 0.15579 0.15968 0.15983 Eigenvalues --- 0.15988 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16022 0.16051 0.16074 0.16490 0.17120 Eigenvalues --- 0.17974 0.19723 0.20443 0.21855 0.22165 Eigenvalues --- 0.22612 0.22850 0.23101 0.23934 0.24056 Eigenvalues --- 0.24298 0.24465 0.24742 0.24980 0.25077 Eigenvalues --- 0.25265 0.25882 0.26247 0.27008 0.27825 Eigenvalues --- 0.28518 0.29448 0.29788 0.30179 0.31843 Eigenvalues --- 0.32839 0.33252 0.34184 0.34641 0.34974 Eigenvalues --- 0.34997 0.35047 0.35313 0.35391 0.35838 Eigenvalues --- 0.35933 0.35944 0.35981 0.36024 0.36060 Eigenvalues --- 0.36148 0.36319 0.36458 0.36519 0.36849 Eigenvalues --- 0.37536 0.41476 0.41949 0.42398 0.42966 Eigenvalues --- 0.43526 0.44930 0.45466 0.46326 0.46815 Eigenvalues --- 0.47124 0.47406 0.47946 0.48169 0.48307 Eigenvalues --- 0.48547 0.49760 0.49996 0.51551 0.52492 Eigenvalues --- 0.53533 0.53781 0.55814 0.57426 0.61462 Eigenvalues --- 0.65802 0.66651 1.28526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-4.85826061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.41324175D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95425 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15972 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00001 -0.00001 3.13791 D5 -2.88953 -0.00000 0.00000 0.00001 0.00001 -2.88952 D6 -0.81257 0.00000 0.00000 0.00001 0.00001 -0.81256 D7 1.30987 -0.00000 0.00000 0.00001 0.00001 1.30988 D8 3.02675 0.00000 0.00000 -0.00001 -0.00001 3.02674 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00001 -0.00001 -1.01145 D11 1.06432 -0.00000 0.00000 -0.00002 -0.00002 1.06431 D12 3.13147 -0.00000 0.00000 -0.00002 -0.00002 3.13145 D13 1.97096 0.00000 0.00000 -0.00002 -0.00002 1.97094 D14 -2.23646 -0.00000 0.00000 -0.00003 -0.00003 -2.23649 D15 -0.16932 -0.00000 0.00000 -0.00003 -0.00003 -0.16935 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 -0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00463 -0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 -0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00001 0.00001 -3.13917 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00001 0.00001 -0.92526 D31 1.22951 -0.00000 0.00000 0.00001 0.00001 1.22952 D32 -3.00427 0.00000 0.00000 0.00001 0.00001 -3.00426 D33 -2.98642 0.00000 0.00000 0.00001 0.00001 -2.98642 D34 -0.83164 0.00000 0.00000 0.00001 0.00001 -0.83164 D35 1.21776 0.00000 0.00000 0.00001 0.00001 1.21777 D36 1.16959 0.00000 0.00000 0.00001 0.00001 1.16960 D37 -2.95881 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90940 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83357 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00001 0.00001 -3.04000 D49 0.10128 0.00000 0.00000 0.00001 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00001 0.00001 1.18379 D51 -1.95812 0.00000 0.00000 0.00001 0.00001 -1.95812 D52 -0.93770 0.00000 0.00000 0.00001 0.00001 -0.93770 D53 2.20358 -0.00000 0.00000 0.00001 0.00001 2.20359 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04741 D60 -3.11334 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84482 0.00000 0.00000 0.00004 0.00004 1.84486 D64 -1.29074 0.00000 0.00000 0.00004 0.00004 -1.29070 D65 -2.27493 0.00000 0.00000 0.00004 0.00004 -2.27489 D66 0.87270 0.00000 0.00000 0.00004 0.00004 0.87274 D67 -0.18639 0.00000 0.00000 0.00004 0.00004 -0.18635 D68 2.96124 0.00000 0.00000 0.00004 0.00004 2.96128 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13944 0.00000 0.00000 0.00001 0.00001 -3.13942 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13992 D88 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00011 0.00011 -3.06995 D90 0.07124 0.00000 0.00000 0.00011 0.00011 0.07135 D91 0.07353 0.00000 0.00000 0.00012 0.00012 0.07364 D92 -3.06836 0.00000 0.00000 0.00012 0.00012 -3.06824 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00001 0.00001 -3.13958 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00741 D103 0.00230 0.00000 0.00000 0.00001 0.00001 0.00231 D104 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13389 D105 3.14043 -0.00000 0.00000 -0.00001 -0.00001 3.14042 D106 0.00046 -0.00000 0.00000 -0.00001 -0.00001 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00001 -0.00001 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00001 -0.00001 3.13457 D112 -0.00411 0.00000 0.00000 -0.00001 -0.00001 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00023 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000619 0.000006 NO RMS Displacement 0.000094 0.000004 NO Predicted change in Energy=-4.299995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564492 2.599789 2 9 0 -3.557539 -0.955145 1.729989 3 9 0 -6.923263 -0.957159 -1.512611 4 8 0 -0.782787 0.322960 -1.210303 5 7 0 -2.190428 1.985947 0.815496 6 7 0 1.565175 -1.041361 0.233723 7 7 0 -1.982573 2.729237 -0.292372 8 7 0 -3.806233 3.454656 0.810916 9 7 0 8.666947 0.761176 -1.745540 10 6 0 -1.503970 -0.181595 -0.113335 11 6 0 -0.863030 -1.543009 0.272769 12 6 0 -1.380889 0.814001 1.059652 13 6 0 -2.968595 -0.394094 -0.487061 14 6 0 -0.774525 -2.470762 -0.935605 15 6 0 0.493427 -1.360998 0.887062 16 6 0 -3.929606 -0.773079 0.443025 17 6 0 -3.407207 -0.213380 -1.795953 18 6 0 2.658340 -0.932612 1.061971 19 6 0 -5.260551 -0.968999 0.133901 20 6 0 -4.733953 -0.399474 -2.159440 21 6 0 -3.286232 2.421648 1.449481 22 6 0 2.399020 -1.179815 2.382821 23 6 0 -5.637149 -0.774490 -1.182834 24 6 0 3.955734 -0.572928 0.480582 25 6 0 -2.976609 3.597025 -0.247223 26 6 0 5.120968 -0.528825 1.253734 27 6 0 4.036931 -0.265312 -0.881476 28 6 0 6.333020 -0.185375 0.687614 29 6 0 5.244285 0.078761 -1.459292 30 6 0 6.401036 0.120911 -0.675758 31 6 0 7.651040 0.474299 -1.265721 32 1 0 -1.516370 -1.984677 1.025822 33 1 0 -0.338553 1.115765 1.145140 34 1 0 -1.705172 0.377061 1.998904 35 1 0 -0.101500 -2.047754 -1.676992 36 1 0 -1.756194 -2.607127 -1.386124 37 1 0 -0.393870 -3.444436 -0.632647 38 1 0 -1.026752 1.259087 -1.300759 39 1 0 -2.679450 0.074457 -2.539664 40 1 0 -5.971764 -1.258645 0.891710 41 1 0 -5.066925 -0.258410 -3.176667 42 1 0 -3.653683 1.968022 2.354677 43 1 0 3.073735 -1.158545 3.221088 44 1 0 -3.098598 4.356347 -1.001284 45 1 0 5.086069 -0.769072 2.306738 46 1 0 3.137160 -0.299502 -1.477091 47 1 0 7.227857 -0.154969 1.291946 48 1 0 5.298113 0.315495 -2.512018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433329 0.000000 3 F 8.724056 4.673602 0.000000 4 O 4.518698 4.240061 6.279772 0.000000 5 N 4.941264 3.369765 6.040007 2.975036 0.000000 6 N 2.557699 5.337457 8.666623 3.075632 4.858766 7 N 5.852323 4.488333 6.284020 2.841171 1.350205 8 N 7.008651 4.511418 5.880370 4.799382 2.183564 9 N 9.328493 12.824318 15.686350 9.475019 11.222368 10 C 3.786687 2.865898 5.650505 1.406421 2.456051 11 C 2.829619 3.119207 6.344858 2.384907 3.809208 12 C 3.543434 2.883928 6.361718 2.398238 1.445137 13 C 4.970106 2.361556 4.124099 2.411431 2.822551 14 C 3.954047 4.140972 6.358530 2.807206 4.993334 15 C 1.743271 4.157592 7.805691 2.977143 4.290716 16 C 5.210172 1.351983 3.580555 3.719847 3.282636 17 C 6.197021 3.606256 3.605016 2.741938 3.624535 18 C 2.533473 6.251712 9.921501 4.310574 5.664740 19 C 6.520919 2.334082 2.340032 4.850403 4.315314 20 C 7.351543 4.101266 2.349995 4.127285 4.583667 21 C 5.785943 3.399269 5.780858 4.212622 1.338865 22 C 1.710317 5.996438 10.105886 5.029192 5.791510 23 C 7.462304 3.583567 1.340227 4.976945 4.846981 24 C 3.971408 7.626033 11.066753 5.110312 6.665981 25 C 6.972075 4.996909 6.157749 4.057078 2.083992 26 C 4.692399 8.702014 12.365259 6.453785 7.744200 27 C 4.963128 8.060496 11.000129 4.866608 6.835779 28 C 6.063435 9.975081 13.459780 7.382087 8.796599 29 C 6.277309 9.418736 12.211682 6.037153 8.005433 30 C 6.748422 10.301395 13.394010 7.206516 8.917143 31 C 8.171207 11.689732 14.646513 8.435367 10.172071 32 H 2.788450 2.392103 6.060852 3.295996 4.032920 33 H 3.236908 3.872027 7.397233 2.524678 2.072516 34 H 3.184715 2.297467 6.429569 3.339571 2.055345 35 H 4.386782 4.974487 6.910345 2.510425 5.181395 36 H 4.820696 3.960309 5.425587 3.092546 5.111949 37 H 3.909444 4.667699 7.042290 3.831216 5.900321 38 H 5.131476 4.526935 6.302814 0.971615 2.522102 39 H 6.390516 4.478957 4.486537 2.329439 3.892304 40 H 6.938945 2.573578 2.603268 5.817681 4.983141 41 H 8.298893 5.180633 2.589078 4.749570 5.408210 42 H 5.648202 2.990717 5.848311 4.863883 2.123797 43 H 2.442510 6.799893 11.062930 6.058452 6.586813 44 H 7.925304 5.990195 6.566800 4.655629 3.121580 45 H 4.421382 8.664827 12.603446 6.928606 7.922205 46 H 4.892383 7.452129 10.081958 3.978017 6.233973 47 H 6.760361 10.823905 14.448641 8.405955 9.670295 48 H 7.097901 9.901097 12.328037 6.218671 8.363074 6 7 8 9 10 6 N 0.000000 7 N 5.203912 0.000000 8 N 7.028467 2.251491 0.000000 9 N 7.589584 10.926904 13.014243 0.000000 10 C 3.206135 2.955344 4.401928 10.344103 0.000000 11 C 2.479790 4.452510 5.824834 10.010160 1.553489 12 C 3.578243 2.420356 3.594053 10.432204 1.543457 13 C 4.636114 3.281058 4.147199 11.760283 1.526418 14 C 2.980724 5.377092 6.881290 10.012134 2.539390 15 C 1.295247 4.924598 6.456268 8.845374 2.526140 16 C 5.505307 4.074059 4.245504 12.876991 2.557948 17 C 5.434125 3.598517 4.517684 12.113525 2.540575 18 C 1.375802 6.064772 7.816767 6.845027 4.389783 19 C 6.826840 4.960221 4.705540 14.159837 3.846171 20 C 6.768919 4.565618 4.953584 13.457434 3.829727 21 C 6.083309 2.197314 1.321087 12.483742 3.520756 22 C 2.309349 6.452574 7.902808 7.752271 4.739259 23 C 7.345157 5.140520 5.021251 14.397294 4.310281 24 C 2.448497 6.838512 8.750924 5.378753 5.505837 25 C 6.509511 1.320303 1.352111 12.077226 4.057654 26 C 3.734538 7.966537 9.785659 4.820136 6.773422 27 C 2.820549 6.748985 8.844070 4.820512 5.594518 28 C 4.865293 8.865913 10.773554 3.501916 7.877813 29 C 4.202002 7.785512 9.922821 3.501749 6.886097 30 C 5.056044 8.788359 10.840313 2.586257 7.930760 31 C 6.448512 9.941763 12.019320 1.159565 9.250535 32 H 3.318612 4.916906 5.905590 10.905049 2.132824 33 H 3.017955 2.715241 4.196060 9.464713 2.150605 34 H 3.977808 3.295395 3.911185 11.034004 2.194113 35 H 2.727905 5.317448 7.084578 9.207630 2.809715 36 H 4.013355 5.452002 6.765711 10.959768 2.750784 37 H 3.219196 6.383886 7.831063 10.051075 3.485418 38 H 3.790091 2.022814 4.123736 9.716664 1.926987 39 H 5.191683 3.547367 4.890988 11.394865 2.708208 40 H 7.568726 5.763584 5.187606 15.010883 4.704395 41 H 7.498568 5.172854 5.592586 13.845826 4.699420 42 H 6.386808 3.221633 2.148616 13.040942 3.915763 43 H 3.348707 7.281861 8.626964 7.722483 5.747016 44 H 7.239563 2.096558 2.144263 12.325064 4.891238 45 H 4.094903 8.304170 9.957429 5.620080 7.044892 46 H 2.438929 6.065351 8.218234 5.636989 4.838783 47 H 5.828506 9.780630 11.619463 3.483766 8.844225 48 H 4.828558 7.985072 10.187509 3.483556 7.229738 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524407 0.000000 14 C 1.526017 3.890809 3.054125 0.000000 15 C 1.500153 2.876364 3.848209 2.482215 0.000000 16 C 3.166333 3.065129 1.390048 3.838917 4.483976 17 C 3.538412 3.649104 1.392205 3.573091 4.871400 18 C 3.659982 4.400685 5.861049 4.259199 2.213810 19 C 4.436999 4.368968 2.443189 4.850109 5.816286 20 C 4.712468 4.803969 2.431742 4.633041 6.126272 21 C 4.793231 2.523257 3.432127 5.994412 5.376854 22 C 3.901949 4.473678 6.137172 4.769685 2.429282 23 C 5.049912 5.066340 2.783879 5.155925 6.497109 24 C 4.919830 5.544225 6.993900 5.289869 3.574052 25 C 5.581895 3.464025 3.998327 6.491616 6.157089 26 C 6.148097 6.641912 8.275841 6.581882 4.716046 27 C 5.193690 5.855396 7.017801 5.293114 4.109097 28 C 7.334739 7.787268 9.377817 7.640356 5.960093 29 C 6.552058 7.125909 8.283732 6.557468 5.490804 30 C 7.512323 8.003148 9.385671 7.633673 6.287949 31 C 8.884024 9.332657 10.683495 8.931546 7.696377 32 H 1.090418 2.802160 2.632057 2.152628 2.108913 33 H 2.846961 1.088501 3.443963 4.169262 2.625481 34 H 2.715771 1.085482 2.893258 4.193750 3.015109 35 H 2.153199 4.161214 3.517208 1.086993 2.720284 36 H 2.163796 4.222179 2.678758 1.088685 3.432347 37 H 2.157618 4.687469 3.994369 1.088450 2.727182 38 H 3.217847 2.427974 2.676913 3.756159 3.736624 39 H 3.718247 3.897213 2.125164 3.560882 4.885707 40 H 5.153941 5.039862 3.415770 5.640886 6.466003 41 H 5.587623 5.716934 3.413997 5.323678 6.974748 42 H 4.944635 2.859099 3.758246 6.230434 5.516774 43 H 4.933408 5.329767 7.130533 5.814561 3.485205 44 H 6.436099 4.443669 4.779960 7.212145 7.011172 45 H 6.334650 6.773691 8.533671 6.910507 4.843368 46 H 4.539807 5.299785 6.186222 4.506536 3.702070 47 H 8.272111 8.666219 10.353244 8.623398 6.853538 48 H 7.012044 7.590415 8.540634 6.864783 6.119590 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618880 6.743580 0.000000 19 C 1.380347 2.780320 7.973171 0.000000 20 C 2.749432 1.388168 8.081319 2.420966 0.000000 21 C 3.410743 4.182206 6.836604 4.138258 4.804055 22 C 6.631724 7.218616 1.368576 7.985682 8.492372 23 C 2.357779 2.379791 8.595306 1.383275 1.382085 24 C 7.887969 7.715230 1.466499 9.231303 9.083527 25 C 4.525754 4.135597 7.347397 5.119592 4.766218 26 C 9.090093 9.062552 2.502869 10.451015 10.430051 27 C 8.091838 7.500276 2.474428 9.379197 8.864513 28 C 10.282349 10.051910 3.768525 11.633209 11.429324 29 C 9.407694 8.662966 3.750568 10.676499 10.014197 30 C 10.429432 9.877662 4.258802 11.740360 11.245447 31 C 11.772303 11.092289 5.685474 13.067181 12.447902 32 H 2.762487 3.830819 4.305386 3.980706 4.797041 33 H 4.117810 4.453458 3.630996 5.440121 5.704011 34 H 2.948167 4.200772 4.651163 4.234482 5.202725 35 H 4.557813 3.782430 4.045019 5.573047 4.940567 36 H 3.381307 2.936636 5.318390 4.156255 3.786661 37 H 4.560115 4.568720 4.300811 5.513616 5.517174 38 H 3.949309 2.842523 4.895503 4.994764 4.151084 39 H 3.343297 1.079623 6.517512 3.859900 2.142466 40 H 2.146509 3.859154 8.637938 1.078885 3.402921 41 H 3.828909 2.159413 8.837438 3.391502 1.079592 42 H 3.353234 4.695422 7.065861 4.017457 5.210496 43 H 7.544071 8.250251 2.210291 8.889712 9.512427 44 H 5.393293 4.648563 8.085322 5.858498 5.160770 45 H 9.206294 9.448630 2.733141 10.574201 10.794266 46 H 7.338277 6.552696 2.660251 8.577008 7.901267 47 H 11.206770 11.074435 4.640916 12.568374 12.452178 48 H 9.750286 8.750717 4.615146 10.960666 10.063689 21 22 23 24 25 21 C 0.000000 22 C 6.794391 0.000000 23 C 4.761428 8.801034 0.000000 24 C 7.896348 2.531834 9.738120 0.000000 25 C 2.087147 7.657200 5.202306 8.122535 0.000000 26 C 8.912049 3.017884 11.033327 1.399100 9.211203 27 C 8.141365 3.764931 9.692157 1.398722 8.031791 28 C 9.995349 4.397612 12.129739 2.417550 10.092059 29 C 9.312346 4.943822 10.918336 2.418299 9.023878 30 C 10.181021 5.202204 12.082084 2.792496 10.010356 31 C 11.436276 6.605427 13.346996 4.219188 11.123654 32 H 4.767348 4.221319 4.829444 5.677521 5.908328 33 H 3.238328 3.780985 6.088321 4.661997 3.880034 34 H 2.642339 4.406319 5.187482 5.937477 4.126719 35 H 6.316083 4.846443 5.701649 4.826115 6.494153 36 H 5.972458 5.788607 4.296708 6.344184 6.424796 37 H 6.863815 4.692738 5.909593 5.329530 7.510077 38 H 3.744411 5.590432 5.040347 5.599520 3.221464 39 H 4.668058 7.182961 3.362987 7.318925 4.213321 40 H 4.589962 8.502921 2.156410 9.959641 5.817702 41 H 5.635142 9.353996 2.137023 9.740778 5.274035 42 H 1.077115 6.822381 4.895865 8.238439 3.143559 43 H 7.510363 1.076282 9.768394 2.937898 8.441047 44 H 3.128021 8.504414 5.727364 8.732541 1.077061 45 H 9.000611 2.719325 11.276726 2.156613 9.517998 46 H 7.565015 4.027248 8.792082 2.139464 7.353480 47 H 10.826349 5.055490 13.115514 3.397027 10.980784 48 H 9.686090 5.882188 11.069542 3.398077 9.185247 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381130 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399007 1.397775 0.000000 31 C 3.708798 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118264 8.060074 7.492665 8.367448 33 H 5.702880 5.015915 6.812648 6.247121 7.051770 34 H 6.926189 6.456081 8.163843 7.768079 8.539908 35 H 6.178226 4.575648 7.103722 5.757332 6.927377 36 H 7.653988 6.268896 8.694863 7.498403 8.630597 37 H 6.517105 5.459006 7.590495 6.699630 7.673611 38 H 6.893224 5.304760 7.759275 6.383119 7.540432 39 H 8.694846 6.926385 9.576401 7.997049 9.269926 40 H 11.122608 10.212976 12.353189 11.537574 12.547761 41 H 11.112818 9.388724 12.037306 10.458685 11.743617 42 H 9.189169 8.637477 10.351350 9.863544 10.662679 43 H 2.908297 4.307743 4.241284 5.305485 5.281416 44 H 9.824015 8.502344 10.603538 9.386757 10.406148 45 H 1.080627 3.393992 2.125359 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.387000 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764177 0.000000 33 H 8.370025 3.318770 0.000000 34 H 9.909891 2.561316 1.772638 0.000000 35 H 8.162829 3.051400 4.245996 4.686545 0.000000 36 H 9.899784 2.502487 4.719844 4.512914 1.770738 37 H 8.970945 2.478189 4.894795 4.821660 1.768292 38 H 8.713277 4.021780 2.544913 3.482241 3.454395 39 H 10.416421 4.278490 4.487973 4.651816 3.448740 40 H 13.901021 4.516154 6.118425 4.701619 6.456076 41 H 12.881584 5.766052 6.551632 6.204172 5.486913 42 H 11.963914 4.685914 3.630346 2.540557 6.708115 43 H 6.614330 5.154682 4.596276 5.166214 5.904575 44 H 11.432188 6.842601 4.767217 5.174697 7.102935 45 H 4.570286 6.834519 5.859048 6.894152 6.664534 46 H 4.584600 5.546146 4.578172 5.999038 3.685820 47 H 2.667719 8.937570 7.673778 8.976739 8.131218 48 H 2.667346 8.015253 6.766627 8.330559 5.952986 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792708 0.000000 39 H 3.061691 4.609035 2.381101 0.000000 40 H 4.977747 6.181767 5.966493 4.938706 0.000000 41 H 4.436604 6.201632 4.705828 2.493313 4.286128 42 H 6.206935 6.988933 4.556925 5.337535 4.233811 43 H 6.830300 5.665762 6.565519 8.234421 9.341149 44 H 7.102121 8.264603 3.738348 4.569122 6.585336 45 H 7.989508 6.769586 7.382009 9.192521 11.158748 46 H 5.410945 4.803319 4.449546 5.924683 9.460638 47 H 9.690113 8.521465 8.766998 10.624905 13.251727 48 H 7.718329 7.075860 6.508567 7.981252 11.877433 41 42 43 44 45 41 H 0.000000 42 H 6.127807 0.000000 43 H 10.392875 7.468885 0.000000 44 H 5.468326 4.156283 9.291940 0.000000 45 H 11.550402 9.158452 2.244374 10.207923 0.000000 46 H 8.378380 8.120324 4.776491 7.796666 4.282068 47 H 13.082081 11.137522 4.688868 11.499849 2.448301 48 H 10.402170 10.322316 6.323698 9.440104 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473664 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900725 0.0620338 0.0603210 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4089412888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3691250621 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000001 0.000006 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2428 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3394 3097. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000545 -0.000003374 -0.000002122 2 9 0.000000348 -0.000003330 -0.000000945 3 9 0.000000204 0.000000009 -0.000000459 4 8 -0.000000159 0.000001326 0.000000575 5 7 -0.000000751 -0.000001852 0.000002522 6 7 0.000000361 0.000000157 -0.000001363 7 7 -0.000000575 -0.000000103 0.000004032 8 7 -0.000001094 -0.000002201 0.000005247 9 7 -0.000000338 0.000004800 0.000000331 10 6 0.000000212 -0.000000211 -0.000000019 11 6 0.000000375 -0.000000508 -0.000001705 12 6 -0.000000109 -0.000001632 0.000001439 13 6 -0.000000101 -0.000000195 -0.000000281 14 6 0.000000633 0.000000821 -0.000003277 15 6 0.000000472 -0.000000832 -0.000001607 16 6 0.000000122 -0.000001862 -0.000000286 17 6 -0.000000106 0.000001445 0.000000187 18 6 0.000000108 -0.000000812 -0.000001389 19 6 0.000000542 -0.000001688 -0.000000505 20 6 -0.000000140 0.000001477 0.000000043 21 6 -0.000000325 -0.000002786 0.000003864 22 6 0.000000554 -0.000002345 -0.000001518 23 6 -0.000000071 -0.000000015 -0.000000712 24 6 0.000000354 0.000000509 -0.000000851 25 6 -0.000001179 -0.000000783 0.000005247 26 6 0.000000369 -0.000000134 -0.000000981 27 6 0.000000004 0.000002374 -0.000001035 28 6 -0.000000024 0.000000871 -0.000000414 29 6 -0.000000241 0.000003399 -0.000000142 30 6 -0.000000048 0.000002820 -0.000000555 31 6 -0.000000511 0.000003839 0.000000203 32 1 0.000000673 -0.000001800 -0.000002414 33 1 -0.000000274 -0.000001612 0.000001775 34 1 -0.000000030 -0.000003251 0.000000652 35 1 0.000000409 0.000002201 -0.000002610 36 1 0.000000667 0.000001351 -0.000003134 37 1 0.000000886 0.000000747 -0.000004430 38 1 -0.000000635 0.000001371 0.000001971 39 1 -0.000000267 0.000002626 0.000000513 40 1 0.000000372 -0.000002940 -0.000001006 41 1 -0.000000264 0.000002767 0.000000214 42 1 -0.000000426 -0.000004124 0.000003020 43 1 0.000000625 -0.000003388 -0.000001690 44 1 -0.000001353 0.000000424 0.000006177 45 1 0.000000426 -0.000001600 -0.000001382 46 1 -0.000000022 0.000002840 -0.000000505 47 1 0.000000146 0.000000371 -0.000000694 48 1 -0.000000359 0.000004832 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006177 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000092 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= 6.50D-11 DEPred=-4.30D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 2.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00136 0.00209 0.00300 0.00365 0.00619 Eigenvalues --- 0.00826 0.00993 0.01295 0.01417 0.01609 Eigenvalues --- 0.01684 0.01870 0.01932 0.02116 0.02123 Eigenvalues --- 0.02180 0.02189 0.02200 0.02225 0.02234 Eigenvalues --- 0.02237 0.02244 0.02257 0.02277 0.02286 Eigenvalues --- 0.02300 0.02315 0.02320 0.02333 0.02500 Eigenvalues --- 0.02540 0.02609 0.03161 0.03266 0.04070 Eigenvalues --- 0.04921 0.05083 0.05172 0.05333 0.05564 Eigenvalues --- 0.05673 0.05747 0.06006 0.06439 0.06491 Eigenvalues --- 0.07512 0.08251 0.08541 0.09374 0.12471 Eigenvalues --- 0.14852 0.15212 0.15549 0.15913 0.15985 Eigenvalues --- 0.15993 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16019 0.16051 0.16077 0.16395 0.17146 Eigenvalues --- 0.18022 0.19820 0.20744 0.21804 0.22134 Eigenvalues --- 0.22746 0.22855 0.23037 0.23924 0.24034 Eigenvalues --- 0.24253 0.24513 0.24746 0.24978 0.25085 Eigenvalues --- 0.25255 0.25869 0.26106 0.27086 0.27875 Eigenvalues --- 0.28537 0.29407 0.29844 0.30245 0.32042 Eigenvalues --- 0.32859 0.33238 0.34180 0.34648 0.34965 Eigenvalues --- 0.34996 0.35056 0.35327 0.35383 0.35787 Eigenvalues --- 0.35933 0.35945 0.35986 0.36024 0.36060 Eigenvalues --- 0.36137 0.36308 0.36452 0.36516 0.36792 Eigenvalues --- 0.37428 0.41502 0.41988 0.42399 0.42976 Eigenvalues --- 0.43528 0.45068 0.45521 0.46256 0.46633 Eigenvalues --- 0.47085 0.47398 0.47826 0.48164 0.48298 Eigenvalues --- 0.48541 0.49541 0.50025 0.51358 0.52577 Eigenvalues --- 0.53478 0.53759 0.55813 0.57450 0.61768 Eigenvalues --- 0.65701 0.66974 1.28510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.52521330D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39975 0.60025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 -0.00000 0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95425 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 0.00000 -0.00000 2.11709 A38 2.17922 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15972 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 0.00000 2.07563 A47 2.20751 0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 -0.00000 0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 0.00000 -0.00000 0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13791 0.00000 0.00001 -0.00000 0.00001 3.13792 D5 -2.88952 0.00000 -0.00001 -0.00001 -0.00001 -2.88953 D6 -0.81256 -0.00000 -0.00000 -0.00001 -0.00001 -0.81257 D7 1.30988 -0.00000 -0.00001 -0.00001 -0.00001 1.30987 D8 3.02674 -0.00000 0.00000 0.00000 0.00001 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01145 -0.00000 0.00001 0.00001 0.00001 -1.01144 D11 1.06431 0.00000 0.00001 0.00001 0.00002 1.06432 D12 3.13145 0.00000 0.00001 0.00001 0.00002 3.13147 D13 1.97094 0.00000 0.00001 0.00001 0.00003 1.97097 D14 -2.23649 0.00000 0.00002 0.00002 0.00003 -2.23646 D15 -0.16935 0.00000 0.00002 0.00002 0.00003 -0.16931 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 -0.00000 -0.00000 -0.00001 -3.01608 D19 0.13199 -0.00000 -0.00001 -0.00001 -0.00001 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D21 3.13133 0.00000 -0.00000 0.00000 0.00000 3.13133 D22 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D23 -3.13917 -0.00000 -0.00001 0.00000 -0.00001 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92526 -0.00000 -0.00000 0.00000 -0.00000 -0.92527 D31 1.22952 0.00000 -0.00000 0.00000 -0.00000 1.22951 D32 -3.00426 -0.00000 -0.00000 0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 -0.00000 -0.83164 D35 1.21777 -0.00000 -0.00000 0.00000 -0.00000 1.21777 D36 1.16960 -0.00000 -0.00000 0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 0.00000 -0.00000 -2.95881 D38 -0.90940 -0.00000 -0.00000 0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83357 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 0.00000 -0.00000 0.10128 D50 1.18379 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20359 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 0.00000 0.00000 -1.04232 D58 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D59 1.04741 0.00000 -0.00000 0.00000 0.00000 1.04741 D60 -3.11334 -0.00000 -0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 0.00000 0.00000 1.07045 D62 -1.02361 -0.00000 -0.00000 0.00000 0.00000 -1.02361 D63 1.84486 -0.00000 -0.00002 0.00000 -0.00002 1.84484 D64 -1.29070 -0.00000 -0.00002 0.00000 -0.00002 -1.29072 D65 -2.27489 -0.00000 -0.00002 0.00000 -0.00002 -2.27491 D66 0.87274 -0.00000 -0.00002 0.00000 -0.00002 0.87272 D67 -0.18635 -0.00000 -0.00002 0.00000 -0.00002 -0.18637 D68 2.96128 -0.00000 -0.00002 0.00000 -0.00002 2.96126 D69 0.00562 -0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 -0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 -0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 -0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 -0.00000 0.00000 0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 0.00000 -0.00563 D85 0.00360 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13942 -0.00000 -0.00001 0.00000 -0.00001 -3.13943 D87 -3.13992 0.00000 0.00001 0.00000 0.00001 -3.13991 D88 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.06995 -0.00000 -0.00006 -0.00000 -0.00007 -3.07002 D90 0.07135 -0.00000 -0.00007 -0.00000 -0.00007 0.07128 D91 0.07364 -0.00000 -0.00007 -0.00000 -0.00007 0.07357 D92 -3.06824 -0.00000 -0.00007 -0.00000 -0.00007 -3.06832 D93 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13958 -0.00000 -0.00000 0.00000 -0.00000 -3.13958 D102 0.00741 -0.00000 -0.00001 0.00000 -0.00001 0.00740 D103 0.00231 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13389 0.00000 -0.00001 -0.00000 -0.00001 -3.13390 D105 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D110 -3.14039 0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00001 0.00000 0.00001 3.13457 D112 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00023 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13893 -0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-6.199689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564462 2.599778 2 9 0 -3.557541 -0.955176 1.729976 3 9 0 -6.923260 -0.957169 -1.512628 4 8 0 -0.782794 0.322993 -1.210296 5 7 0 -2.190455 1.985942 0.815521 6 7 0 1.565183 -1.041349 0.233711 7 7 0 -1.982619 2.729240 -0.292344 8 7 0 -3.806262 3.454649 0.810978 9 7 0 8.666982 0.761097 -1.745543 10 6 0 -1.503975 -0.181581 -0.113335 11 6 0 -0.863024 -1.542994 0.272754 12 6 0 -1.380905 0.814002 1.059664 13 6 0 -2.968598 -0.394088 -0.487066 14 6 0 -0.774511 -2.470733 -0.935631 15 6 0 0.493432 -1.360980 0.887049 16 6 0 -3.929607 -0.773094 0.443014 17 6 0 -3.407210 -0.213359 -1.795956 18 6 0 2.658344 -0.932595 1.061963 19 6 0 -5.260550 -0.969019 0.133885 20 6 0 -4.733954 -0.399458 -2.159447 21 6 0 -3.286248 2.421640 1.449529 22 6 0 2.399020 -1.179787 2.382814 23 6 0 -5.637148 -0.774495 -1.182848 24 6 0 3.955744 -0.572926 0.480575 25 6 0 -2.976656 3.597026 -0.247174 26 6 0 5.120961 -0.528744 1.253750 27 6 0 4.036965 -0.265407 -0.881504 28 6 0 6.333019 -0.185313 0.687631 29 6 0 5.244325 0.078645 -1.459319 30 6 0 6.401059 0.120872 -0.675763 31 6 0 7.651070 0.474238 -1.265725 32 1 0 -1.516360 -1.984676 1.025801 33 1 0 -0.338572 1.115774 1.145161 34 1 0 -1.705188 0.377045 1.998908 35 1 0 -0.101488 -2.047713 -1.677013 36 1 0 -1.756178 -2.607101 -1.386151 37 1 0 -0.393849 -3.444408 -0.632683 38 1 0 -1.026776 1.259116 -1.300746 39 1 0 -2.679455 0.074495 -2.539661 40 1 0 -5.971762 -1.258683 0.891689 41 1 0 -5.066926 -0.258382 -3.176673 42 1 0 -3.653685 1.968008 2.354728 43 1 0 3.073732 -1.158517 3.221082 44 1 0 -3.098658 4.356352 -1.001229 45 1 0 5.086043 -0.768908 2.306772 46 1 0 3.137209 -0.299656 -1.477136 47 1 0 7.227841 -0.154846 1.291981 48 1 0 5.298173 0.315302 -2.512061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518687 4.240063 6.279773 0.000000 5 N 4.941242 3.369766 6.040002 2.975038 0.000000 6 N 2.557699 5.337465 8.666629 3.075643 4.858788 7 N 5.852305 4.488327 6.283999 2.841169 1.350205 8 N 7.008625 4.511428 5.880388 4.799394 2.183564 9 N 9.328493 12.824343 15.686374 9.475056 11.222444 10 C 3.786676 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119206 6.344860 2.384907 3.809208 12 C 3.543413 2.883930 6.361716 2.398239 1.445137 13 C 4.970098 2.361557 4.124099 2.411432 2.822550 14 C 3.954055 4.140969 6.358531 2.807208 4.993335 15 C 1.743271 4.157594 7.805693 2.977142 4.290718 16 C 5.210165 1.351983 3.580555 3.719849 3.282634 17 C 6.197014 3.606256 3.605016 2.741939 3.624531 18 C 2.533473 6.251718 9.921505 4.310579 5.664756 19 C 6.520914 2.334081 2.340032 4.850404 4.315310 20 C 7.351538 4.101266 2.349996 4.127286 4.583662 21 C 5.785916 3.399284 5.780880 4.212633 1.338865 22 C 1.710317 5.996438 10.105886 5.029187 5.791505 23 C 7.462300 3.583567 1.340227 4.976946 4.846977 24 C 3.971408 7.626045 11.066763 5.110328 6.666016 25 C 6.972054 4.996908 6.157739 4.057084 2.083992 26 C 4.692397 8.702013 12.365260 6.453781 7.744191 27 C 4.963131 8.060529 11.000154 4.866662 6.835879 28 C 6.063433 9.975086 13.459786 7.382092 8.796608 29 C 6.277311 9.418770 12.211711 6.037208 8.005539 30 C 6.748423 10.301416 13.394029 7.206547 8.917205 31 C 8.171207 11.689756 14.646535 8.435402 10.172141 32 H 2.788451 2.392102 6.060855 3.295995 4.032918 33 H 3.236883 3.872028 7.397233 2.524681 2.072517 34 H 3.184696 2.297466 6.429564 3.339570 2.055344 35 H 4.386788 4.974486 6.910346 2.510428 5.181398 36 H 4.820702 3.960304 5.425588 3.092547 5.111947 37 H 3.909459 4.667695 7.042291 3.831217 5.900321 38 H 5.131465 4.526935 6.302804 0.971615 2.522105 39 H 6.390509 4.478957 4.486537 2.329439 3.892300 40 H 6.938941 2.573578 2.603267 5.817682 4.983139 41 H 8.298889 5.180634 2.589079 4.749570 5.408206 42 H 5.648172 2.990746 5.848352 4.863896 2.123798 43 H 2.442510 6.799892 11.062930 6.058447 6.586806 44 H 7.925284 5.990190 6.566781 4.655633 3.121579 45 H 4.421379 8.664810 12.603437 6.928583 7.922150 46 H 4.892388 7.452177 10.081995 3.978104 6.234119 47 H 6.760358 10.823901 14.448641 8.405950 9.670279 48 H 7.097904 9.901144 12.328077 6.218746 8.363217 6 7 8 9 10 6 N 0.000000 7 N 5.203938 0.000000 8 N 7.028489 2.251491 0.000000 9 N 7.589585 10.927002 13.014332 0.000000 10 C 3.206146 2.955338 4.401938 10.344134 0.000000 11 C 2.479790 4.452506 5.824841 10.010163 1.553489 12 C 3.578262 2.420356 3.594054 10.432259 1.543457 13 C 4.636123 3.281044 4.147214 11.760311 1.526419 14 C 2.980716 5.377087 6.881302 10.012116 2.539391 15 C 1.295247 4.924601 6.456272 8.845375 2.526140 16 C 5.505314 4.074046 4.245518 12.877017 2.557949 17 C 5.434133 3.598499 4.517702 12.113555 2.540576 18 C 1.375802 6.064794 7.816780 6.845028 4.389789 19 C 6.826846 4.960204 4.705555 14.159862 3.846171 20 C 6.768926 4.565597 4.953603 13.457462 3.829727 21 C 6.083329 2.197314 1.321087 12.483814 3.520767 22 C 2.309349 6.452575 7.902796 7.752271 4.739255 23 C 7.345163 5.140500 5.021270 14.397319 4.310282 24 C 2.448498 6.838557 8.750958 5.378753 5.505852 25 C 6.509537 1.320303 1.352110 12.077330 4.057656 26 C 3.734541 7.966537 9.785641 4.820136 6.773419 27 C 2.820549 6.749105 8.844181 4.820511 5.594562 28 C 4.865295 8.865935 10.773558 3.501916 7.877818 29 C 4.202003 7.785641 9.922942 3.501748 6.886141 30 C 5.056046 8.788438 10.840382 2.586257 7.930786 31 C 6.448514 9.941854 12.019401 1.159565 9.250564 32 H 3.318611 4.916900 5.905596 10.905048 2.132823 33 H 3.017981 2.715250 4.196056 9.464776 2.150606 34 H 3.977825 3.295395 3.911182 11.034053 2.194111 35 H 2.727898 5.317447 7.084592 9.207615 2.809716 36 H 4.013349 5.451992 6.765725 10.959753 2.750784 37 H 3.219183 6.383882 7.831073 10.051039 3.485418 38 H 3.790112 2.022814 4.123747 9.716728 1.926985 39 H 5.191691 3.547349 4.891004 11.394897 2.708207 40 H 7.568732 5.763568 5.187620 15.010907 4.704396 41 H 7.498575 5.172832 5.592605 13.845854 4.699421 42 H 6.386824 3.221633 2.148615 13.041000 3.915778 43 H 3.348707 7.281861 8.626948 7.722482 5.747012 44 H 7.239590 2.096557 2.144263 12.325183 4.891238 45 H 4.094907 8.304121 9.957356 5.620080 7.044871 46 H 2.438928 6.065524 8.218398 5.636988 4.838851 47 H 5.828510 9.780624 11.619434 3.483766 8.844221 48 H 4.828559 7.985247 10.187680 3.483555 7.229798 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054125 0.000000 15 C 1.500153 2.876366 3.848210 2.482216 0.000000 16 C 3.166334 3.065128 1.390048 3.838916 4.483977 17 C 3.538414 3.649102 1.392205 3.573094 4.871402 18 C 3.659982 4.400698 5.861054 4.259195 2.213810 19 C 4.437000 4.368967 2.443189 4.850108 5.816287 20 C 4.712470 4.803968 2.431742 4.633044 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376856 22 C 3.901949 4.473673 6.137170 4.769687 2.429281 23 C 5.049914 5.066339 2.783879 5.155927 6.497111 24 C 4.919832 5.544253 6.993913 5.289861 3.574053 25 C 5.581896 3.464025 3.998325 6.491619 6.157093 26 C 6.148099 6.641904 8.275840 6.581892 4.716048 27 C 5.193692 5.855474 7.017838 5.293080 4.109098 28 C 7.334742 7.787275 9.377823 7.640360 5.960095 29 C 6.552061 7.125988 8.283771 6.557436 5.490806 30 C 7.512326 8.003193 9.385694 7.633660 6.287951 31 C 8.884027 9.332708 10.683522 8.931530 7.696378 32 H 1.090418 2.802158 2.632058 2.152628 2.108913 33 H 2.846962 1.088501 3.443964 4.169266 2.625484 34 H 2.715769 1.085482 2.893255 4.193748 3.015110 35 H 2.153199 4.161217 3.517210 1.086993 2.720284 36 H 2.163796 4.222178 2.678757 1.088685 3.432347 37 H 2.157618 4.687470 3.994369 1.088450 2.727183 38 H 3.217847 2.427977 2.676907 3.756158 3.736628 39 H 3.718248 3.897210 2.125164 3.560887 4.885708 40 H 5.153942 5.039861 3.415770 5.640885 6.466005 41 H 5.587626 5.716932 3.413998 5.323682 6.974750 42 H 4.944647 2.859099 3.758276 6.230451 5.516776 43 H 4.933408 5.329761 7.130531 5.814564 3.485205 44 H 6.436099 4.443669 4.779954 7.212146 7.011176 45 H 6.334654 6.773648 8.533655 6.910534 4.843371 46 H 4.539809 5.299900 6.186277 4.506479 3.702071 47 H 8.272114 8.666207 10.353242 8.623412 6.853539 48 H 7.012047 7.590521 8.540687 6.864737 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618885 6.743585 0.000000 19 C 1.380346 2.780320 7.973176 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410763 4.182226 6.836613 4.138279 4.804077 22 C 6.631722 7.218615 1.368576 7.985681 8.492371 23 C 2.357780 2.379790 8.595311 1.383275 1.382085 24 C 7.887981 7.715242 1.466499 9.231314 9.083538 25 C 4.525751 4.135593 7.347417 5.119585 4.766212 26 C 9.090092 9.062553 2.502870 10.451014 10.430051 27 C 8.091870 7.500311 2.474429 9.379225 8.864544 28 C 10.282354 10.051917 3.768525 11.633213 11.429331 29 C 9.407729 8.663005 3.750569 10.676530 10.014231 30 C 10.429453 9.877686 4.258802 11.740379 11.245469 31 C 11.772328 11.092316 5.685474 13.067204 12.447927 32 H 2.762487 3.830821 4.305385 3.980707 4.797044 33 H 4.117810 4.453459 3.631012 5.440120 5.704012 34 H 2.948163 4.200768 4.651176 4.234477 5.202721 35 H 4.557813 3.782433 4.045016 5.573046 4.940569 36 H 3.381305 2.936638 5.318387 4.156253 3.786664 37 H 4.560113 4.568722 4.300803 5.513615 5.517177 38 H 3.949304 2.842513 4.895519 4.994757 4.151073 39 H 3.343298 1.079623 6.517517 3.859899 2.142466 40 H 2.146509 3.859153 8.637943 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353270 4.695453 7.065865 4.017497 5.210533 43 H 7.544069 8.250249 2.210291 8.889710 9.512425 44 H 5.393285 4.648553 8.085344 5.858484 5.160755 45 H 9.206278 9.448617 2.733142 10.574189 10.794256 46 H 7.338324 6.552748 2.660253 8.577050 7.901311 47 H 11.206767 11.074434 4.640916 12.568372 12.452178 48 H 9.750333 8.750770 4.615147 10.960708 10.063736 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761451 8.801034 0.000000 24 C 7.896376 2.531834 9.738130 0.000000 25 C 2.087146 7.657197 5.202298 8.122578 0.000000 26 C 8.912029 3.017881 11.033327 1.399100 9.211196 27 C 8.141461 3.764934 9.692185 1.398722 8.031914 28 C 9.995348 4.397609 12.129745 2.417550 10.092075 29 C 9.312449 4.943824 10.918368 2.418300 9.024014 30 C 10.181077 5.202204 12.082105 2.792497 10.010438 31 C 11.436341 6.605427 13.347020 4.219188 11.123749 32 H 4.767354 4.221319 4.829447 5.677520 5.908327 33 H 3.238320 3.780978 6.088321 4.662032 3.880037 34 H 2.642336 4.406317 5.187478 5.937502 4.126717 35 H 6.316096 4.846445 5.701650 4.826108 6.494159 36 H 5.972472 5.788609 4.296708 6.344177 6.424797 37 H 6.863825 4.692744 5.909594 5.329513 7.510080 38 H 3.744421 5.590433 5.040338 5.599553 3.221470 39 H 4.668075 7.182958 3.362987 7.318937 4.213318 40 H 4.589983 8.502921 2.156410 9.959651 5.817695 41 H 5.635164 9.353995 2.137023 9.740789 5.274027 42 H 1.077115 6.822363 4.895905 8.238458 3.143558 43 H 7.510345 1.076282 9.768393 2.937898 8.441041 44 H 3.128021 8.504413 5.727348 8.732589 1.077061 45 H 9.000540 2.719319 11.276715 2.156614 9.517937 46 H 7.565158 4.027253 8.792122 2.139464 7.353657 47 H 10.826319 5.055486 13.115513 3.397027 10.980769 48 H 9.686234 5.882191 11.069585 3.398077 9.185435 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118261 8.060075 7.492662 8.367448 33 H 5.702871 5.016011 6.812657 6.247216 7.051824 34 H 6.926183 6.456148 8.163851 7.768147 8.539949 35 H 6.178237 4.575615 7.103728 5.757301 6.927365 36 H 7.653998 6.268868 8.694868 7.498375 8.630585 37 H 6.517120 5.458945 7.590499 6.699570 7.673582 38 H 6.893226 5.304848 7.759291 6.383210 7.540487 39 H 8.694846 6.926422 9.576408 7.997090 9.269952 40 H 11.122607 10.213003 12.353193 11.537604 12.547780 41 H 11.112820 9.388753 12.037313 10.458718 11.743639 42 H 9.189141 8.637559 10.351340 9.863631 10.662722 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824012 8.502476 10.603560 9.386905 10.406240 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370085 3.318768 0.000000 34 H 9.909936 2.561312 1.772637 0.000000 35 H 8.162815 3.051400 4.246002 4.686545 0.000000 36 H 9.899771 2.502487 4.719846 4.512910 1.770738 37 H 8.970911 2.478188 4.894798 4.821657 1.768292 38 H 8.713338 4.021779 2.544923 3.482243 3.454396 39 H 10.416451 4.278493 4.487974 4.651811 3.448745 40 H 13.901043 4.516155 6.118424 4.701616 6.456075 41 H 12.881609 5.766055 6.551632 6.204167 5.486916 42 H 11.963966 4.685927 3.630333 2.540553 6.708133 43 H 6.614329 5.154682 4.596267 5.166211 5.904578 44 H 11.432296 6.842598 4.767222 5.174695 7.102940 45 H 4.570285 6.834523 5.858995 6.894114 6.664561 46 H 4.584599 5.546142 4.578312 5.999134 3.685758 47 H 2.667719 8.937572 7.673764 8.976729 8.131233 48 H 2.667346 8.015249 6.766752 8.330649 5.952939 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935347 4.792708 0.000000 39 H 3.061696 4.609039 2.381089 0.000000 40 H 4.977744 6.181764 5.966487 4.938706 0.000000 41 H 4.436608 6.201636 4.705817 2.493313 4.286128 42 H 6.206958 6.988948 4.556936 5.337561 4.233851 43 H 6.830302 5.665768 6.565520 8.234419 9.341149 44 H 7.102118 8.264603 3.738352 4.569114 6.585323 45 H 7.989532 6.769632 7.381980 9.192508 11.158736 46 H 5.410897 4.803221 4.449680 5.924738 9.460677 47 H 9.690126 8.521486 8.766997 10.624904 13.251725 48 H 7.718288 7.075775 6.508690 7.981309 11.877473 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392874 7.468860 0.000000 44 H 5.468309 4.156283 9.291937 0.000000 45 H 11.550393 9.158376 2.244360 10.207864 0.000000 46 H 8.378422 8.120450 4.776497 7.796854 4.282069 47 H 13.082082 11.137484 4.688860 11.499839 2.448300 48 H 10.402216 10.322442 6.323702 9.440310 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900735 0.0620333 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4072737083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3674575084 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000001 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3310. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3283 2964. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000660 -0.000003235 -0.000001962 2 9 0.000000423 -0.000003360 -0.000000796 3 9 0.000000099 0.000000001 -0.000000543 4 8 -0.000000275 0.000001421 0.000000620 5 7 -0.000000400 -0.000001747 0.000002960 6 7 0.000000307 0.000000119 -0.000001350 7 7 -0.000000942 -0.000000147 0.000003987 8 7 -0.000000942 -0.000002100 0.000004944 9 7 -0.000000376 0.000004824 0.000000375 10 6 -0.000000008 -0.000000302 0.000000024 11 6 0.000000477 -0.000000637 -0.000001843 12 6 -0.000000172 -0.000001833 0.000001312 13 6 0.000000073 -0.000000214 -0.000000108 14 6 0.000000592 0.000001039 -0.000003055 15 6 0.000000460 -0.000001044 -0.000001790 16 6 0.000000263 -0.000001710 -0.000000582 17 6 -0.000000153 0.000001414 0.000000135 18 6 0.000000404 -0.000000618 -0.000001321 19 6 0.000000176 -0.000001714 -0.000000765 20 6 -0.000000113 0.000001503 0.000000039 21 6 -0.000000607 -0.000002938 0.000003623 22 6 0.000000504 -0.000002489 -0.000001738 23 6 0.000000164 -0.000000057 -0.000000319 24 6 0.000000088 0.000000484 -0.000001009 25 6 -0.000001085 -0.000000543 0.000005206 26 6 0.000000243 -0.000000183 -0.000001078 27 6 -0.000000029 0.000002331 -0.000000510 28 6 0.000000102 0.000000927 -0.000000811 29 6 -0.000000111 0.000003467 -0.000000178 30 6 -0.000000071 0.000002734 -0.000000233 31 6 -0.000000388 0.000003874 0.000000095 32 1 0.000000635 -0.000001813 -0.000002377 33 1 -0.000000245 -0.000001633 0.000001623 34 1 0.000000033 -0.000003168 0.000000834 35 1 0.000000419 0.000002208 -0.000002595 36 1 0.000000579 0.000001325 -0.000003198 37 1 0.000000919 0.000000710 -0.000004426 38 1 -0.000000474 0.000001433 0.000001910 39 1 -0.000000271 0.000002600 0.000000461 40 1 0.000000433 -0.000002919 -0.000001010 41 1 -0.000000234 0.000002761 0.000000252 42 1 -0.000000417 -0.000004229 0.000003150 43 1 0.000000580 -0.000003413 -0.000001679 44 1 -0.000001386 0.000000411 0.000006249 45 1 0.000000399 -0.000001636 -0.000001321 46 1 -0.000000091 0.000002876 -0.000000555 47 1 0.000000109 0.000000344 -0.000000729 48 1 -0.000000351 0.000004875 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006249 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000030 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 55 DE= -2.64D-11 DEPred=-6.20D-11 R= 4.25D-01 Trust test= 4.25D-01 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00238 0.00345 0.00369 0.00632 Eigenvalues --- 0.00812 0.00994 0.01278 0.01434 0.01610 Eigenvalues --- 0.01720 0.01869 0.01925 0.02116 0.02122 Eigenvalues --- 0.02180 0.02188 0.02205 0.02226 0.02233 Eigenvalues --- 0.02236 0.02244 0.02257 0.02277 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02497 Eigenvalues --- 0.02539 0.02606 0.03153 0.03259 0.04038 Eigenvalues --- 0.04931 0.05063 0.05167 0.05281 0.05585 Eigenvalues --- 0.05670 0.05748 0.06037 0.06414 0.06504 Eigenvalues --- 0.07521 0.08207 0.08664 0.09358 0.12562 Eigenvalues --- 0.14662 0.15254 0.15587 0.15969 0.15984 Eigenvalues --- 0.15995 0.16001 0.16002 0.16004 0.16014 Eigenvalues --- 0.16023 0.16052 0.16077 0.16567 0.17190 Eigenvalues --- 0.17960 0.19709 0.20759 0.21915 0.22190 Eigenvalues --- 0.22602 0.22860 0.23122 0.23928 0.24091 Eigenvalues --- 0.24294 0.24424 0.24748 0.24981 0.25091 Eigenvalues --- 0.25258 0.25899 0.26150 0.26960 0.27724 Eigenvalues --- 0.28495 0.29448 0.29678 0.30183 0.31784 Eigenvalues --- 0.32876 0.33294 0.34205 0.34654 0.34974 Eigenvalues --- 0.34998 0.35050 0.35305 0.35406 0.35841 Eigenvalues --- 0.35933 0.35942 0.35981 0.36022 0.36063 Eigenvalues --- 0.36151 0.36312 0.36458 0.36514 0.36853 Eigenvalues --- 0.37716 0.41568 0.41977 0.42431 0.42979 Eigenvalues --- 0.43527 0.44920 0.45406 0.46314 0.46846 Eigenvalues --- 0.47166 0.47423 0.47976 0.48168 0.48327 Eigenvalues --- 0.48577 0.49939 0.50032 0.51357 0.52511 Eigenvalues --- 0.53553 0.53815 0.55841 0.57394 0.61341 Eigenvalues --- 0.65763 0.66599 1.28540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.31484479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79446 0.20554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 -0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 -0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 -0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 0.00000 0.00000 -0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 -0.00000 -0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 -0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 0.00000 1.89112 A25 1.95424 0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 0.00000 -0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 -0.00000 0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 -0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 0.00000 -0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 -0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 -0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 0.00000 0.01447 D10 -1.01144 0.00000 -0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 0.00000 -0.00000 0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 -0.00001 0.00000 -0.00001 1.97096 D14 -2.23646 -0.00000 -0.00001 0.00000 -0.00001 -2.23646 D15 -0.16931 -0.00000 -0.00001 0.00000 -0.00001 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 -0.00000 0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 -0.00000 0.00000 0.00000 3.13134 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00001 -0.00001 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00001 -0.00001 1.22951 D32 -3.00427 0.00000 0.00000 -0.00001 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00001 -0.00001 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00001 -0.00001 -0.83164 D35 1.21777 -0.00000 0.00000 -0.00001 -0.00001 1.21776 D36 1.16959 -0.00000 0.00000 -0.00001 -0.00001 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00001 -0.00001 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00001 -0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04000 D49 0.10128 0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 -0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D59 1.04741 -0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 -0.00000 -0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 -0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84484 0.00000 0.00000 -0.00001 -0.00001 1.84483 D64 -1.29072 -0.00000 0.00000 -0.00002 -0.00001 -1.29073 D65 -2.27491 0.00000 0.00000 -0.00001 -0.00001 -2.27492 D66 0.87272 -0.00000 0.00000 -0.00002 -0.00001 0.87271 D67 -0.18637 0.00000 0.00000 -0.00001 -0.00001 -0.18637 D68 2.96126 -0.00000 0.00000 -0.00002 -0.00001 2.96125 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D74 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 0.00000 -3.13433 D77 3.13577 0.00000 -0.00000 -0.00000 -0.00000 3.13577 D78 -0.00300 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13991 0.00000 -0.00000 0.00000 0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07002 0.00000 0.00001 0.00001 0.00002 -3.07000 D90 0.07128 0.00000 0.00001 0.00001 0.00002 0.07130 D91 0.07357 0.00000 0.00001 0.00001 0.00002 0.07359 D92 -3.06832 0.00000 0.00002 0.00000 0.00002 -3.06830 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 0.00000 -0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.005920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746711 -1.564432 2.599787 2 9 0 -3.557545 -0.955187 1.729972 3 9 0 -6.923252 -0.957186 -1.512645 4 8 0 -0.782793 0.323006 -1.210286 5 7 0 -2.190472 1.985945 0.815528 6 7 0 1.565187 -1.041342 0.233715 7 7 0 -1.982632 2.729247 -0.292334 8 7 0 -3.806290 3.454641 0.810974 9 7 0 8.666992 0.761058 -1.745559 10 6 0 -1.503976 -0.181573 -0.113329 11 6 0 -0.863020 -1.542984 0.272761 12 6 0 -1.380917 0.814009 1.059673 13 6 0 -2.968596 -0.394087 -0.487066 14 6 0 -0.774504 -2.470723 -0.935623 15 6 0 0.493436 -1.360964 0.887056 16 6 0 -3.929607 -0.773102 0.443009 17 6 0 -3.407204 -0.213354 -1.795956 18 6 0 2.658349 -0.932584 1.061966 19 6 0 -5.260547 -0.969034 0.133875 20 6 0 -4.733946 -0.399459 -2.159453 21 6 0 -3.286274 2.421633 1.449527 22 6 0 2.399024 -1.179762 2.382819 23 6 0 -5.637142 -0.774506 -1.182859 24 6 0 3.955750 -0.572924 0.480574 25 6 0 -2.976676 3.597026 -0.247170 26 6 0 5.120971 -0.528763 1.253742 27 6 0 4.036967 -0.265395 -0.881503 28 6 0 6.333030 -0.185343 0.687620 29 6 0 5.244328 0.078647 -1.459321 30 6 0 6.401067 0.120854 -0.675772 31 6 0 7.651078 0.474209 -1.265738 32 1 0 -1.516354 -1.984668 1.025809 33 1 0 -0.338586 1.115787 1.145175 34 1 0 -1.705202 0.377049 1.998915 35 1 0 -0.101486 -2.047699 -1.677008 36 1 0 -1.756172 -2.607096 -1.386141 37 1 0 -0.393836 -3.444395 -0.632676 38 1 0 -1.026777 1.259130 -1.300734 39 1 0 -2.679448 0.074507 -2.539658 40 1 0 -5.971760 -1.258705 0.891674 41 1 0 -5.066915 -0.258381 -3.176679 42 1 0 -3.653715 1.967996 2.354722 43 1 0 3.073736 -1.158486 3.221088 44 1 0 -3.098677 4.356353 -1.001224 45 1 0 5.086057 -0.768938 2.306763 46 1 0 3.137207 -0.299629 -1.477130 47 1 0 7.227857 -0.154891 1.291965 48 1 0 5.298173 0.315312 -2.512062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433325 0.000000 3 F 8.724057 4.673601 0.000000 4 O 4.518679 4.240063 6.279773 0.000000 5 N 4.941235 3.369770 6.040001 2.975037 0.000000 6 N 2.557699 5.337470 8.666629 3.075646 4.858802 7 N 5.852295 4.488332 6.284001 2.841170 1.350205 8 N 7.008620 4.511431 5.880380 4.799391 2.183564 9 N 9.328493 12.824356 15.686373 9.475064 11.222479 10 C 3.786672 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344859 2.384907 3.809208 12 C 3.543407 2.883932 6.361716 2.398239 1.445137 13 C 4.970098 2.361557 4.124099 2.411432 2.822549 14 C 3.954059 4.140961 6.358525 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977139 4.290721 16 C 5.210167 1.351983 3.580555 3.719848 3.282636 17 C 6.197014 3.606257 3.605016 2.741938 3.624528 18 C 2.533473 6.251726 9.921507 4.310579 5.664770 19 C 6.520918 2.334081 2.340032 4.850404 4.315311 20 C 7.351540 4.101266 2.349995 4.127286 4.583659 21 C 5.785912 3.399287 5.780872 4.212630 1.338865 22 C 1.710317 5.996445 10.105889 5.029182 5.791510 23 C 7.462303 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626055 11.066763 5.110331 6.666037 25 C 6.972045 4.996913 6.157738 4.057082 2.083992 26 C 4.692398 8.702027 12.365264 6.453788 7.744224 27 C 4.963130 8.060535 11.000150 4.866662 6.835894 28 C 6.063434 9.975100 13.459789 7.382100 8.796644 29 C 6.277311 9.418777 12.211707 6.037211 8.005560 30 C 6.748423 10.301427 13.394028 7.206553 8.917235 31 C 8.171207 11.689768 14.646534 8.435409 10.172174 32 H 2.788453 2.392098 6.060858 3.295996 4.032917 33 H 3.236872 3.872030 7.397232 2.524682 2.072516 34 H 3.184693 2.297468 6.429563 3.339570 2.055344 35 H 4.386793 4.974478 6.910334 2.510428 5.181398 36 H 4.820705 3.960292 5.425580 3.092554 5.111946 37 H 3.909465 4.667688 7.042288 3.831218 5.900321 38 H 5.131454 4.526937 6.302806 0.971615 2.522104 39 H 6.390507 4.478958 4.486537 2.329439 3.892295 40 H 6.938946 2.573578 2.603267 5.817682 4.983141 41 H 8.298890 5.180633 2.589078 4.749570 5.408201 42 H 5.648172 2.990746 5.848340 4.863893 2.123798 43 H 2.442510 6.799900 11.062934 6.058441 6.586809 44 H 7.925275 5.990196 6.566781 4.655632 3.121579 45 H 4.421380 8.664827 12.603444 6.928591 7.922187 46 H 4.892387 7.452178 10.081987 3.978100 6.234123 47 H 6.760359 10.823918 14.448646 8.405959 9.670320 48 H 7.097904 9.901148 12.328069 6.218748 8.363233 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028503 2.251491 0.000000 9 N 7.589585 10.927036 13.014377 0.000000 10 C 3.206151 2.955339 4.401935 10.344144 0.000000 11 C 2.479790 4.452507 5.824840 10.010162 1.553489 12 C 3.578276 2.420356 3.594054 10.432286 1.543457 13 C 4.636125 3.281046 4.147209 11.760318 1.526419 14 C 2.980711 5.377089 6.881298 10.012105 2.539391 15 C 1.295247 4.924602 6.456275 8.845375 2.526141 16 C 5.505317 4.074050 4.245516 12.877025 2.557949 17 C 5.434134 3.598497 4.517691 12.113556 2.540576 18 C 1.375802 6.064804 7.816796 6.845028 4.389793 19 C 6.826848 4.960208 4.705553 14.159867 3.846171 20 C 6.768926 4.565596 4.953592 13.457461 3.829727 21 C 6.083344 2.197314 1.321087 12.483855 3.520765 22 C 2.309349 6.452574 7.902804 7.752271 4.739256 23 C 7.345164 5.140502 5.021262 14.397320 4.310281 24 C 2.448498 6.838575 8.750983 5.378752 5.505859 25 C 6.509549 1.320303 1.352110 12.077370 4.057655 26 C 3.734540 7.966566 9.785680 4.820136 6.773430 27 C 2.820549 6.749117 8.844197 4.820511 5.594566 28 C 4.865294 8.865968 10.773602 3.501916 7.877829 29 C 4.202002 7.785660 9.922966 3.501749 6.886147 30 C 5.056045 8.788467 10.840418 2.586257 7.930795 31 C 6.448513 9.941886 12.019442 1.159565 9.250574 32 H 3.318610 4.916900 5.905593 10.905046 2.132824 33 H 3.017999 2.715248 4.196057 9.464809 2.150606 34 H 3.977840 3.295395 3.911182 11.034081 2.194111 35 H 2.727896 5.317447 7.084586 9.207607 2.809714 36 H 4.013346 5.451996 6.765719 10.959744 2.750785 37 H 3.219172 6.383883 7.831070 10.051017 3.485418 38 H 3.790117 2.022813 4.123744 9.716744 1.926986 39 H 5.191691 3.547346 4.890992 11.394896 2.708208 40 H 7.568734 5.763574 5.187620 15.010913 4.704396 41 H 7.498573 5.172830 5.592592 13.845850 4.699421 42 H 6.386840 3.221634 2.148615 13.041043 3.915775 43 H 3.348707 7.281859 8.626954 7.722482 5.747011 44 H 7.239600 2.096557 2.144263 12.325224 4.891237 45 H 4.094906 8.304154 9.957401 5.620079 7.044883 46 H 2.438929 6.065524 8.218400 5.636988 4.838850 47 H 5.828508 9.780663 11.619486 3.483766 8.844233 48 H 4.828559 7.985261 10.187698 3.483556 7.229802 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838908 4.483979 17 C 3.538415 3.649100 1.392205 3.573094 4.871402 18 C 3.659982 4.400711 5.861057 4.259192 2.213810 19 C 4.436998 4.368967 2.443189 4.850100 5.816288 20 C 4.712471 4.803966 2.431742 4.633041 6.126274 21 C 4.793237 2.523257 3.432141 5.994420 5.376860 22 C 3.901949 4.473678 6.137171 4.769688 2.429282 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919831 5.544272 6.993917 5.289854 3.574053 25 C 5.581896 3.464025 3.998324 6.491617 6.157094 26 C 6.148099 6.641931 8.275847 6.581881 4.716047 27 C 5.193691 5.855488 7.017839 5.293076 4.109098 28 C 7.334741 7.787304 9.377831 7.640349 5.960094 29 C 6.552060 7.126006 8.283772 6.557430 5.490805 30 C 7.512324 8.003218 9.385699 7.633650 6.287950 31 C 8.884025 9.332735 10.683527 8.931520 7.696378 32 H 1.090418 2.802156 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169269 2.625488 34 H 2.715769 1.085482 2.893254 4.193747 3.015117 35 H 2.153199 4.161218 3.517202 1.086993 2.720286 36 H 2.163796 4.222178 2.678753 1.088685 3.432347 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756161 3.736625 39 H 3.718251 3.897208 2.125164 3.560890 4.885708 40 H 5.153940 5.039862 3.415770 5.640875 6.466006 41 H 5.587627 5.716930 3.413997 5.323681 6.974750 42 H 4.944645 2.859099 3.758268 6.230445 5.516781 43 H 4.933408 5.329764 7.130532 5.814565 3.485205 44 H 6.436099 4.443669 4.779954 7.212145 7.011176 45 H 6.334653 6.773677 8.533664 6.910522 4.843370 46 H 4.539808 5.299906 6.186273 4.506480 3.702071 47 H 8.272113 8.666240 10.353251 8.623399 6.853538 48 H 7.012046 7.590535 8.540686 6.864732 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743586 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410760 4.182217 6.836631 4.138275 4.804067 22 C 6.631727 7.218615 1.368576 7.985686 8.492372 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715243 1.466499 9.231318 9.083537 25 C 4.525753 4.135587 7.347428 5.119586 4.766206 26 C 9.090102 9.062556 2.502870 10.451022 10.430054 27 C 8.091872 7.500308 2.474429 9.379225 8.864539 28 C 10.282364 10.051920 3.768525 11.633221 11.429332 29 C 9.407732 8.663002 3.750569 10.676531 10.014226 30 C 10.429460 9.877686 4.258802 11.740384 11.245468 31 C 11.772335 11.092317 5.685474 13.067208 12.447926 32 H 2.762487 3.830825 4.305385 3.980708 4.797049 33 H 4.117811 4.453458 3.631029 5.440120 5.704010 34 H 2.948164 4.200766 4.651192 4.234477 5.202719 35 H 4.557804 3.782426 4.045015 5.573035 4.940560 36 H 3.381294 2.936641 5.318385 4.156242 3.786663 37 H 4.560108 4.568724 4.300795 5.513610 5.517177 38 H 3.949306 2.842514 4.895520 4.994759 4.151074 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353264 4.695442 7.065885 4.017489 5.210520 43 H 7.544074 8.250248 2.210291 8.889716 9.512426 44 H 5.393288 4.648548 8.085354 5.858487 5.160751 45 H 9.206291 9.448622 2.733142 10.574200 10.794261 46 H 7.338322 6.552741 2.660253 8.577045 7.901303 47 H 11.206779 11.074439 4.640916 12.568382 12.452182 48 H 9.750333 8.750765 4.615147 10.960706 10.063729 21 22 23 24 25 21 C 0.000000 22 C 6.794387 0.000000 23 C 4.761443 8.801037 0.000000 24 C 7.896401 2.531834 9.738132 0.000000 25 C 2.087146 7.657199 5.202296 8.122599 0.000000 26 C 8.912067 3.017882 11.033332 1.399100 9.211230 27 C 8.141479 3.764933 9.692182 1.398722 8.031927 28 C 9.995391 4.397610 12.129749 2.417550 10.092114 29 C 9.312473 4.943824 10.918365 2.418300 9.024035 30 C 10.181112 5.202204 12.082105 2.792497 10.010470 31 C 11.436380 6.605427 13.347020 4.219188 11.123786 32 H 4.767351 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780982 6.088320 4.662056 3.880037 34 H 2.642336 4.406326 5.187477 5.937523 4.126717 35 H 6.316092 4.846448 5.701639 4.826104 6.494156 36 H 5.972466 5.788609 4.296701 6.344173 6.424797 37 H 6.863822 4.692743 5.909591 5.329499 7.510079 38 H 3.744419 5.590427 5.040340 5.599559 3.221468 39 H 4.668065 7.182956 3.362987 7.318936 4.213310 40 H 4.589981 8.502927 2.156410 9.959656 5.817699 41 H 5.635152 9.353995 2.137023 9.740786 5.274020 42 H 1.077115 6.822376 4.895894 8.238486 3.143558 43 H 7.510353 1.076282 9.768397 2.937898 8.441041 44 H 3.128021 8.504413 5.727347 8.732608 1.077061 45 H 9.000584 2.719321 11.276723 2.156613 9.517976 46 H 7.565163 4.027252 8.792116 2.139464 7.353657 47 H 10.826368 5.055487 13.115520 3.397027 10.980815 48 H 9.686253 5.882191 11.069579 3.398077 9.185450 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060073 7.492661 8.367446 33 H 5.702903 5.016030 6.812691 6.247239 7.051855 34 H 6.926212 6.456163 8.163881 7.768166 8.539975 35 H 6.178230 4.575613 7.103720 5.757297 6.927358 36 H 7.653989 6.268866 8.694858 7.498371 8.630578 37 H 6.517099 5.458935 7.590476 6.699557 7.673562 38 H 6.893238 5.304851 7.759305 6.383217 7.540499 39 H 8.694847 6.926417 9.576409 7.997086 9.269950 40 H 11.122617 10.213004 12.353202 11.537605 12.547785 41 H 11.112820 9.388746 12.037313 10.458711 11.743635 42 H 9.189182 8.637579 10.351385 9.863657 10.662760 43 H 2.908293 4.307746 4.241281 5.305487 5.281415 44 H 9.824044 8.502488 10.603598 9.386925 10.406272 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764173 0.000000 33 H 8.370117 3.318766 0.000000 34 H 9.909963 2.561309 1.772638 0.000000 35 H 8.162807 3.051400 4.246007 4.686546 0.000000 36 H 9.899762 2.502485 4.719849 4.512907 1.770738 37 H 8.970890 2.478189 4.894800 4.821658 1.768292 38 H 8.713352 4.021779 2.544921 3.482242 3.454397 39 H 10.416449 4.278498 4.487972 4.651810 3.448741 40 H 13.901048 4.516155 6.118425 4.701616 6.456063 41 H 12.881605 5.766061 6.551630 6.204165 5.486908 42 H 11.964007 4.685922 3.630336 2.540554 6.708127 43 H 6.614330 5.154683 4.596268 5.166219 5.904581 44 H 11.432333 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834521 5.859030 6.894146 6.664553 46 H 4.584599 5.546142 4.578321 5.999142 3.685761 47 H 2.667719 8.937569 7.673802 8.976763 8.131223 48 H 2.667346 8.015248 6.766771 8.330665 5.952936 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935354 4.792709 0.000000 39 H 3.061705 4.609043 2.381089 0.000000 40 H 4.977730 6.181758 5.966490 4.938706 0.000000 41 H 4.436611 6.201638 4.705818 2.493313 4.286128 42 H 6.206947 6.988943 4.556934 5.337551 4.233845 43 H 6.830303 5.665768 6.565512 8.234415 9.341157 44 H 7.102120 8.264603 3.738351 4.569106 6.585328 45 H 7.989522 6.769608 7.381994 9.192512 11.158748 46 H 5.410900 4.803219 4.449675 5.924730 9.460673 47 H 9.690115 8.521459 8.767014 10.624907 13.251737 48 H 7.718286 7.075764 6.508694 7.981302 11.877472 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392873 7.468874 0.000000 44 H 5.468302 4.156283 9.291934 0.000000 45 H 11.550396 9.158423 2.244365 10.207901 0.000000 46 H 8.378412 8.120457 4.776496 7.796852 4.282069 47 H 13.082083 11.137535 4.688863 11.499884 2.448300 48 H 10.402206 10.322462 6.323701 9.440324 4.943851 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900739 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068485717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670323681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3317 2914. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 -0.000003267 -0.000001990 2 9 0.000000399 -0.000003334 -0.000000802 3 9 0.000000163 0.000000014 -0.000000499 4 8 -0.000000186 0.000001332 0.000000684 5 7 -0.000000548 -0.000001718 0.000003079 6 7 0.000000317 0.000000153 -0.000001413 7 7 -0.000000801 -0.000000198 0.000003804 8 7 -0.000000894 -0.000002341 0.000005163 9 7 -0.000000432 0.000004816 0.000000370 10 6 0.000000059 -0.000000298 -0.000000039 11 6 0.000000391 -0.000000549 -0.000001867 12 6 -0.000000168 -0.000001861 0.000001331 13 6 0.000000044 -0.000000201 -0.000000111 14 6 0.000000631 0.000001005 -0.000003109 15 6 0.000000512 -0.000001072 -0.000001750 16 6 0.000000166 -0.000001749 -0.000000509 17 6 -0.000000162 0.000001398 0.000000095 18 6 0.000000257 -0.000000655 -0.000001417 19 6 0.000000297 -0.000001705 -0.000000672 20 6 -0.000000104 0.000001500 0.000000047 21 6 -0.000000731 -0.000002794 0.000003686 22 6 0.000000542 -0.000002513 -0.000001633 23 6 0.000000024 -0.000000060 -0.000000473 24 6 0.000000240 0.000000505 -0.000000967 25 6 -0.000001112 -0.000000472 0.000005198 26 6 0.000000180 -0.000000209 -0.000001014 27 6 -0.000000042 0.000002330 -0.000000582 28 6 0.000000055 0.000000890 -0.000000584 29 6 -0.000000253 0.000003426 -0.000000268 30 6 -0.000000137 0.000002753 -0.000000327 31 6 -0.000000154 0.000003924 0.000000056 32 1 0.000000618 -0.000001811 -0.000002350 33 1 -0.000000230 -0.000001626 0.000001645 34 1 0.000000048 -0.000003179 0.000000790 35 1 0.000000421 0.000002203 -0.000002582 36 1 0.000000611 0.000001342 -0.000003173 37 1 0.000000911 0.000000736 -0.000004420 38 1 -0.000000512 0.000001435 0.000001910 39 1 -0.000000278 0.000002599 0.000000485 40 1 0.000000407 -0.000002919 -0.000001015 41 1 -0.000000233 0.000002762 0.000000249 42 1 -0.000000339 -0.000004174 0.000003023 43 1 0.000000593 -0.000003392 -0.000001685 44 1 -0.000001369 0.000000448 0.000006191 45 1 0.000000400 -0.000001583 -0.000001374 46 1 -0.000000068 0.000002860 -0.000000544 47 1 0.000000160 0.000000379 -0.000000713 48 1 -0.000000335 0.000004870 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000030 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 56 DE= -5.09D-11 DEPred=-5.01D-12 R= 1.02D+01 Trust test= 1.02D+01 RLast= 5.40D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00228 0.00340 0.00356 0.00618 Eigenvalues --- 0.00821 0.00994 0.01280 0.01424 0.01610 Eigenvalues --- 0.01708 0.01870 0.01931 0.02116 0.02123 Eigenvalues --- 0.02180 0.02188 0.02205 0.02225 0.02234 Eigenvalues --- 0.02238 0.02243 0.02257 0.02276 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02499 Eigenvalues --- 0.02539 0.02615 0.03156 0.03266 0.04047 Eigenvalues --- 0.04924 0.05078 0.05171 0.05297 0.05581 Eigenvalues --- 0.05672 0.05748 0.06025 0.06377 0.06482 Eigenvalues --- 0.07516 0.08219 0.08609 0.09370 0.12513 Eigenvalues --- 0.14802 0.15278 0.15567 0.15953 0.15984 Eigenvalues --- 0.15992 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16022 0.16050 0.16076 0.16522 0.17147 Eigenvalues --- 0.17999 0.19685 0.20534 0.21914 0.22180 Eigenvalues --- 0.22745 0.22861 0.23097 0.23973 0.24062 Eigenvalues --- 0.24249 0.24508 0.24742 0.24980 0.25076 Eigenvalues --- 0.25263 0.25879 0.26351 0.27085 0.27863 Eigenvalues --- 0.28581 0.29487 0.29905 0.30165 0.32056 Eigenvalues --- 0.32900 0.33222 0.34220 0.34651 0.34971 Eigenvalues --- 0.34995 0.35043 0.35324 0.35399 0.35824 Eigenvalues --- 0.35932 0.35946 0.35984 0.36025 0.36058 Eigenvalues --- 0.36146 0.36327 0.36459 0.36528 0.36844 Eigenvalues --- 0.37543 0.41417 0.41988 0.42406 0.42981 Eigenvalues --- 0.43528 0.44986 0.45599 0.46342 0.46824 Eigenvalues --- 0.47120 0.47404 0.47890 0.48176 0.48321 Eigenvalues --- 0.48539 0.49553 0.50049 0.51492 0.52583 Eigenvalues --- 0.53535 0.53767 0.55777 0.57422 0.61599 Eigenvalues --- 0.65758 0.66649 1.28546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.31026199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.77713582D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 0.00000 0.00000 -0.00000 -0.00000 -3.04000 D49 0.10128 0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18637 -0.00000 0.00000 -0.00001 -0.00001 -0.18638 D68 2.96125 0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13943 D87 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07000 -0.00000 0.00000 -0.00006 -0.00006 -3.07006 D90 0.07130 -0.00000 0.00000 -0.00006 -0.00006 0.07124 D91 0.07359 -0.00000 0.00000 -0.00007 -0.00007 0.07353 D92 -3.06830 -0.00000 0.00000 -0.00007 -0.00007 -3.06836 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-9.579882D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746707 -1.564434 2.599773 2 9 0 -3.557542 -0.955201 1.729967 3 9 0 -6.923256 -0.957177 -1.512641 4 8 0 -0.782797 0.323017 -1.210287 5 7 0 -2.190475 1.985940 0.815542 6 7 0 1.565189 -1.041342 0.233704 7 7 0 -1.982641 2.729249 -0.292316 8 7 0 -3.806293 3.454635 0.811007 9 7 0 8.667007 0.761036 -1.745550 10 6 0 -1.503978 -0.181571 -0.113332 11 6 0 -0.863019 -1.542983 0.272745 12 6 0 -1.380917 0.814003 1.059676 13 6 0 -2.968599 -0.394083 -0.487068 14 6 0 -0.774502 -2.470712 -0.935647 15 6 0 0.493436 -1.360967 0.887042 16 6 0 -3.929607 -0.773106 0.443007 17 6 0 -3.407210 -0.213340 -1.795956 18 6 0 2.658348 -0.932582 1.061957 19 6 0 -5.260548 -0.969037 0.133874 20 6 0 -4.733953 -0.399444 -2.159451 21 6 0 -3.286273 2.421623 1.449550 22 6 0 2.399020 -1.179761 2.382810 23 6 0 -5.637146 -0.774499 -1.182857 24 6 0 3.955751 -0.572924 0.480570 25 6 0 -2.976684 3.597027 -0.247141 26 6 0 5.120957 -0.528690 1.253758 27 6 0 4.036988 -0.265471 -0.881523 28 6 0 6.333019 -0.185275 0.687639 29 6 0 5.244353 0.078565 -1.459338 30 6 0 6.401075 0.120843 -0.675769 31 6 0 7.651090 0.474192 -1.265732 32 1 0 -1.516352 -1.984675 1.025790 33 1 0 -0.338587 1.115782 1.145178 34 1 0 -1.705198 0.377035 1.998916 35 1 0 -0.101484 -2.047681 -1.677027 36 1 0 -1.756169 -2.607083 -1.386166 37 1 0 -0.393832 -3.444386 -0.632707 38 1 0 -1.026782 1.259141 -1.300728 39 1 0 -2.679457 0.074528 -2.539657 40 1 0 -5.971759 -1.258714 0.891673 41 1 0 -5.066925 -0.258357 -3.176675 42 1 0 -3.653709 1.967981 2.354744 43 1 0 3.073730 -1.158488 3.221080 44 1 0 -3.098690 4.356359 -1.001189 45 1 0 5.086028 -0.768798 2.306793 46 1 0 3.137240 -0.299759 -1.477166 47 1 0 7.227833 -0.154767 1.292000 48 1 0 5.298212 0.315169 -2.512091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433315 0.000000 3 F 8.724050 4.673601 0.000000 4 O 4.518674 4.240064 6.279773 0.000000 5 N 4.941222 3.369770 6.040000 2.975038 0.000000 6 N 2.557699 5.337470 8.666632 3.075650 4.858805 7 N 5.852285 4.488330 6.283996 2.841170 1.350205 8 N 7.008605 4.511431 5.880382 4.799394 2.183564 9 N 9.328494 12.824362 15.686389 9.475081 11.222499 10 C 3.786666 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344860 2.384906 3.809208 12 C 3.543394 2.883932 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411433 2.822549 14 C 3.954063 4.140964 6.358529 2.807208 4.993334 15 C 1.743271 4.157594 7.805693 2.977140 4.290719 16 C 5.210159 1.351983 3.580555 3.719849 3.282635 17 C 6.197009 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251722 9.921507 4.310581 5.664766 19 C 6.520910 2.334081 2.340032 4.850404 4.315311 20 C 7.351534 4.101266 2.349995 4.127287 4.583658 21 C 5.785896 3.399288 5.780875 4.212632 1.338865 22 C 1.710317 5.996437 10.105885 5.029180 5.791498 23 C 7.462296 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626054 11.066768 5.110337 6.666040 25 C 6.972033 4.996912 6.157735 4.057084 2.083992 26 C 4.692397 8.702012 12.365259 6.453777 7.744187 27 C 4.963132 8.060551 11.000169 4.866696 6.835947 28 C 6.063433 9.975090 13.459788 7.382095 8.796617 29 C 6.277312 9.418794 12.211728 6.037244 8.005612 30 C 6.748424 10.301431 13.394040 7.206567 8.917249 31 C 8.171208 11.689774 14.646548 8.435425 10.172192 32 H 2.788452 2.392099 6.060857 3.295995 4.032918 33 H 3.236861 3.872030 7.397232 2.524680 2.072516 34 H 3.184678 2.297469 6.429564 3.339570 2.055345 35 H 4.386796 4.974480 6.910340 2.510427 5.181398 36 H 4.820707 3.960296 5.425585 3.092551 5.111947 37 H 3.909473 4.667690 7.042291 3.831217 5.900321 38 H 5.131447 4.526937 6.302807 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329440 3.892295 40 H 6.938938 2.573578 2.603267 5.817683 4.983140 41 H 8.298886 5.180633 2.589078 4.749571 5.408200 42 H 5.648155 2.990750 5.848347 4.863896 2.123798 43 H 2.442509 6.799890 11.062928 6.058438 6.586796 44 H 7.925263 5.990194 6.566777 4.655634 3.121579 45 H 4.421378 8.664800 12.603431 6.928566 7.922115 46 H 4.892391 7.452208 10.082016 3.978161 6.234218 47 H 6.760357 10.823900 14.448640 8.405945 9.670272 48 H 7.097906 9.901175 12.328100 6.218796 8.363315 6 7 8 9 10 6 N 0.000000 7 N 5.203955 0.000000 8 N 7.028506 2.251491 0.000000 9 N 7.589587 10.927065 13.014402 0.000000 10 C 3.206154 2.955338 4.401937 10.344156 0.000000 11 C 2.479791 4.452506 5.824841 10.010165 1.553489 12 C 3.578278 2.420356 3.594054 10.432299 1.543457 13 C 4.636128 3.281043 4.147211 11.760331 1.526419 14 C 2.980710 5.377087 6.881300 10.012104 2.539390 15 C 1.295247 4.924602 6.456273 8.845377 2.526140 16 C 5.505319 4.074047 4.245517 12.877036 2.557949 17 C 5.434138 3.598494 4.517694 12.113574 2.540576 18 C 1.375802 6.064804 7.816791 6.845029 4.389793 19 C 6.826850 4.960204 4.705554 14.159879 3.846171 20 C 6.768930 4.565592 4.953594 13.457479 3.829727 21 C 6.083346 2.197314 1.321087 12.483874 3.520766 22 C 2.309349 6.452566 7.902790 7.752272 4.739251 23 C 7.345167 5.140498 5.021264 14.397336 4.310281 24 C 2.448499 6.838582 8.750985 5.378753 5.505862 25 C 6.509554 1.320303 1.352110 12.077401 4.057656 26 C 3.734543 7.966531 9.785637 4.820136 6.773418 27 C 2.820549 6.749181 8.844258 4.820512 5.594592 28 C 4.865297 8.865944 10.773569 3.501916 7.877822 29 C 4.202003 7.785724 9.923028 3.501749 6.886172 30 C 5.056047 8.788488 10.840435 2.586257 7.930804 31 C 6.448515 9.941911 12.019464 1.159565 9.250585 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018001 2.715249 4.196056 9.464822 2.150606 34 H 3.977839 3.295395 3.911182 11.034089 2.194111 35 H 2.727895 5.317446 7.084589 9.207607 2.809715 36 H 4.013345 5.451993 6.765722 10.959743 2.750784 37 H 3.219170 6.383882 7.831072 10.051010 3.485418 38 H 3.790121 2.022814 4.123747 9.716765 1.926986 39 H 5.191696 3.547342 4.890995 11.394917 2.708208 40 H 7.568735 5.763570 5.187621 15.010923 4.704396 41 H 7.498579 5.172825 5.592594 13.845871 4.699421 42 H 6.386840 3.221634 2.148615 13.041056 3.915778 43 H 3.348707 7.281850 8.626938 7.722482 5.747006 44 H 7.239607 2.096558 2.144263 12.325260 4.891237 45 H 4.094910 8.304082 9.957315 5.620079 7.044857 46 H 2.438927 6.065636 8.218507 5.636988 4.838896 47 H 5.828511 9.780615 11.619426 3.483766 8.844218 48 H 4.828558 7.985361 10.187798 3.483556 7.229839 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538416 3.649100 1.392205 3.573096 4.871403 18 C 3.659983 4.400707 5.861057 4.259194 2.213810 19 C 4.436999 4.368967 2.443189 4.850104 5.816288 20 C 4.712472 4.803966 2.431742 4.633045 6.126275 21 C 4.793238 2.523257 3.432143 5.994422 5.376858 22 C 3.901948 4.473667 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155924 6.497112 24 C 4.919833 5.544272 6.993921 5.289855 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148101 6.641901 8.275839 6.581898 4.716049 27 C 5.193692 5.855528 7.017862 5.293057 4.109099 28 C 7.334744 7.787283 9.377826 7.640362 5.960095 29 C 6.552062 7.126044 8.283796 6.557414 5.490807 30 C 7.512327 8.003227 9.385710 7.633650 6.287952 31 C 8.884029 9.332746 10.683540 8.931519 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625486 34 H 2.715769 1.085482 2.893255 4.193748 3.015113 35 H 2.153199 4.161217 3.517205 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994369 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718251 3.897208 2.125164 3.560891 4.885709 40 H 5.153941 5.039862 3.415770 5.640879 6.466005 41 H 5.587628 5.716929 3.413997 5.323684 6.974751 42 H 4.944647 2.859099 3.758273 6.230449 5.516779 43 H 4.933407 5.329752 7.130527 5.814568 3.485204 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334656 6.773620 8.533644 6.910553 4.843372 46 H 4.539809 5.299979 6.186312 4.506441 3.702072 47 H 8.272116 8.666202 10.353240 8.623420 6.853540 48 H 7.012047 7.590594 8.540721 6.864704 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743588 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410762 4.182220 6.836625 4.138277 4.804069 22 C 6.631721 7.218612 1.368576 7.985680 8.492369 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715249 1.466499 9.231320 9.083544 25 C 4.525751 4.135586 7.347427 5.119585 4.766204 26 C 9.090091 9.062551 2.502870 10.451014 10.430050 27 C 8.091891 7.500333 2.474429 9.379244 8.864562 28 C 10.282358 10.051920 3.768526 11.633217 11.429333 29 C 9.407752 8.663028 3.750569 10.676550 10.014252 30 C 10.429468 9.877700 4.258803 11.740392 11.245482 31 C 11.772344 11.092333 5.685475 13.067219 12.447943 32 H 2.762487 3.830825 4.305384 3.980708 4.797048 33 H 4.117811 4.453457 3.631024 5.440120 5.704010 34 H 2.948164 4.200767 4.651185 4.234478 5.202720 35 H 4.557807 3.782430 4.045017 5.573040 4.940565 36 H 3.381298 2.936643 5.318386 4.156247 3.786666 37 H 4.560110 4.568726 4.300797 5.513612 5.517180 38 H 3.949307 2.842514 4.895520 4.994760 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353269 4.695448 7.065877 4.017496 5.210526 43 H 7.544066 8.250245 2.210291 8.889709 9.512422 44 H 5.393286 4.648547 8.085354 5.858484 5.160748 45 H 9.206269 9.448607 2.733143 10.574181 10.794248 46 H 7.338355 6.552780 2.660254 8.577076 7.901338 47 H 11.206765 11.074432 4.640916 12.568371 12.452177 48 H 9.750363 8.750803 4.615148 10.960735 10.063765 21 22 23 24 25 21 C 0.000000 22 C 6.794372 0.000000 23 C 4.761446 8.801033 0.000000 24 C 7.896401 2.531834 9.738136 0.000000 25 C 2.087147 7.657188 5.202294 8.122605 0.000000 26 C 8.912025 3.017879 11.033326 1.399100 9.211190 27 C 8.141531 3.764935 9.692202 1.398722 8.031994 28 C 9.995359 4.397608 12.129748 2.417551 10.092085 29 C 9.312525 4.943825 10.918387 2.418300 9.024103 30 C 10.181124 5.202204 12.082117 2.792497 10.010492 31 C 11.436397 6.605427 13.347034 4.219189 11.123813 32 H 4.767353 4.221318 4.829450 5.677519 5.908326 33 H 3.238321 3.780971 6.088320 4.662056 3.880037 34 H 2.642336 4.406313 5.187478 5.937520 4.126717 35 H 6.316094 4.846451 5.701644 4.826105 6.494157 36 H 5.972469 5.788611 4.296706 6.344174 6.424797 37 H 6.863824 4.692749 5.909594 5.329499 7.510079 38 H 3.744421 5.590422 5.040341 5.599565 3.221470 39 H 4.668068 7.182955 3.362987 7.318944 4.213310 40 H 4.589983 8.502920 2.156410 9.959657 5.817697 41 H 5.635155 9.353993 2.137022 9.740794 5.274018 42 H 1.077115 6.822359 4.895900 8.238483 3.143558 43 H 7.510336 1.076282 9.768391 2.937898 8.441030 44 H 3.128021 8.504404 5.727344 8.732616 1.077061 45 H 9.000504 2.719317 11.276708 2.156614 9.517895 46 H 7.565257 4.027256 8.792147 2.139464 7.353772 47 H 10.826312 5.055484 13.115512 3.397027 10.980759 48 H 9.686337 5.882193 11.069611 3.398077 9.185559 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702867 5.016077 6.812665 6.247282 7.051864 34 H 6.926181 6.456194 8.163858 7.768196 8.539979 35 H 6.178246 4.575593 7.103734 5.757281 6.927359 36 H 7.654004 6.268850 8.694871 7.498357 8.630578 37 H 6.517127 5.458899 7.590497 6.699525 7.673558 38 H 6.893217 5.304898 7.759292 6.383263 7.540515 39 H 8.694844 6.926445 9.576411 7.997116 9.269967 40 H 11.122607 10.213020 12.353196 11.537622 12.547792 41 H 11.112819 9.388770 12.037316 10.458738 11.743651 42 H 9.189140 8.637624 10.351351 9.863702 10.662767 43 H 2.908288 4.307749 4.241277 5.305490 5.281416 44 H 9.824005 8.502560 10.603570 9.387000 10.406297 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370129 3.318767 0.000000 34 H 9.909970 2.561311 1.772637 0.000000 35 H 8.162807 3.051400 4.246004 4.686545 0.000000 36 H 9.899762 2.502486 4.719848 4.512908 1.770738 37 H 8.970884 2.478189 4.894799 4.821658 1.768292 38 H 8.713372 4.021779 2.544920 3.482242 3.454396 39 H 10.416469 4.278497 4.487972 4.651810 3.448745 40 H 13.901057 4.516155 6.118425 4.701617 6.456068 41 H 12.881624 5.766060 6.551629 6.204166 5.486914 42 H 11.964018 4.685925 3.630334 2.540554 6.708131 43 H 6.614330 5.154681 4.596257 5.166204 5.904583 44 H 11.432365 6.842598 4.767221 5.174695 7.102938 45 H 4.570285 6.834526 5.858962 6.894090 6.664581 46 H 4.584599 5.546139 4.578407 5.999200 3.685717 47 H 2.667720 8.937573 7.673757 8.976725 8.131244 48 H 2.667347 8.015246 6.766838 8.330712 5.952908 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061704 4.609044 2.381090 0.000000 40 H 4.977735 6.181760 5.966491 4.938706 0.000000 41 H 4.436613 6.201640 4.705819 2.493313 4.286128 42 H 6.206954 6.988947 4.556936 5.337555 4.233851 43 H 6.830305 5.665774 6.565507 8.234414 9.341148 44 H 7.102119 8.264603 3.738353 4.569105 6.585325 45 H 7.989549 6.769660 7.381950 9.192498 11.158729 46 H 5.410867 4.803152 4.449762 5.924773 9.460701 47 H 9.690135 8.521495 8.766986 10.624902 13.251724 48 H 7.718261 7.075713 6.508766 7.981344 11.877498 41 42 43 44 45 41 H 0.000000 42 H 6.127835 0.000000 43 H 10.392871 7.468853 0.000000 44 H 5.468299 4.156283 9.291924 0.000000 45 H 11.550386 9.158343 2.244354 10.207820 0.000000 46 H 8.378447 8.120540 4.776501 7.796974 4.282069 47 H 13.082081 11.137478 4.688857 11.499828 2.448299 48 H 10.402243 10.322536 6.323705 9.440444 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900747 0.0620330 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065853015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667690994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2379. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2379. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3325 2918. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000731 -0.000003233 -0.000002087 2 9 0.000000408 -0.000003342 -0.000000854 3 9 0.000000077 0.000000001 -0.000000536 4 8 -0.000000253 0.000001444 0.000000598 5 7 -0.000000350 -0.000001776 0.000002568 6 7 0.000000317 0.000000093 -0.000001515 7 7 -0.000000963 -0.000000325 0.000004502 8 7 -0.000001211 -0.000001788 0.000004909 9 7 -0.000000429 0.000004803 0.000000368 10 6 -0.000000062 -0.000000203 0.000000131 11 6 0.000000461 -0.000000674 -0.000001843 12 6 -0.000000316 -0.000001562 0.000001366 13 6 -0.000000011 -0.000000273 -0.000000125 14 6 0.000000573 0.000000998 -0.000003085 15 6 0.000000242 -0.000001058 -0.000001618 16 6 0.000000282 -0.000001697 -0.000000687 17 6 -0.000000046 0.000001373 0.000000265 18 6 0.000000431 -0.000000660 -0.000001128 19 6 0.000000346 -0.000001699 -0.000000638 20 6 -0.000000098 0.000001507 -0.000000016 21 6 -0.000000212 -0.000003135 0.000003668 22 6 0.000000552 -0.000002469 -0.000001711 23 6 0.000000081 -0.000000070 -0.000000353 24 6 0.000000122 0.000000483 -0.000000988 25 6 -0.000001012 -0.000000666 0.000005068 26 6 0.000000299 -0.000000208 -0.000001025 27 6 -0.000000052 0.000002370 -0.000000605 28 6 0.000000146 0.000000874 -0.000000660 29 6 -0.000000255 0.000003489 -0.000000294 30 6 -0.000000198 0.000002689 -0.000000129 31 6 -0.000000128 0.000003961 0.000000027 32 1 0.000000638 -0.000001811 -0.000002399 33 1 -0.000000301 -0.000001664 0.000001665 34 1 0.000000082 -0.000003137 0.000000733 35 1 0.000000424 0.000002203 -0.000002603 36 1 0.000000614 0.000001333 -0.000003187 37 1 0.000000911 0.000000715 -0.000004423 38 1 -0.000000512 0.000001383 0.000001870 39 1 -0.000000287 0.000002614 0.000000467 40 1 0.000000403 -0.000002919 -0.000001016 41 1 -0.000000247 0.000002762 0.000000209 42 1 -0.000000465 -0.000004245 0.000003188 43 1 0.000000591 -0.000003428 -0.000001729 44 1 -0.000001402 0.000000441 0.000006226 45 1 0.000000389 -0.000001645 -0.000001331 46 1 -0.000000074 0.000002911 -0.000000553 47 1 0.000000113 0.000000323 -0.000000748 48 1 -0.000000345 0.000004919 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000079 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 57 DE= 1.41D-11 DEPred=-9.58D-12 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00091 0.00244 0.00331 0.00394 0.00626 Eigenvalues --- 0.00830 0.00994 0.01265 0.01464 0.01610 Eigenvalues --- 0.01731 0.01870 0.01928 0.02116 0.02123 Eigenvalues --- 0.02180 0.02188 0.02208 0.02226 0.02234 Eigenvalues --- 0.02237 0.02243 0.02257 0.02283 0.02285 Eigenvalues --- 0.02299 0.02316 0.02320 0.02333 0.02497 Eigenvalues --- 0.02539 0.02611 0.03155 0.03268 0.04039 Eigenvalues --- 0.04931 0.05030 0.05167 0.05349 0.05588 Eigenvalues --- 0.05672 0.05747 0.06045 0.06380 0.06469 Eigenvalues --- 0.07516 0.08216 0.08654 0.09356 0.12537 Eigenvalues --- 0.14776 0.15217 0.15576 0.15956 0.15984 Eigenvalues --- 0.15989 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16023 0.16051 0.16078 0.16539 0.17163 Eigenvalues --- 0.17986 0.19633 0.20471 0.21866 0.22154 Eigenvalues --- 0.22658 0.22845 0.23093 0.23958 0.24033 Eigenvalues --- 0.24261 0.24438 0.24746 0.24983 0.25078 Eigenvalues --- 0.25257 0.25882 0.26412 0.27021 0.27821 Eigenvalues --- 0.28543 0.29460 0.29811 0.30121 0.31901 Eigenvalues --- 0.32890 0.33204 0.34198 0.34648 0.34975 Eigenvalues --- 0.35005 0.35045 0.35324 0.35397 0.35839 Eigenvalues --- 0.35935 0.35944 0.35981 0.36026 0.36061 Eigenvalues --- 0.36149 0.36310 0.36449 0.36523 0.36831 Eigenvalues --- 0.37576 0.41388 0.42002 0.42392 0.42980 Eigenvalues --- 0.43529 0.44969 0.45429 0.46362 0.46767 Eigenvalues --- 0.47130 0.47413 0.47922 0.48162 0.48331 Eigenvalues --- 0.48586 0.49639 0.50051 0.51578 0.52664 Eigenvalues --- 0.53592 0.53768 0.55841 0.57424 0.61463 Eigenvalues --- 0.65771 0.66545 1.28531 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.01178225D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24983 0.75017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 0.00000 -0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86451 0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26841 0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 -0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 -0.00000 0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 -0.00000 0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 -0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 -0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 0.00000 -0.00000 2.09526 A84 3.14182 0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 -0.00000 3.13147 D13 1.97096 0.00000 -0.00000 0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 -0.00000 0.00000 -0.00000 -2.23646 D15 -0.16932 0.00000 -0.00000 0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 0.00000 -3.01607 D19 0.13198 0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 -0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 -0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 -0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 -0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 -0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 0.00000 0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 0.00000 -0.00000 -2.95881 D38 -0.90941 0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 -0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 -0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 0.00000 0.00000 -1.04232 D58 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 -0.00000 0.00000 0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 0.00000 0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 0.00000 0.00000 -1.02361 D63 1.84482 0.00000 0.00001 0.00000 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00000 0.00001 -1.29073 D65 -2.27493 0.00000 0.00001 0.00000 0.00001 -2.27491 D66 0.87270 0.00000 0.00000 0.00000 0.00001 0.87271 D67 -0.18638 0.00000 0.00001 0.00000 0.00001 -0.18637 D68 2.96124 -0.00000 0.00000 0.00000 0.00001 2.96125 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00005 0.00000 0.00005 -3.07001 D90 0.07124 0.00000 0.00005 0.00000 0.00005 0.07128 D91 0.07353 0.00000 0.00005 0.00000 0.00005 0.07358 D92 -3.06836 0.00000 0.00005 0.00000 0.00005 -3.06831 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00001 -0.00000 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00001 -0.00000 0.00001 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.930787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564442 2.599781 2 9 0 -3.557542 -0.955184 1.729973 3 9 0 -6.923256 -0.957181 -1.512637 4 8 0 -0.782794 0.323003 -1.210290 5 7 0 -2.190467 1.985944 0.815528 6 7 0 1.565186 -1.041344 0.233712 7 7 0 -1.982631 2.729245 -0.292336 8 7 0 -3.806281 3.454642 0.810982 9 7 0 8.666992 0.761066 -1.745551 10 6 0 -1.503976 -0.181575 -0.113332 11 6 0 -0.863021 -1.542987 0.272755 12 6 0 -1.380912 0.814006 1.059670 13 6 0 -2.968597 -0.394087 -0.487067 14 6 0 -0.774506 -2.470724 -0.935630 15 6 0 0.493435 -1.360970 0.887051 16 6 0 -3.929607 -0.773099 0.443011 17 6 0 -3.407208 -0.213354 -1.795956 18 6 0 2.658347 -0.932587 1.061963 19 6 0 -5.260548 -0.969029 0.133879 20 6 0 -4.733951 -0.399458 -2.159451 21 6 0 -3.286264 2.421634 1.449532 22 6 0 2.399022 -1.179770 2.382816 23 6 0 -5.637145 -0.774502 -1.182854 24 6 0 3.955748 -0.572924 0.480574 25 6 0 -2.976672 3.597025 -0.247167 26 6 0 5.120965 -0.528746 1.253747 27 6 0 4.036970 -0.265409 -0.881506 28 6 0 6.333025 -0.185324 0.687627 29 6 0 5.244331 0.078635 -1.459322 30 6 0 6.401066 0.120858 -0.675767 31 6 0 7.651078 0.474215 -1.265732 32 1 0 -1.516356 -1.984671 1.025802 33 1 0 -0.338581 1.115783 1.145169 34 1 0 -1.705195 0.377046 1.998913 35 1 0 -0.101486 -2.047700 -1.677013 36 1 0 -1.756173 -2.607095 -1.386150 37 1 0 -0.393840 -3.444397 -0.632684 38 1 0 -1.026778 1.259127 -1.300738 39 1 0 -2.679453 0.074505 -2.539660 40 1 0 -5.971760 -1.258698 0.891680 41 1 0 -5.066921 -0.258380 -3.176676 42 1 0 -3.653701 1.967999 2.354729 43 1 0 3.073733 -1.158496 3.221085 44 1 0 -3.098676 4.356352 -1.001221 45 1 0 5.086048 -0.768908 2.306771 46 1 0 3.137213 -0.299655 -1.477137 47 1 0 7.227848 -0.154860 1.291976 48 1 0 5.298179 0.315289 -2.512065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518681 4.240063 6.279773 0.000000 5 N 4.941235 3.369768 6.040002 2.975038 0.000000 6 N 2.557699 5.337468 8.666629 3.075646 4.858797 7 N 5.852297 4.488328 6.283998 2.841170 1.350205 8 N 7.008619 4.511428 5.880384 4.799393 2.183564 9 N 9.328493 12.824353 15.686378 9.475065 11.222472 10 C 3.786672 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543407 2.883931 6.361716 2.398238 1.445137 13 C 4.970097 2.361557 4.124099 2.411432 2.822549 14 C 3.954058 4.140965 6.358528 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290719 16 C 5.210164 1.351983 3.580555 3.719849 3.282635 17 C 6.197013 3.606257 3.605016 2.741939 3.624530 18 C 2.533473 6.251722 9.921506 4.310580 5.664764 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351538 4.101266 2.349995 4.127286 4.583661 21 C 5.785910 3.399285 5.780877 4.212632 1.338865 22 C 1.710317 5.996440 10.105887 5.029184 5.791506 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626051 11.066764 5.110332 6.666030 25 C 6.972046 4.996909 6.157737 4.057083 2.083992 26 C 4.692397 8.702019 12.365262 6.453785 7.744207 27 C 4.963131 8.060535 11.000155 4.866668 6.835897 28 C 6.063433 9.975093 13.459788 7.382098 8.796628 29 C 6.277311 9.418777 12.211713 6.037216 8.005560 30 C 6.748423 10.301424 13.394031 7.206554 8.917227 31 C 8.171207 11.689765 14.646538 8.435410 10.172167 32 H 2.788452 2.392100 6.060856 3.295995 4.032917 33 H 3.236875 3.872029 7.397232 2.524681 2.072516 34 H 3.184690 2.297467 6.429565 3.339570 2.055345 35 H 4.386792 4.974482 6.910340 2.510428 5.181398 36 H 4.820704 3.960298 5.425584 3.092550 5.111947 37 H 3.909464 4.667692 7.042289 3.831217 5.900321 38 H 5.131457 4.526936 6.302807 0.971615 2.522105 39 H 6.390507 4.478958 4.486537 2.329439 3.892298 40 H 6.938942 2.573578 2.603267 5.817683 4.983140 41 H 8.298889 5.180633 2.589078 4.749571 5.408204 42 H 5.648167 2.990746 5.848349 4.863895 2.123798 43 H 2.442510 6.799894 11.062931 6.058443 6.586806 44 H 7.925277 5.990191 6.566779 4.655633 3.121579 45 H 4.421379 8.664816 12.603439 6.928585 7.922164 46 H 4.892388 7.452182 10.081995 3.978111 6.234135 47 H 6.760358 10.823909 14.448644 8.405955 9.670300 48 H 7.097904 9.901151 12.328078 6.218755 8.363240 6 7 8 9 10 6 N 0.000000 7 N 5.203948 0.000000 8 N 7.028499 2.251491 0.000000 9 N 7.589586 10.927032 13.014368 0.000000 10 C 3.206150 2.955338 4.401936 10.344143 0.000000 11 C 2.479790 4.452506 5.824840 10.010163 1.553489 12 C 3.578271 2.420356 3.594054 10.432279 1.543457 13 C 4.636125 3.281044 4.147211 11.760319 1.526419 14 C 2.980712 5.377087 6.881300 10.012109 2.539391 15 C 1.295247 4.924602 6.456273 8.845376 2.526140 16 C 5.505317 4.074047 4.245516 12.877025 2.557949 17 C 5.434135 3.598497 4.517696 12.113560 2.540576 18 C 1.375802 6.064801 7.816789 6.845028 4.389792 19 C 6.826847 4.960204 4.705553 14.159868 3.846171 20 C 6.768927 4.565595 4.953598 13.457466 3.829727 21 C 6.083339 2.197314 1.321087 12.483845 3.520766 22 C 2.309349 6.452574 7.902798 7.752271 4.739255 23 C 7.345164 5.140500 5.021266 14.397324 4.310281 24 C 2.448498 6.838571 8.750975 5.378753 5.505857 25 C 6.509546 1.320303 1.352110 12.077365 4.057655 26 C 3.734541 7.966553 9.785661 4.820136 6.773425 27 C 2.820550 6.749124 8.844201 4.820511 5.594569 28 C 4.865295 8.865956 10.773583 3.501916 7.877825 29 C 4.202003 7.785665 9.922968 3.501749 6.886149 30 C 5.056046 8.788463 10.840410 2.586257 7.930794 31 C 6.448514 9.941882 12.019433 1.159565 9.250573 32 H 3.318611 4.916900 5.905594 10.905047 2.132823 33 H 3.017993 2.715249 4.196056 9.464800 2.150606 34 H 3.977833 3.295395 3.911182 11.034072 2.194111 35 H 2.727896 5.317447 7.084589 9.207609 2.809715 36 H 4.013347 5.451993 6.765722 10.959746 2.750784 37 H 3.219175 6.383882 7.831071 10.051023 3.485418 38 H 3.790116 2.022814 4.123747 9.716743 1.926986 39 H 5.191692 3.547346 4.890999 11.394902 2.708208 40 H 7.568733 5.763570 5.187619 15.010913 4.704396 41 H 7.498575 5.172829 5.592599 13.845857 4.699421 42 H 6.386833 3.221634 2.148615 13.041030 3.915777 43 H 3.348707 7.281859 8.626948 7.722482 5.747010 44 H 7.239599 2.096557 2.144263 12.325220 4.891237 45 H 4.094907 8.304134 9.957373 5.620080 7.044875 46 H 2.438929 6.065541 8.218415 5.636988 4.838857 47 H 5.828509 9.780646 11.619461 3.483766 8.844227 48 H 4.828559 7.985273 10.187707 3.483556 7.229807 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482215 0.000000 16 C 3.166333 3.065129 1.390048 3.838912 4.483978 17 C 3.538414 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400706 5.861056 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850104 5.816287 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432144 5.994422 5.376858 22 C 3.901949 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155923 6.497111 24 C 4.919832 5.544265 6.993916 5.289856 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641917 8.275844 6.581887 4.716047 27 C 5.193692 5.855489 7.017842 5.293075 4.109098 28 C 7.334742 7.787291 9.377828 7.640354 5.960094 29 C 6.552061 7.126005 8.283776 6.557430 5.490806 30 C 7.512325 8.003211 9.385700 7.633653 6.287951 31 C 8.884027 9.332727 10.683528 8.931523 7.696378 32 H 1.090418 2.802158 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625486 34 H 2.715769 1.085482 2.893255 4.193748 3.015113 35 H 2.153199 4.161217 3.517206 1.086993 2.720285 36 H 2.163796 4.222178 2.678755 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640880 6.466005 41 H 5.587626 5.716931 3.413998 5.323681 6.974750 42 H 4.944646 2.859099 3.758273 6.230449 5.516778 43 H 4.933408 5.329760 7.130530 5.814565 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334653 6.773658 8.533658 6.910530 4.843370 46 H 4.539809 5.299913 6.186281 4.506474 3.702072 47 H 8.272114 8.666223 10.353247 8.623406 6.853539 48 H 7.012047 7.590538 8.540692 6.864730 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743586 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410761 4.182222 6.836623 4.138277 4.804073 22 C 6.631724 7.218614 1.368576 7.985683 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715244 1.466499 9.231317 9.083539 25 C 4.525750 4.135589 7.347425 5.119584 4.766208 26 C 9.090097 9.062555 2.502870 10.451018 10.430053 27 C 8.091875 7.500314 2.474429 9.379228 8.864545 28 C 10.282360 10.051920 3.768525 11.633218 11.429333 29 C 9.407734 8.663008 3.750569 10.676534 10.014233 30 C 10.429459 9.877690 4.258802 11.740384 11.245472 31 C 11.772335 11.092321 5.685474 13.067209 12.447931 32 H 2.762487 3.830823 4.305385 3.980707 4.797046 33 H 4.117811 4.453458 3.631022 5.440120 5.704011 34 H 2.948164 4.200768 4.651184 4.234478 5.202721 35 H 4.557809 3.782429 4.045015 5.573041 4.940565 36 H 3.381300 2.936640 5.318385 4.156247 3.786663 37 H 4.560110 4.568723 4.300798 5.513612 5.517177 38 H 3.949306 2.842514 4.895520 4.994759 4.151075 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637945 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353268 4.695449 7.065875 4.017495 5.210529 43 H 7.544070 8.250248 2.210291 8.889712 9.512425 44 H 5.393285 4.648549 8.085352 5.858484 5.160751 45 H 9.206283 9.448618 2.733142 10.574192 10.794257 46 H 7.338328 6.552750 2.660253 8.577052 7.901312 47 H 11.206773 11.074437 4.640916 12.568377 12.452181 48 H 9.750338 8.750774 4.615147 10.960712 10.063739 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761448 8.801035 0.000000 24 C 7.896392 2.531834 9.738132 0.000000 25 C 2.087146 7.657197 5.202296 8.122594 0.000000 26 C 8.912047 3.017881 11.033329 1.399100 9.211214 27 C 8.141480 3.764934 9.692187 1.398722 8.031934 28 C 9.995371 4.397609 12.129748 2.417550 10.092099 29 C 9.312473 4.943824 10.918370 2.418300 9.024040 30 C 10.181102 5.202204 12.082108 2.792497 10.010465 31 C 11.436370 6.605427 13.347024 4.219188 11.123781 32 H 4.767352 4.221319 4.829448 5.677519 5.908325 33 H 3.238321 3.780979 6.088320 4.662047 3.880037 34 H 2.642336 4.406319 5.187479 5.937514 4.126717 35 H 6.316094 4.846447 5.701644 4.826105 6.494157 36 H 5.972469 5.788609 4.296704 6.344174 6.424796 37 H 6.863823 4.692744 5.909592 5.329504 7.510079 38 H 3.744421 5.590428 5.040340 5.599558 3.221470 39 H 4.668071 7.182957 3.362987 7.318939 4.213313 40 H 4.589982 8.502923 2.156410 9.959654 5.817695 41 H 5.635159 9.353994 2.137023 9.740789 5.274022 42 H 1.077115 6.822366 4.895902 8.238474 3.143558 43 H 7.510346 1.076282 9.768394 2.937898 8.441040 44 H 3.128021 8.504412 5.727345 8.732604 1.077061 45 H 9.000557 2.719320 11.276718 2.156613 9.517952 46 H 7.565174 4.027253 8.792123 2.139464 7.353675 47 H 10.826343 5.055486 13.115517 3.397027 10.980794 48 H 9.686259 5.882191 11.069587 3.398077 9.185463 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702886 5.016029 6.812675 6.247236 7.051846 34 H 6.926196 6.456161 8.163865 7.768163 8.539965 35 H 6.178234 4.575610 7.103724 5.757296 6.927360 36 H 7.653994 6.268864 8.694863 7.498370 8.630580 37 H 6.517110 5.458933 7.590486 6.699557 7.673568 38 H 6.893231 5.304857 7.759300 6.383222 7.540498 39 H 8.694847 6.926424 9.576411 7.997093 9.269955 40 H 11.122611 10.213006 12.353198 11.537608 12.547785 41 H 11.112821 9.388753 12.037315 10.458720 11.743641 42 H 9.189160 8.637577 10.351363 9.863654 10.662747 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824030 8.502497 10.603585 9.386932 10.406269 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370108 3.318767 0.000000 34 H 9.909954 2.561311 1.772637 0.000000 35 H 8.162810 3.051400 4.246004 4.686545 0.000000 36 H 9.899765 2.502486 4.719847 4.512909 1.770738 37 H 8.970896 2.478189 4.894799 4.821658 1.768292 38 H 8.713352 4.021779 2.544921 3.482242 3.454396 39 H 10.416455 4.278495 4.487973 4.651811 3.448743 40 H 13.901048 4.516154 6.118425 4.701617 6.456069 41 H 12.881612 5.766057 6.551631 6.204167 5.486912 42 H 11.963994 4.685924 3.630334 2.540554 6.708130 43 H 6.614329 5.154682 4.596266 5.166212 5.904580 44 H 11.432330 6.842597 4.767222 5.174695 7.102938 45 H 4.570285 6.834522 5.859008 6.894125 6.664559 46 H 4.584599 5.546142 4.578329 5.999146 3.685753 47 H 2.667719 8.937571 7.673782 8.976744 8.131228 48 H 2.667347 8.015249 6.766773 8.330665 5.952933 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792708 0.000000 39 H 3.061700 4.609041 2.381090 0.000000 40 H 4.977737 6.181761 5.966489 4.938706 0.000000 41 H 4.436609 6.201637 4.705819 2.493313 4.286128 42 H 6.206953 6.988946 4.556936 5.337557 4.233850 43 H 6.830303 5.665769 6.565514 8.234416 9.341152 44 H 7.102118 8.264602 3.738352 4.569109 6.585323 45 H 7.989529 6.769623 7.381984 9.192509 11.158740 46 H 5.410894 4.803211 4.449689 5.924740 9.460679 47 H 9.690121 8.521473 8.767005 10.624907 13.251730 48 H 7.718283 7.075761 6.508704 7.981313 11.877477 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.392873 7.468863 0.000000 44 H 5.468304 4.156283 9.291934 0.000000 45 H 11.550394 9.158393 2.244361 10.207879 0.000000 46 H 8.378422 8.120465 4.776497 7.796872 4.282069 47 H 13.082084 11.137508 4.688861 11.499865 2.448300 48 H 10.402217 10.322466 6.323702 9.440340 4.943850 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4069563670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3671401645 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2328 2221. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000628 -0.000003260 -0.000001991 2 9 0.000000404 -0.000003343 -0.000000830 3 9 0.000000115 0.000000008 -0.000000526 4 8 -0.000000237 0.000001373 0.000000619 5 7 -0.000000686 -0.000001704 0.000003084 6 7 0.000000258 0.000000115 -0.000001341 7 7 -0.000000744 -0.000000102 0.000003815 8 7 -0.000000938 -0.000002318 0.000005227 9 7 -0.000000437 0.000004807 0.000000389 10 6 0.000000028 -0.000000289 0.000000007 11 6 0.000000440 -0.000000650 -0.000001841 12 6 -0.000000111 -0.000001897 0.000001341 13 6 0.000000059 -0.000000202 -0.000000128 14 6 0.000000599 0.000001024 -0.000003099 15 6 0.000000521 -0.000000998 -0.000001777 16 6 0.000000253 -0.000001731 -0.000000514 17 6 -0.000000144 0.000001406 0.000000126 18 6 0.000000309 -0.000000648 -0.000001447 19 6 0.000000250 -0.000001713 -0.000000686 20 6 -0.000000086 0.000001507 0.000000021 21 6 -0.000000680 -0.000002807 0.000003637 22 6 0.000000530 -0.000002485 -0.000001620 23 6 0.000000084 -0.000000060 -0.000000408 24 6 0.000000234 0.000000504 -0.000000983 25 6 -0.000001061 -0.000000569 0.000005150 26 6 0.000000167 -0.000000195 -0.000001028 27 6 -0.000000027 0.000002316 -0.000000557 28 6 0.000000057 0.000000891 -0.000000565 29 6 -0.000000256 0.000003431 -0.000000270 30 6 -0.000000188 0.000002743 -0.000000320 31 6 -0.000000132 0.000003933 0.000000012 32 1 0.000000633 -0.000001815 -0.000002372 33 1 -0.000000231 -0.000001624 0.000001652 34 1 0.000000031 -0.000003151 0.000000781 35 1 0.000000404 0.000002194 -0.000002576 36 1 0.000000603 0.000001329 -0.000003188 37 1 0.000000908 0.000000727 -0.000004424 38 1 -0.000000529 0.000001431 0.000001908 39 1 -0.000000270 0.000002615 0.000000475 40 1 0.000000417 -0.000002925 -0.000001006 41 1 -0.000000239 0.000002765 0.000000243 42 1 -0.000000359 -0.000004173 0.000003017 43 1 0.000000605 -0.000003409 -0.000001671 44 1 -0.000001376 0.000000435 0.000006210 45 1 0.000000410 -0.000001584 -0.000001361 46 1 -0.000000053 0.000002857 -0.000000547 47 1 0.000000166 0.000000383 -0.000000708 48 1 -0.000000328 0.000004857 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000034 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 58 DE= -2.00D-11 DEPred=-3.93D-11 R= 5.09D-01 Trust test= 5.09D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00222 0.00322 0.00353 0.00618 Eigenvalues --- 0.00821 0.00993 0.01278 0.01431 0.01610 Eigenvalues --- 0.01711 0.01869 0.01930 0.02116 0.02123 Eigenvalues --- 0.02180 0.02188 0.02204 0.02225 0.02234 Eigenvalues --- 0.02238 0.02245 0.02257 0.02278 0.02285 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02497 Eigenvalues --- 0.02539 0.02610 0.03162 0.03272 0.04051 Eigenvalues --- 0.04927 0.05103 0.05170 0.05323 0.05585 Eigenvalues --- 0.05672 0.05748 0.06014 0.06414 0.06501 Eigenvalues --- 0.07526 0.08269 0.08617 0.09384 0.12501 Eigenvalues --- 0.14765 0.15271 0.15569 0.15943 0.15985 Eigenvalues --- 0.15997 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16024 0.16052 0.16077 0.16504 0.17149 Eigenvalues --- 0.18047 0.19733 0.20659 0.21939 0.22175 Eigenvalues --- 0.22751 0.22902 0.23089 0.23963 0.24100 Eigenvalues --- 0.24242 0.24575 0.24751 0.24979 0.25082 Eigenvalues --- 0.25267 0.25884 0.26371 0.27099 0.27913 Eigenvalues --- 0.28536 0.29464 0.29812 0.30315 0.32060 Eigenvalues --- 0.32917 0.33227 0.34237 0.34653 0.34971 Eigenvalues --- 0.34997 0.35043 0.35337 0.35376 0.35812 Eigenvalues --- 0.35933 0.35948 0.35985 0.36025 0.36060 Eigenvalues --- 0.36146 0.36339 0.36452 0.36523 0.36853 Eigenvalues --- 0.37567 0.41328 0.42051 0.42394 0.42980 Eigenvalues --- 0.43534 0.44998 0.45679 0.46353 0.46767 Eigenvalues --- 0.47093 0.47417 0.47868 0.48173 0.48326 Eigenvalues --- 0.48548 0.49552 0.50043 0.51588 0.52721 Eigenvalues --- 0.53527 0.53773 0.55858 0.57436 0.61602 Eigenvalues --- 0.65801 0.66653 1.28488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.23836266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66424 0.33576 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 -0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 -0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 -0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 -0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D21 3.13133 -0.00000 -0.00000 0.00000 0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 -0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 -0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 -0.00000 -0.00000 -0.00000 -0.00001 1.84482 D64 -1.29073 -0.00000 -0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27491 -0.00000 -0.00000 -0.00000 -0.00001 -2.27492 D66 0.87271 -0.00000 -0.00000 -0.00001 -0.00001 0.87270 D67 -0.18637 -0.00000 -0.00000 -0.00000 -0.00001 -0.18638 D68 2.96125 -0.00000 -0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 -0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00756 D75 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 -0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 -0.00002 0.00000 -0.00001 -3.07002 D90 0.07128 -0.00000 -0.00002 0.00000 -0.00001 0.07127 D91 0.07358 -0.00000 -0.00002 0.00000 -0.00001 0.07356 D92 -3.06831 -0.00000 -0.00002 0.00000 -0.00001 -3.06833 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 -0.00000 -0.00000 0.00740 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 -0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 -0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.357920D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564428 2.599781 2 9 0 -3.557543 -0.955196 1.729969 3 9 0 -6.923252 -0.957187 -1.512646 4 8 0 -0.782796 0.323015 -1.210284 5 7 0 -2.190478 1.985944 0.815537 6 7 0 1.565189 -1.041340 0.233710 7 7 0 -1.982640 2.729250 -0.292323 8 7 0 -3.806298 3.454636 0.810990 9 7 0 8.667003 0.761038 -1.745557 10 6 0 -1.503977 -0.181570 -0.113329 11 6 0 -0.863019 -1.542981 0.272754 12 6 0 -1.380920 0.814008 1.059677 13 6 0 -2.968597 -0.394084 -0.487067 14 6 0 -0.774502 -2.470714 -0.935634 15 6 0 0.493437 -1.360962 0.887050 16 6 0 -3.929607 -0.773105 0.443007 17 6 0 -3.407207 -0.213345 -1.795956 18 6 0 2.658350 -0.932581 1.061962 19 6 0 -5.260547 -0.969039 0.133872 20 6 0 -4.733948 -0.399452 -2.159453 21 6 0 -3.286279 2.421627 1.449538 22 6 0 2.399023 -1.179758 2.382815 23 6 0 -5.637143 -0.774506 -1.182860 24 6 0 3.955752 -0.572924 0.480571 25 6 0 -2.976685 3.597026 -0.247155 26 6 0 5.120966 -0.528729 1.253749 27 6 0 4.036979 -0.265432 -0.881513 28 6 0 6.333027 -0.185314 0.687628 29 6 0 5.244342 0.078605 -1.459331 30 6 0 6.401073 0.120844 -0.675772 31 6 0 7.651087 0.474194 -1.265737 32 1 0 -1.516352 -1.984669 1.025800 33 1 0 -0.338590 1.115788 1.145179 34 1 0 -1.705203 0.377043 1.998917 35 1 0 -0.101484 -2.047686 -1.677016 36 1 0 -1.756169 -2.607087 -1.386153 37 1 0 -0.393832 -3.444387 -0.632691 38 1 0 -1.026782 1.259139 -1.300729 39 1 0 -2.679452 0.074521 -2.539657 40 1 0 -5.971759 -1.258716 0.891671 41 1 0 -5.066918 -0.258369 -3.176678 42 1 0 -3.653718 1.967986 2.354732 43 1 0 3.073734 -1.158482 3.221084 44 1 0 -3.098689 4.356356 -1.001206 45 1 0 5.086044 -0.768872 2.306776 46 1 0 3.137224 -0.299690 -1.477148 47 1 0 7.227848 -0.154837 1.291980 48 1 0 5.298194 0.315241 -2.512077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518675 4.240063 6.279773 0.000000 5 N 4.941228 3.369771 6.040000 2.975038 0.000000 6 N 2.557699 5.337471 8.666630 3.075649 4.858807 7 N 5.852289 4.488332 6.284000 2.841170 1.350205 8 N 7.008613 4.511432 5.880380 4.799392 2.183564 9 N 9.328494 12.824362 15.686382 9.475076 11.222499 10 C 3.786668 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119203 6.344859 2.384907 3.809208 12 C 3.543400 2.883932 6.361716 2.398239 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822548 14 C 3.954062 4.140960 6.358525 2.807210 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210163 1.351983 3.580555 3.719849 3.282636 17 C 6.197011 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251726 9.921507 4.310580 5.664772 19 C 6.520915 2.334081 2.340032 4.850404 4.315312 20 C 7.351537 4.101266 2.349995 4.127286 4.583658 21 C 5.785905 3.399288 5.780873 4.212631 1.338865 22 C 1.710317 5.996442 10.105888 5.029181 5.791506 23 C 7.462300 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626056 11.066766 5.110336 6.666044 25 C 6.972038 4.996913 6.157737 4.057082 2.083992 26 C 4.692397 8.702022 12.365262 6.453784 7.744212 27 C 4.963131 8.060545 11.000160 4.866681 6.835926 28 C 6.063433 9.975098 13.459789 7.382100 8.796639 29 C 6.277312 9.418788 12.211718 6.037230 8.005592 30 C 6.748423 10.301432 13.394034 7.206563 8.917250 31 C 8.171208 11.689774 14.646542 8.435420 10.172192 32 H 2.788453 2.392097 6.060858 3.295996 4.032917 33 H 3.236865 3.872030 7.397232 2.524681 2.072516 34 H 3.184686 2.297469 6.429563 3.339570 2.055344 35 H 4.386795 4.974477 6.910334 2.510428 5.181398 36 H 4.820707 3.960291 5.425580 3.092554 5.111946 37 H 3.909470 4.667687 7.042288 3.831218 5.900321 38 H 5.131450 4.526937 6.302807 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892294 40 H 6.938943 2.573578 2.603267 5.817682 4.983141 41 H 8.298888 5.180633 2.589078 4.749570 5.408200 42 H 5.648165 2.990748 5.848342 4.863894 2.123798 43 H 2.442509 6.799897 11.062932 6.058439 6.586805 44 H 7.925268 5.990196 6.566780 4.655632 3.121579 45 H 4.421378 8.664816 12.603438 6.928580 7.922157 46 H 4.892389 7.452194 10.082001 3.978132 6.234174 47 H 6.760358 10.823912 14.448644 8.405955 9.670305 48 H 7.097905 9.901164 12.328085 6.218774 8.363280 6 7 8 9 10 6 N 0.000000 7 N 5.203956 0.000000 8 N 7.028508 2.251491 0.000000 9 N 7.589586 10.927060 13.014401 0.000000 10 C 3.206154 2.955339 4.401935 10.344153 0.000000 11 C 2.479790 4.452507 5.824840 10.010164 1.553489 12 C 3.578281 2.420356 3.594054 10.432300 1.543457 13 C 4.636127 3.281045 4.147209 11.760327 1.526419 14 C 2.980710 5.377088 6.881298 10.012103 2.539390 15 C 1.295247 4.924602 6.456275 8.845376 2.526141 16 C 5.505319 4.074050 4.245517 12.877033 2.557949 17 C 5.434136 3.598495 4.517690 12.113567 2.540576 18 C 1.375802 6.064807 7.816798 6.845028 4.389794 19 C 6.826849 4.960207 4.705553 14.159875 3.846171 20 C 6.768928 4.565594 4.953591 13.457472 3.829727 21 C 6.083348 2.197314 1.321087 12.483875 3.520765 22 C 2.309349 6.452571 7.902800 7.752271 4.739254 23 C 7.345165 5.140501 5.021262 14.397329 4.310281 24 C 2.448499 6.838583 8.750990 5.378753 5.505862 25 C 6.509554 1.320303 1.352111 12.077396 4.057655 26 C 3.734541 7.966554 9.785667 4.820136 6.773426 27 C 2.820550 6.749154 8.844233 4.820512 5.594581 28 C 4.865295 8.865963 10.773595 3.501916 7.877828 29 C 4.202003 7.785698 9.923005 3.501749 6.886162 30 C 5.056046 8.788485 10.840436 2.586257 7.930802 31 C 6.448515 9.941907 12.019464 1.159565 9.250583 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018005 2.715248 4.196057 9.464824 2.150606 34 H 3.977843 3.295395 3.911182 11.034092 2.194111 35 H 2.727894 5.317447 7.084587 9.207605 2.809715 36 H 4.013345 5.451995 6.765719 10.959742 2.750785 37 H 3.219169 6.383883 7.831070 10.051010 3.485418 38 H 3.790121 2.022814 4.123745 9.716760 1.926986 39 H 5.191694 3.547343 4.890991 11.394908 2.708208 40 H 7.568735 5.763573 5.187621 15.010920 4.704396 41 H 7.498576 5.172827 5.592590 13.845862 4.699421 42 H 6.386844 3.221634 2.148615 13.041060 3.915776 43 H 3.348707 7.281855 8.626949 7.722482 5.747009 44 H 7.239606 2.096558 2.144263 12.325253 4.891237 45 H 4.094907 8.304124 9.957366 5.620079 7.044872 46 H 2.438929 6.065583 8.218457 5.636988 4.838874 47 H 5.828510 9.780647 11.619467 3.483766 8.844228 48 H 4.828559 7.985317 10.187754 3.483556 7.229823 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838908 4.483978 17 C 3.538415 3.649100 1.392205 3.573094 4.871402 18 C 3.659983 4.400713 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803965 2.431742 4.633042 6.126274 21 C 4.793237 2.523257 3.432141 5.994420 5.376860 22 C 3.901949 4.473674 6.137170 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155921 6.497112 24 C 4.919832 5.544277 6.993920 5.289853 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148099 6.641922 8.275845 6.581888 4.716048 27 C 5.193692 5.855513 7.017851 5.293066 4.109099 28 C 7.334743 7.787299 9.377831 7.640353 5.960095 29 C 6.552062 7.126030 8.283786 6.557421 5.490806 30 C 7.512326 8.003229 9.385707 7.633648 6.287951 31 C 8.884028 9.332747 10.683536 8.931518 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161218 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756161 3.736625 39 H 3.718252 3.897207 2.125164 3.560891 4.885709 40 H 5.153939 5.039862 3.415770 5.640874 6.466006 41 H 5.587628 5.716929 3.413997 5.323682 6.974750 42 H 4.944646 2.859099 3.758269 6.230446 5.516782 43 H 4.933408 5.329760 7.130530 5.814566 3.485205 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334654 6.773654 8.533656 6.910535 4.843371 46 H 4.539810 5.299946 6.186294 4.506461 3.702072 47 H 8.272115 8.666227 10.353248 8.623407 6.853539 48 H 7.012047 7.590570 8.540705 6.864718 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182216 6.836632 4.138276 4.804066 22 C 6.631725 7.218613 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715247 1.466499 9.231320 9.083541 25 C 4.525752 4.135585 7.347431 5.119586 4.766204 26 C 9.090098 9.062555 2.502870 10.451019 10.430053 27 C 8.091883 7.500321 2.474429 9.379235 8.864551 28 C 10.282363 10.051921 3.768525 11.633221 11.429334 29 C 9.407743 8.663016 3.750569 10.676542 10.014239 30 C 10.429466 9.877695 4.258803 11.740390 11.245476 31 C 11.772342 11.092327 5.685475 13.067216 12.447936 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631031 5.440120 5.704010 34 H 2.948164 4.200766 4.651193 4.234478 5.202719 35 H 4.557804 3.782427 4.045015 5.573035 4.940561 36 H 3.381294 2.936642 5.318384 4.156241 3.786663 37 H 4.560107 4.568725 4.300794 5.513609 5.517177 38 H 3.949307 2.842513 4.895522 4.994760 4.151074 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353266 4.695443 7.065886 4.017491 5.210521 43 H 7.544071 8.250247 2.210291 8.889714 9.512425 44 H 5.393288 4.648546 8.085357 5.858487 5.160748 45 H 9.206281 9.448615 2.733142 10.574192 10.794255 46 H 7.338339 6.552760 2.660253 8.577061 7.901320 47 H 11.206775 11.074437 4.640916 12.568378 12.452180 48 H 9.750350 8.750784 4.615148 10.960722 10.063747 21 22 23 24 25 21 C 0.000000 22 C 6.794383 0.000000 23 C 4.761443 8.801035 0.000000 24 C 7.896407 2.531834 9.738134 0.000000 25 C 2.087146 7.657195 5.202295 8.122607 0.000000 26 C 8.912054 3.017880 11.033330 1.399100 9.211217 27 C 8.141511 3.764934 9.692192 1.398722 8.031966 28 C 9.995384 4.397609 12.129750 2.417550 10.092108 29 C 9.312506 4.943824 10.918376 2.418300 9.024076 30 C 10.181127 5.202204 12.082112 2.792497 10.010490 31 C 11.436398 6.605427 13.347029 4.219189 11.123809 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780978 6.088320 4.662062 3.880037 34 H 2.642336 4.406322 5.187477 5.937526 4.126717 35 H 6.316092 4.846449 5.701639 4.826104 6.494156 36 H 5.972466 5.788610 4.296701 6.344172 6.424796 37 H 6.863822 4.692745 5.909591 5.329496 7.510078 38 H 3.744420 5.590425 5.040341 5.599564 3.221469 39 H 4.668064 7.182955 3.362987 7.318940 4.213307 40 H 4.589982 8.502925 2.156410 9.959658 5.817699 41 H 5.635151 9.353994 2.137023 9.740790 5.274017 42 H 1.077115 6.822372 4.895895 8.238491 3.143558 43 H 7.510348 1.076282 9.768395 2.937898 8.441038 44 H 3.128021 8.504410 5.727346 8.732617 1.077061 45 H 9.000552 2.719318 11.276716 2.156614 9.517943 46 H 7.565213 4.027254 8.792131 2.139464 7.353718 47 H 10.826350 5.055485 13.115517 3.397027 10.980797 48 H 9.686302 5.882192 11.069596 3.398077 9.185511 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798949 6.118260 8.060074 7.492661 8.367446 33 H 5.702891 5.016059 6.812686 6.247267 7.051867 34 H 6.926202 6.456183 8.163875 7.768186 8.539983 35 H 6.178236 4.575602 7.103725 5.757288 6.927357 36 H 7.653995 6.268857 8.694863 7.498363 8.630577 37 H 6.517109 5.458915 7.590483 6.699538 7.673556 38 H 6.893231 5.304877 7.759303 6.383244 7.540511 39 H 8.694846 6.926431 9.576411 7.997101 9.269959 40 H 11.122613 10.213012 12.353201 11.537615 12.547790 41 H 11.112820 9.388758 12.037315 10.458725 11.743644 42 H 9.189169 8.637607 10.351377 9.863686 10.662772 43 H 2.908290 4.307747 4.241278 5.305488 5.281415 44 H 9.824032 8.502529 10.603593 9.386969 10.406293 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370131 3.318766 0.000000 34 H 9.909973 2.561309 1.772637 0.000000 35 H 8.162806 3.051400 4.246007 4.686546 0.000000 36 H 9.899761 2.502486 4.719849 4.512907 1.770738 37 H 8.970883 2.478189 4.894800 4.821658 1.768292 38 H 8.713367 4.021779 2.544921 3.482242 3.454397 39 H 10.416461 4.278498 4.487971 4.651809 3.448743 40 H 13.901055 4.516154 6.118425 4.701617 6.456063 41 H 12.881615 5.766061 6.551629 6.204165 5.486910 42 H 11.964022 4.685923 3.630335 2.540554 6.708128 43 H 6.614329 5.154682 4.596264 5.166215 5.904582 44 H 11.432360 6.842598 4.767221 5.174695 7.102937 45 H 4.570286 6.834523 5.859002 6.894123 6.664565 46 H 4.584599 5.546141 4.578369 5.999174 3.685739 47 H 2.667720 8.937571 7.673787 8.976750 8.131232 48 H 2.667347 8.015248 6.766811 8.330693 5.952921 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061706 4.609045 2.381088 0.000000 40 H 4.977729 6.181756 5.966490 4.938706 0.000000 41 H 4.436611 6.201639 4.705818 2.493313 4.286128 42 H 6.206948 6.988944 4.556935 5.337550 4.233848 43 H 6.830304 5.665771 6.565509 8.234414 9.341154 44 H 7.102119 8.264602 3.738351 4.569103 6.585328 45 H 7.989533 6.769630 7.381975 9.192505 11.158740 46 H 5.410884 4.803185 4.449721 5.924751 9.460687 47 H 9.690123 8.521473 8.767005 10.624906 13.251732 48 H 7.718273 7.075737 6.508734 7.981324 11.877486 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392872 7.468868 0.000000 44 H 5.468299 4.156283 9.291931 0.000000 45 H 11.550391 9.158392 2.244359 10.207868 0.000000 46 H 8.378429 8.120502 4.776498 7.796916 4.282069 47 H 13.082083 11.137517 4.688859 11.499866 2.448300 48 H 10.402224 10.322505 6.323703 9.440391 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065411134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667249112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000646 -0.000003270 -0.000002013 2 9 0.000000401 -0.000003335 -0.000000796 3 9 0.000000153 0.000000011 -0.000000510 4 8 -0.000000184 0.000001354 0.000000646 5 7 -0.000000380 -0.000001819 0.000002959 6 7 0.000000355 0.000000168 -0.000001403 7 7 -0.000000881 -0.000000199 0.000003912 8 7 -0.000000888 -0.000002180 0.000004924 9 7 -0.000000373 0.000004838 0.000000350 10 6 0.000000047 -0.000000300 0.000000007 11 6 0.000000423 -0.000000582 -0.000001849 12 6 -0.000000185 -0.000001801 0.000001332 13 6 0.000000056 -0.000000210 -0.000000111 14 6 0.000000613 0.000001004 -0.000003099 15 6 0.000000439 -0.000001070 -0.000001712 16 6 0.000000151 -0.000001760 -0.000000529 17 6 -0.000000164 0.000001401 0.000000099 18 6 0.000000298 -0.000000681 -0.000001354 19 6 0.000000281 -0.000001695 -0.000000704 20 6 -0.000000132 0.000001492 0.000000047 21 6 -0.000000661 -0.000002795 0.000003672 22 6 0.000000540 -0.000002471 -0.000001677 23 6 0.000000075 -0.000000052 -0.000000422 24 6 0.000000156 0.000000497 -0.000000985 25 6 -0.000001195 -0.000000469 0.000005311 26 6 0.000000270 -0.000000197 -0.000001046 27 6 -0.000000026 0.000002340 -0.000000584 28 6 0.000000113 0.000000924 -0.000000754 29 6 -0.000000126 0.000003458 -0.000000203 30 6 -0.000000093 0.000002748 -0.000000261 31 6 -0.000000407 0.000003852 0.000000151 32 1 0.000000633 -0.000001809 -0.000002372 33 1 -0.000000246 -0.000001625 0.000001649 34 1 0.000000043 -0.000003182 0.000000799 35 1 0.000000423 0.000002205 -0.000002593 36 1 0.000000597 0.000001337 -0.000003183 37 1 0.000000912 0.000000725 -0.000004419 38 1 -0.000000514 0.000001439 0.000001907 39 1 -0.000000271 0.000002597 0.000000470 40 1 0.000000416 -0.000002916 -0.000001017 41 1 -0.000000231 0.000002760 0.000000245 42 1 -0.000000390 -0.000004229 0.000003121 43 1 0.000000589 -0.000003404 -0.000001693 44 1 -0.000001361 0.000000403 0.000006225 45 1 0.000000397 -0.000001613 -0.000001339 46 1 -0.000000082 0.000002870 -0.000000549 47 1 0.000000111 0.000000358 -0.000000733 48 1 -0.000000348 0.000004878 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000022 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 59 DE= 2.73D-11 DEPred=-8.36D-12 R=-3.26D+00 Trust test=-3.26D+00 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00243 0.00344 0.00361 0.00628 Eigenvalues --- 0.00824 0.00995 0.01278 0.01434 0.01610 Eigenvalues --- 0.01711 0.01869 0.01933 0.02116 0.02123 Eigenvalues --- 0.02180 0.02188 0.02206 0.02225 0.02234 Eigenvalues --- 0.02237 0.02244 0.02257 0.02279 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02498 Eigenvalues --- 0.02539 0.02608 0.03158 0.03272 0.04032 Eigenvalues --- 0.04927 0.05090 0.05160 0.05340 0.05590 Eigenvalues --- 0.05672 0.05746 0.06032 0.06382 0.06490 Eigenvalues --- 0.07538 0.08238 0.08646 0.09363 0.12516 Eigenvalues --- 0.14755 0.15264 0.15579 0.15963 0.15985 Eigenvalues --- 0.15993 0.16001 0.16002 0.16003 0.16009 Eigenvalues --- 0.16024 0.16052 0.16075 0.16538 0.17156 Eigenvalues --- 0.17972 0.19760 0.20515 0.21894 0.22178 Eigenvalues --- 0.22634 0.22854 0.23110 0.23952 0.24085 Eigenvalues --- 0.24281 0.24468 0.24745 0.24981 0.25078 Eigenvalues --- 0.25267 0.25893 0.26409 0.26984 0.27824 Eigenvalues --- 0.28496 0.29480 0.29754 0.30198 0.31903 Eigenvalues --- 0.32960 0.33226 0.34193 0.34657 0.34973 Eigenvalues --- 0.34999 0.35048 0.35331 0.35387 0.35836 Eigenvalues --- 0.35934 0.35944 0.35980 0.36025 0.36060 Eigenvalues --- 0.36148 0.36312 0.36463 0.36525 0.36834 Eigenvalues --- 0.37526 0.41435 0.42032 0.42411 0.42978 Eigenvalues --- 0.43532 0.44925 0.45458 0.46330 0.46886 Eigenvalues --- 0.47155 0.47416 0.47995 0.48172 0.48326 Eigenvalues --- 0.48554 0.49705 0.50000 0.51570 0.52517 Eigenvalues --- 0.53546 0.53773 0.55847 0.57412 0.61339 Eigenvalues --- 0.65793 0.66672 1.28518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-5.16579707D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.40496568D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27492 0.00000 0.00000 0.00001 0.00001 -2.27491 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18638 0.00000 0.00000 0.00001 0.00001 -0.18637 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07002 0.00000 0.00000 0.00002 0.00002 -3.07000 D90 0.07127 0.00000 0.00000 0.00002 0.00002 0.07129 D91 0.07356 0.00000 0.00000 0.00003 0.00003 0.07359 D92 -3.06833 0.00000 0.00000 0.00003 0.00003 -3.06830 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.549087D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564445 2.599783 2 9 0 -3.557543 -0.955179 1.729974 3 9 0 -6.923256 -0.957181 -1.512635 4 8 0 -0.782793 0.322999 -1.210291 5 7 0 -2.190464 1.985944 0.815524 6 7 0 1.565185 -1.041345 0.233713 7 7 0 -1.982627 2.729244 -0.292340 8 7 0 -3.806278 3.454644 0.810975 9 7 0 8.666988 0.761074 -1.745551 10 6 0 -1.503975 -0.181577 -0.113332 11 6 0 -0.863022 -1.542988 0.272757 12 6 0 -1.380910 0.814006 1.059668 13 6 0 -2.968597 -0.394088 -0.487066 14 6 0 -0.774507 -2.470728 -0.935627 15 6 0 0.493434 -1.360971 0.887053 16 6 0 -3.929607 -0.773097 0.443012 17 6 0 -3.407207 -0.213357 -1.795956 18 6 0 2.658347 -0.932589 1.061964 19 6 0 -5.260548 -0.969027 0.133880 20 6 0 -4.733950 -0.399461 -2.159450 21 6 0 -3.286262 2.421636 1.449527 22 6 0 2.399022 -1.179772 2.382817 23 6 0 -5.637145 -0.774503 -1.182853 24 6 0 3.955747 -0.572924 0.480575 25 6 0 -2.976668 3.597025 -0.247173 26 6 0 5.120967 -0.528759 1.253745 27 6 0 4.036965 -0.265395 -0.881502 28 6 0 6.333026 -0.185335 0.687625 29 6 0 5.244326 0.078652 -1.459319 30 6 0 6.401063 0.120862 -0.675767 31 6 0 7.651075 0.474222 -1.265731 32 1 0 -1.516357 -1.984671 1.025805 33 1 0 -0.338579 1.115782 1.145166 34 1 0 -1.705193 0.377048 1.998912 35 1 0 -0.101487 -2.047706 -1.677010 36 1 0 -1.756174 -2.607098 -1.386146 37 1 0 -0.393842 -3.444401 -0.632679 38 1 0 -1.026776 1.259123 -1.300741 39 1 0 -2.679452 0.074499 -2.539660 40 1 0 -5.971761 -1.258694 0.891683 41 1 0 -5.066921 -0.258385 -3.176676 42 1 0 -3.653699 1.968002 2.354725 43 1 0 3.073734 -1.158497 3.221085 44 1 0 -3.098671 4.356351 -1.001228 45 1 0 5.086052 -0.768934 2.306765 46 1 0 3.137206 -0.299631 -1.477130 47 1 0 7.227851 -0.154881 1.291971 48 1 0 5.298171 0.315317 -2.512059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433323 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518682 4.240063 6.279773 0.000000 5 N 4.941238 3.369767 6.040002 2.975038 0.000000 6 N 2.557699 5.337468 8.666628 3.075644 4.858795 7 N 5.852300 4.488328 6.284000 2.841170 1.350205 8 N 7.008622 4.511427 5.880384 4.799393 2.183564 9 N 9.328493 12.824350 15.686375 9.475061 11.222463 10 C 3.786674 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543409 2.883931 6.361717 2.398238 1.445137 13 C 4.970098 2.361557 4.124099 2.411432 2.822549 14 C 3.954057 4.140966 6.358527 2.807209 4.993334 15 C 1.743271 4.157595 7.805692 2.977140 4.290719 16 C 5.210165 1.351983 3.580555 3.719849 3.282635 17 C 6.197014 3.606257 3.605016 2.741939 3.624531 18 C 2.533473 6.251722 9.921506 4.310579 5.664762 19 C 6.520915 2.334081 2.340032 4.850404 4.315311 20 C 7.351538 4.101266 2.349995 4.127286 4.583662 21 C 5.785913 3.399284 5.780877 4.212632 1.338865 22 C 1.710317 5.996441 10.105887 5.029184 5.791506 23 C 7.462301 3.583567 1.340227 4.976946 4.846977 24 C 3.971408 7.626050 11.066763 5.110330 6.666026 25 C 6.972049 4.996908 6.157738 4.057083 2.083992 26 C 4.692397 8.702020 12.365262 6.453786 7.744210 27 C 4.963130 8.060531 11.000152 4.866660 6.835883 28 C 6.063433 9.975093 13.459788 7.382098 8.796629 29 C 6.277311 9.418773 12.211709 6.037209 8.005547 30 C 6.748423 10.301422 13.394029 7.206551 8.917221 31 C 8.171207 11.689762 14.646535 8.435406 10.172159 32 H 2.788452 2.392100 6.060855 3.295995 4.032918 33 H 3.236878 3.872029 7.397233 2.524680 2.072516 34 H 3.184692 2.297467 6.429565 3.339570 2.055345 35 H 4.386791 4.974483 6.910340 2.510428 5.181398 36 H 4.820704 3.960299 5.425584 3.092550 5.111947 37 H 3.909463 4.667692 7.042289 3.831217 5.900321 38 H 5.131459 4.526936 6.302807 0.971615 2.522105 39 H 6.390508 4.478958 4.486537 2.329439 3.892299 40 H 6.938943 2.573578 2.603267 5.817683 4.983140 41 H 8.298889 5.180633 2.589078 4.749571 5.408205 42 H 5.648170 2.990744 5.848348 4.863895 2.123798 43 H 2.442510 6.799895 11.062931 6.058443 6.586806 44 H 7.925279 5.990191 6.566781 4.655633 3.121579 45 H 4.421379 8.664819 12.603441 6.928589 7.922174 46 H 4.892387 7.452176 10.081990 3.978098 6.234115 47 H 6.760359 10.823911 14.448644 8.405957 9.670305 48 H 7.097904 9.901145 12.328073 6.218745 8.363221 6 7 8 9 10 6 N 0.000000 7 N 5.203945 0.000000 8 N 7.028497 2.251491 0.000000 9 N 7.589585 10.927022 13.014357 0.000000 10 C 3.206149 2.955338 4.401936 10.344140 0.000000 11 C 2.479790 4.452507 5.824840 10.010163 1.553489 12 C 3.578269 2.420356 3.594054 10.432273 1.543457 13 C 4.636124 3.281044 4.147210 11.760315 1.526419 14 C 2.980713 5.377088 6.881299 10.012110 2.539391 15 C 1.295247 4.924602 6.456273 8.845375 2.526140 16 C 5.505316 4.074047 4.245515 12.877022 2.557949 17 C 5.434134 3.598498 4.517697 12.113556 2.540576 18 C 1.375802 6.064800 7.816788 6.845028 4.389791 19 C 6.826847 4.960205 4.705553 14.159865 3.846171 20 C 6.768926 4.565597 4.953598 13.457463 3.829727 21 C 6.083336 2.197314 1.321087 12.483836 3.520766 22 C 2.309349 6.452574 7.902800 7.752271 4.739255 23 C 7.345163 5.140501 5.021265 14.397321 4.310281 24 C 2.448498 6.838567 8.750971 5.378753 5.505855 25 C 6.509544 1.320303 1.352110 12.077354 4.057655 26 C 3.734540 7.966556 9.785665 4.820136 6.773426 27 C 2.820550 6.749108 8.844186 4.820511 5.594563 28 C 4.865294 8.865956 10.773585 3.501916 7.877825 29 C 4.202003 7.785649 9.922952 3.501749 6.886143 30 C 5.056046 8.788455 10.840402 2.586257 7.930790 31 C 6.448514 9.941872 12.019424 1.159565 9.250570 32 H 3.318611 4.916900 5.905593 10.905047 2.132823 33 H 3.017990 2.715249 4.196057 9.464793 2.150606 34 H 3.977831 3.295395 3.911182 11.034066 2.194111 35 H 2.727896 5.317447 7.084589 9.207610 2.809715 36 H 4.013347 5.451994 6.765721 10.959748 2.750784 37 H 3.219177 6.383882 7.831071 10.051027 3.485418 38 H 3.790114 2.022814 4.123746 9.716737 1.926986 39 H 5.191691 3.547348 4.890999 11.394898 2.708208 40 H 7.568733 5.763570 5.187618 15.010910 4.704396 41 H 7.498574 5.172831 5.592599 13.845854 4.699421 42 H 6.386831 3.221634 2.148615 13.041022 3.915777 43 H 3.348707 7.281859 8.626950 7.722482 5.747011 44 H 7.239596 2.096557 2.144263 12.325208 4.891237 45 H 4.094906 8.304145 9.957385 5.620080 7.044879 46 H 2.438929 6.065517 8.218392 5.636988 4.838847 47 H 5.828509 9.780651 11.619467 3.483766 8.844229 48 H 4.828559 7.985250 10.187684 3.483555 7.229799 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876368 3.848211 2.482215 0.000000 16 C 3.166333 3.065129 1.390048 3.838912 4.483978 17 C 3.538414 3.649102 1.392205 3.573093 4.871402 18 C 3.659982 4.400704 5.861056 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850104 5.816287 20 C 4.712470 4.803967 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432143 5.994422 5.376858 22 C 3.901949 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155923 6.497111 24 C 4.919831 5.544262 6.993915 5.289857 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641920 8.275845 6.581885 4.716047 27 C 5.193691 5.855478 7.017837 5.293080 4.109098 28 C 7.334742 7.787291 9.377828 7.640353 5.960094 29 C 6.552061 7.125995 8.283771 6.557434 5.490806 30 C 7.512325 8.003206 9.385697 7.633654 6.287950 31 C 8.884026 9.332722 10.683525 8.931525 7.696378 32 H 1.090418 2.802158 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625486 34 H 2.715769 1.085482 2.893255 4.193748 3.015113 35 H 2.153199 4.161217 3.517206 1.086993 2.720285 36 H 2.163796 4.222178 2.678755 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736626 39 H 3.718249 3.897210 2.125164 3.560887 4.885708 40 H 5.153941 5.039862 3.415770 5.640880 6.466005 41 H 5.587626 5.716931 3.413998 5.323680 6.974749 42 H 4.944646 2.859099 3.758272 6.230448 5.516778 43 H 4.933408 5.329761 7.130531 5.814565 3.485205 44 H 6.436099 4.443669 4.779953 7.212145 7.011176 45 H 6.334652 6.773666 8.533661 6.910525 4.843370 46 H 4.539809 5.299897 6.186273 4.506483 3.702072 47 H 8.272114 8.666227 10.353248 8.623403 6.853538 48 H 7.012047 7.590524 8.540685 6.864737 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618887 6.743586 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410760 4.182222 6.836622 4.138277 4.804073 22 C 6.631724 7.218614 1.368576 7.985683 8.492371 23 C 2.357779 2.379790 8.595311 1.383275 1.382085 24 C 7.887983 7.715243 1.466499 9.231316 9.083538 25 C 4.525750 4.135590 7.347423 5.119584 4.766209 26 C 9.090098 9.062555 2.502870 10.451019 10.430053 27 C 8.091871 7.500309 2.474429 9.379225 8.864541 28 C 10.282360 10.051920 3.768525 11.633218 11.429332 29 C 9.407730 8.663003 3.750569 10.676530 10.014229 30 C 10.429457 9.877687 4.258802 11.740382 11.245469 31 C 11.772332 11.092317 5.685474 13.067207 12.447928 32 H 2.762487 3.830822 4.305385 3.980707 4.797046 33 H 4.117811 4.453458 3.631020 5.440120 5.704011 34 H 2.948165 4.200768 4.651182 4.234479 5.202722 35 H 4.557809 3.782429 4.045015 5.573041 4.940565 36 H 3.381300 2.936639 5.318385 4.156248 3.786662 37 H 4.560110 4.568722 4.300799 5.513612 5.517176 38 H 3.949306 2.842515 4.895519 4.994759 4.151075 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637945 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353266 4.695449 7.065874 4.017494 5.210528 43 H 7.544071 8.250248 2.210291 8.889713 9.512425 44 H 5.393285 4.648550 8.085350 5.858484 5.160753 45 H 9.206286 9.448621 2.733142 10.574195 10.794259 46 H 7.338321 6.552742 2.660253 8.577046 7.901305 47 H 11.206774 11.074438 4.640916 12.568378 12.452181 48 H 9.750332 8.750766 4.615147 10.960707 10.063732 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761448 8.801035 0.000000 24 C 7.896388 2.531834 9.738131 0.000000 25 C 2.087146 7.657198 5.202297 8.122590 0.000000 26 C 8.912051 3.017881 11.033330 1.399100 9.211218 27 C 8.141467 3.764933 9.692183 1.398722 8.031918 28 C 9.995373 4.397609 12.129748 2.417550 10.092100 29 C 9.312459 4.943824 10.918366 2.418300 9.024023 30 C 10.181095 5.202203 12.082105 2.792497 10.010456 31 C 11.436362 6.605427 13.347021 4.219188 11.123770 32 H 4.767352 4.221319 4.829448 5.677520 5.908325 33 H 3.238321 3.780980 6.088321 4.662043 3.880037 34 H 2.642336 4.406319 5.187479 5.937511 4.126717 35 H 6.316094 4.846446 5.701644 4.826105 6.494157 36 H 5.972469 5.788609 4.296704 6.344175 6.424796 37 H 6.863823 4.692744 5.909591 5.329506 7.510079 38 H 3.744421 5.590429 5.040340 5.599555 3.221470 39 H 4.668071 7.182957 3.362987 7.318937 4.213315 40 H 4.589981 8.502923 2.156410 9.959653 5.817695 41 H 5.635159 9.353994 2.137023 9.740788 5.274024 42 H 1.077115 6.822368 4.895901 8.238472 3.143558 43 H 7.510347 1.076282 9.768394 2.937898 8.441041 44 H 3.128021 8.504413 5.727347 8.732600 1.077061 45 H 9.000568 2.719320 11.276720 2.156613 9.517964 46 H 7.565154 4.027252 8.792118 2.139464 7.353650 47 H 10.826349 5.055486 13.115518 3.397027 10.980800 48 H 9.686239 5.882191 11.069582 3.398077 9.185438 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492662 8.367447 33 H 5.702889 5.016016 6.812676 6.247224 7.051839 34 H 6.926198 6.456152 8.163866 7.768154 8.539961 35 H 6.178231 4.575615 7.103722 5.757300 6.927361 36 H 7.653992 6.268868 8.694862 7.498374 8.630581 37 H 6.517106 5.458942 7.590485 6.699565 7.673571 38 H 6.893233 5.304846 7.759300 6.383211 7.540493 39 H 8.694848 6.926419 9.576410 7.997088 9.269952 40 H 11.122612 10.213003 12.353198 11.537604 12.547783 41 H 11.112821 9.388749 12.037314 10.458715 11.743638 42 H 9.189164 8.637566 10.351365 9.863641 10.662741 43 H 2.908292 4.307745 4.241279 5.305487 5.281415 44 H 9.824034 8.502480 10.603585 9.386914 10.406259 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370101 3.318768 0.000000 34 H 9.909949 2.561311 1.772637 0.000000 35 H 8.162811 3.051400 4.246003 4.686545 0.000000 36 H 9.899766 2.502486 4.719847 4.512909 1.770738 37 H 8.970900 2.478189 4.894799 4.821658 1.768292 38 H 8.713346 4.021779 2.544921 3.482242 3.454397 39 H 10.416451 4.278494 4.487973 4.651812 3.448742 40 H 13.901046 4.516154 6.118425 4.701618 6.456070 41 H 12.881608 5.766057 6.551631 6.204168 5.486912 42 H 11.963987 4.685924 3.630335 2.540554 6.708130 43 H 6.614329 5.154683 4.596267 5.166212 5.904579 44 H 11.432319 6.842597 4.767221 5.174695 7.102938 45 H 4.570286 6.834521 5.859017 6.894132 6.664554 46 H 4.584599 5.546142 4.578309 5.999133 3.685763 47 H 2.667719 8.937570 7.673787 8.976747 8.131225 48 H 2.667347 8.015250 6.766756 8.330653 5.952940 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935350 4.792708 0.000000 39 H 3.061699 4.609040 2.381091 0.000000 40 H 4.977737 6.181761 5.966489 4.938706 0.000000 41 H 4.436608 6.201635 4.705819 2.493313 4.286128 42 H 6.206953 6.988945 4.556935 5.337557 4.233848 43 H 6.830303 5.665768 6.565515 8.234417 9.341152 44 H 7.102118 8.264602 3.738352 4.569110 6.585323 45 H 7.989524 6.769615 7.381990 9.192511 11.158743 46 H 5.410901 4.803226 4.449671 5.924732 9.460674 47 H 9.690118 8.521469 8.767008 10.624908 13.251732 48 H 7.718289 7.075773 6.508688 7.981305 11.877472 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392873 7.468864 0.000000 44 H 5.468306 4.156283 9.291935 0.000000 45 H 11.550395 9.158404 2.244363 10.207891 0.000000 46 H 8.378415 8.120447 4.776496 7.796846 4.282069 47 H 13.082084 11.137514 4.688862 11.499871 2.448300 48 H 10.402210 10.322448 6.323701 9.440313 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900738 0.0620333 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4070999522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3672837487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2314 2228. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3317 2914. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000608 -0.000003258 -0.000002001 2 9 0.000000397 -0.000003342 -0.000000859 3 9 0.000000095 0.000000007 -0.000000534 4 8 -0.000000255 0.000001375 0.000000617 5 7 -0.000000774 -0.000001668 0.000003117 6 7 0.000000193 0.000000095 -0.000001316 7 7 -0.000000680 -0.000000125 0.000003827 8 7 -0.000000920 -0.000002321 0.000005275 9 7 -0.000000356 0.000004832 0.000000354 10 6 0.000000013 -0.000000301 0.000000021 11 6 0.000000447 -0.000000647 -0.000001806 12 6 -0.000000103 -0.000001871 0.000001338 13 6 0.000000022 -0.000000206 -0.000000142 14 6 0.000000602 0.000001016 -0.000003098 15 6 0.000000553 -0.000000972 -0.000001813 16 6 0.000000289 -0.000001722 -0.000000528 17 6 -0.000000098 0.000001416 0.000000186 18 6 0.000000282 -0.000000637 -0.000001476 19 6 0.000000278 -0.000001714 -0.000000665 20 6 -0.000000084 0.000001513 0.000000002 21 6 -0.000000633 -0.000002887 0.000003620 22 6 0.000000520 -0.000002499 -0.000001569 23 6 0.000000077 -0.000000070 -0.000000396 24 6 0.000000226 0.000000508 -0.000001004 25 6 -0.000001106 -0.000000572 0.000005129 26 6 0.000000249 -0.000000178 -0.000000998 27 6 0.000000011 0.000002333 -0.000000650 28 6 0.000000076 0.000000935 -0.000000718 29 6 -0.000000122 0.000003430 -0.000000168 30 6 -0.000000056 0.000002785 -0.000000408 31 6 -0.000000486 0.000003826 0.000000169 32 1 0.000000650 -0.000001808 -0.000002387 33 1 -0.000000239 -0.000001626 0.000001656 34 1 0.000000026 -0.000003149 0.000000766 35 1 0.000000403 0.000002191 -0.000002583 36 1 0.000000612 0.000001329 -0.000003183 37 1 0.000000906 0.000000730 -0.000004430 38 1 -0.000000525 0.000001431 0.000001905 39 1 -0.000000274 0.000002619 0.000000476 40 1 0.000000415 -0.000002930 -0.000001007 41 1 -0.000000246 0.000002768 0.000000235 42 1 -0.000000355 -0.000004148 0.000002982 43 1 0.000000620 -0.000003407 -0.000001650 44 1 -0.000001371 0.000000448 0.000006198 45 1 0.000000401 -0.000001588 -0.000001342 46 1 -0.000000061 0.000002846 -0.000000538 47 1 0.000000130 0.000000379 -0.000000696 48 1 -0.000000353 0.000004834 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000047 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 60 DE= 4.09D-12 DEPred=-2.55D-12 R=-1.61D+00 Trust test=-1.61D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00209 0.00331 0.00368 0.00624 Eigenvalues --- 0.00827 0.00994 0.01284 0.01432 0.01610 Eigenvalues --- 0.01713 0.01870 0.01928 0.02116 0.02123 Eigenvalues --- 0.02180 0.02189 0.02207 0.02225 0.02235 Eigenvalues --- 0.02237 0.02245 0.02257 0.02279 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02499 Eigenvalues --- 0.02540 0.02611 0.03160 0.03277 0.04049 Eigenvalues --- 0.04931 0.05112 0.05170 0.05343 0.05589 Eigenvalues --- 0.05673 0.05747 0.06014 0.06416 0.06509 Eigenvalues --- 0.07535 0.08253 0.08611 0.09381 0.12494 Eigenvalues --- 0.14853 0.15239 0.15574 0.15960 0.15985 Eigenvalues --- 0.15994 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16024 0.16054 0.16077 0.16502 0.17150 Eigenvalues --- 0.18039 0.19797 0.20597 0.21907 0.22170 Eigenvalues --- 0.22770 0.22878 0.23086 0.24016 0.24068 Eigenvalues --- 0.24257 0.24532 0.24748 0.24980 0.25079 Eigenvalues --- 0.25266 0.25884 0.26434 0.27090 0.27902 Eigenvalues --- 0.28549 0.29470 0.29870 0.30243 0.32119 Eigenvalues --- 0.32976 0.33236 0.34221 0.34650 0.34971 Eigenvalues --- 0.34998 0.35049 0.35336 0.35387 0.35821 Eigenvalues --- 0.35933 0.35946 0.35983 0.36026 0.36059 Eigenvalues --- 0.36145 0.36334 0.36473 0.36530 0.36845 Eigenvalues --- 0.37562 0.41467 0.42103 0.42438 0.42985 Eigenvalues --- 0.43537 0.44972 0.45587 0.46322 0.46806 Eigenvalues --- 0.47086 0.47412 0.47910 0.48175 0.48322 Eigenvalues --- 0.48553 0.49571 0.50055 0.51580 0.52615 Eigenvalues --- 0.53533 0.53775 0.55840 0.57418 0.61561 Eigenvalues --- 0.65796 0.66603 1.28561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.77794902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16947 0.83053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 0.00000 -0.00000 1.79042 A8 1.79168 0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 0.00000 1.89701 A11 1.92943 -0.00000 -0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 0.00000 1.91708 A31 1.93001 0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 0.00000 2.12231 A53 2.09405 0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 -0.00000 0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 0.00000 -0.00000 0.00000 -0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 0.00000 -0.00000 3.14182 A85 3.14201 0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 -0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 -0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 -0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 0.00000 -0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 0.00000 -0.00000 -1.04232 D58 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D59 1.04740 0.00000 -0.00000 0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 0.00000 -0.00000 1.07045 D62 -1.02361 -0.00000 -0.00000 0.00000 -0.00000 -1.02362 D63 1.84483 -0.00000 -0.00001 0.00000 -0.00001 1.84483 D64 -1.29073 -0.00000 -0.00001 0.00000 -0.00001 -1.29073 D65 -2.27491 -0.00000 -0.00001 0.00000 -0.00001 -2.27492 D66 0.87271 -0.00000 -0.00001 0.00000 -0.00001 0.87271 D67 -0.18637 -0.00000 -0.00001 0.00000 -0.00001 -0.18638 D68 2.96125 -0.00000 -0.00001 0.00000 -0.00001 2.96125 D69 0.00562 -0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 -0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00755 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 -0.00000 0.00000 -0.00000 3.13577 D78 -0.00300 0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13991 D88 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07000 -0.00000 -0.00002 -0.00000 -0.00002 -3.07002 D90 0.07129 -0.00000 -0.00002 -0.00000 -0.00002 0.07127 D91 0.07359 -0.00000 -0.00002 -0.00000 -0.00002 0.07356 D92 -3.06830 -0.00000 -0.00002 -0.00000 -0.00002 -3.06833 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 -0.00000 -0.00000 0.00740 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.654123D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564437 2.599780 2 9 0 -3.557543 -0.955190 1.729971 3 9 0 -6.923255 -0.957182 -1.512641 4 8 0 -0.782795 0.323009 -1.210288 5 7 0 -2.190471 1.985943 0.815533 6 7 0 1.565187 -1.041343 0.233710 7 7 0 -1.982635 2.729247 -0.292329 8 7 0 -3.806287 3.454640 0.810989 9 7 0 8.666997 0.761052 -1.745553 10 6 0 -1.503977 -0.181573 -0.113331 11 6 0 -0.863020 -1.542984 0.272753 12 6 0 -1.380915 0.814006 1.059673 13 6 0 -2.968598 -0.394085 -0.487067 14 6 0 -0.774504 -2.470719 -0.935634 15 6 0 0.493435 -1.360967 0.887049 16 6 0 -3.929607 -0.773102 0.443009 17 6 0 -3.407208 -0.213349 -1.795956 18 6 0 2.658348 -0.932584 1.061962 19 6 0 -5.260548 -0.969033 0.133876 20 6 0 -4.733950 -0.399454 -2.159452 21 6 0 -3.286270 2.421630 1.449538 22 6 0 2.399022 -1.179765 2.382814 23 6 0 -5.637144 -0.774503 -1.182856 24 6 0 3.955750 -0.572924 0.480572 25 6 0 -2.976677 3.597026 -0.247159 26 6 0 5.120964 -0.528732 1.253750 27 6 0 4.036975 -0.265426 -0.881511 28 6 0 6.333024 -0.185313 0.687630 29 6 0 5.244338 0.078614 -1.459328 30 6 0 6.401069 0.120852 -0.675769 31 6 0 7.651083 0.474205 -1.265733 32 1 0 -1.516355 -1.984671 1.025800 33 1 0 -0.338584 1.115784 1.145174 34 1 0 -1.705198 0.377043 1.998915 35 1 0 -0.101485 -2.047693 -1.677016 36 1 0 -1.756171 -2.607090 -1.386154 37 1 0 -0.393837 -3.444393 -0.632690 38 1 0 -1.026780 1.259133 -1.300734 39 1 0 -2.679453 0.074513 -2.539658 40 1 0 -5.971760 -1.258706 0.891676 41 1 0 -5.066921 -0.258373 -3.176677 42 1 0 -3.653706 1.967993 2.354733 43 1 0 3.073733 -1.158490 3.221083 44 1 0 -3.098682 4.356354 -1.001211 45 1 0 5.086043 -0.768879 2.306776 46 1 0 3.137221 -0.299683 -1.477145 47 1 0 7.227845 -0.154837 1.291981 48 1 0 5.298189 0.315255 -2.512073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518678 4.240064 6.279773 0.000000 5 N 4.941231 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666630 3.075647 4.858801 7 N 5.852293 4.488330 6.283998 2.841170 1.350205 8 N 7.008614 4.511430 5.880383 4.799393 2.183564 9 N 9.328493 12.824357 15.686381 9.475071 11.222484 10 C 3.786670 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384906 3.809208 12 C 3.543403 2.883932 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822549 14 C 3.954060 4.140964 6.358527 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290720 16 C 5.210163 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921507 4.310580 5.664766 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127287 4.583660 21 C 5.785906 3.399286 5.780877 4.212632 1.338865 22 C 1.710317 5.996441 10.105887 5.029182 5.791504 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066765 5.110333 6.666035 25 C 6.972042 4.996911 6.157737 4.057083 2.083992 26 C 4.692397 8.702019 12.365261 6.453783 7.744205 27 C 4.963131 8.060541 11.000159 4.866676 6.835913 28 C 6.063433 9.975094 13.459788 7.382097 8.796629 29 C 6.277311 9.418783 12.211717 6.037225 8.005578 30 C 6.748423 10.301427 13.394033 7.206559 8.917237 31 C 8.171207 11.689769 14.646540 8.435415 10.172178 32 H 2.788452 2.392099 6.060857 3.295995 4.032917 33 H 3.236869 3.872030 7.397232 2.524681 2.072516 34 H 3.184687 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974481 6.910338 2.510428 5.181398 36 H 4.820706 3.960296 5.425583 3.092551 5.111946 37 H 3.909468 4.667690 7.042289 3.831217 5.900321 38 H 5.131453 4.526937 6.302807 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938942 2.573578 2.603267 5.817683 4.983140 41 H 8.298888 5.180634 2.589078 4.749571 5.408203 42 H 5.648164 2.990748 5.848348 4.863895 2.123798 43 H 2.442509 6.799895 11.062931 6.058440 6.586803 44 H 7.925272 5.990193 6.566779 4.655633 3.121579 45 H 4.421378 8.664814 12.603437 6.928580 7.922153 46 H 4.892389 7.452190 10.082000 3.978125 6.234160 47 H 6.760358 10.823909 14.448643 8.405953 9.670296 48 H 7.097905 9.901159 12.328084 6.218767 8.363264 6 7 8 9 10 6 N 0.000000 7 N 5.203951 0.000000 8 N 7.028503 2.251491 0.000000 9 N 7.589586 10.927046 13.014382 0.000000 10 C 3.206152 2.955338 4.401936 10.344148 0.000000 11 C 2.479790 4.452507 5.824840 10.010164 1.553489 12 C 3.578275 2.420356 3.594054 10.432288 1.543457 13 C 4.636126 3.281044 4.147211 11.760323 1.526419 14 C 2.980711 5.377087 6.881299 10.012106 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074048 4.245517 12.877029 2.557949 17 C 5.434136 3.598496 4.517695 12.113564 2.540576 18 C 1.375802 6.064803 7.816792 6.845028 4.389792 19 C 6.826848 4.960205 4.705554 14.159872 3.846171 20 C 6.768927 4.565594 4.953596 13.457470 3.829727 21 C 6.083343 2.197314 1.321087 12.483858 3.520766 22 C 2.309349 6.452571 7.902797 7.752271 4.739254 23 C 7.345165 5.140500 5.021265 14.397327 4.310282 24 C 2.448498 6.838576 8.750981 5.378753 5.505859 25 C 6.509550 1.320303 1.352110 12.077379 4.057655 26 C 3.734541 7.966549 9.785658 4.820136 6.773423 27 C 2.820550 6.749142 8.844219 4.820511 5.594576 28 C 4.865295 8.865956 10.773584 3.501916 7.877825 29 C 4.202003 7.785684 9.922989 3.501749 6.886157 30 C 5.056046 8.788473 10.840421 2.586257 7.930798 31 C 6.448514 9.941894 12.019447 1.159565 9.250578 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.017997 2.715249 4.196057 9.464810 2.150606 34 H 3.977837 3.295395 3.911182 11.034080 2.194111 35 H 2.727895 5.317447 7.084589 9.207607 2.809715 36 H 4.013346 5.451993 6.765721 10.959744 2.750784 37 H 3.219172 6.383882 7.831071 10.051017 3.485418 38 H 3.790119 2.022814 4.123746 9.716752 1.926986 39 H 5.191693 3.547345 4.890996 11.394906 2.708208 40 H 7.568734 5.763571 5.187620 15.010916 4.704396 41 H 7.498575 5.172828 5.592596 13.845860 4.699421 42 H 6.386837 3.221634 2.148615 13.041043 3.915777 43 H 3.348707 7.281856 8.626946 7.722482 5.747009 44 H 7.239602 2.096557 2.144263 12.325236 4.891237 45 H 4.094907 8.304122 9.957361 5.620079 7.044871 46 H 2.438929 6.065569 8.218442 5.636988 4.838869 47 H 5.828510 9.780641 11.619456 3.483766 8.844226 48 H 4.828559 7.985300 10.187736 3.483556 7.229817 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876369 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538415 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803967 2.431742 4.633043 6.126274 21 C 4.793238 2.523257 3.432143 5.994422 5.376859 22 C 3.901949 4.473672 6.137169 4.769689 2.429281 23 C 5.049914 5.066339 2.783879 5.155923 6.497111 24 C 4.919832 5.544269 6.993918 5.289855 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641915 8.275843 6.581889 4.716048 27 C 5.193692 5.855502 7.017848 5.293069 4.109098 28 C 7.334742 7.787292 9.377828 7.640355 5.960095 29 C 6.552061 7.126019 8.283782 6.557425 5.490806 30 C 7.512326 8.003218 9.385703 7.633651 6.287951 31 C 8.884027 9.332736 10.683532 8.931521 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517205 1.086993 2.720285 36 H 2.163796 4.222178 2.678755 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718250 3.897209 2.125164 3.560889 4.885708 40 H 5.153940 5.039862 3.415770 5.640878 6.466006 41 H 5.587627 5.716930 3.413998 5.323682 6.974750 42 H 4.944647 2.859099 3.758273 6.230448 5.516779 43 H 4.933408 5.329758 7.130530 5.814566 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334654 6.773650 8.533655 6.910535 4.843371 46 H 4.539809 5.299934 6.186290 4.506465 3.702072 47 H 8.272115 8.666220 10.353246 8.623409 6.853539 48 H 7.012047 7.590557 8.540701 6.864722 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743587 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410762 4.182221 6.836626 4.138278 4.804071 22 C 6.631724 7.218613 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715246 1.466499 9.231318 9.083540 25 C 4.525751 4.135588 7.347427 5.119585 4.766207 26 C 9.090096 9.062554 2.502870 10.451018 10.430052 27 C 8.091880 7.500319 2.474429 9.379233 8.864549 28 C 10.282360 10.051920 3.768525 11.633218 11.429333 29 C 9.407740 8.663014 3.750569 10.676539 10.014238 30 C 10.429463 9.877693 4.258803 11.740387 11.245475 31 C 11.772338 11.092324 5.685474 13.067213 12.447934 32 H 2.762487 3.830824 4.305385 3.980707 4.797047 33 H 4.117811 4.453458 3.631025 5.440120 5.704011 34 H 2.948164 4.200767 4.651186 4.234478 5.202721 35 H 4.557807 3.782429 4.045015 5.573039 4.940564 36 H 3.381298 2.936640 5.318385 4.156246 3.786663 37 H 4.560109 4.568724 4.300797 5.513611 5.517177 38 H 3.949306 2.842514 4.895520 4.994759 4.151074 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353268 4.695448 7.065878 4.017495 5.210527 43 H 7.544070 8.250247 2.210291 8.889712 9.512424 44 H 5.393285 4.648548 8.085354 5.858485 5.160750 45 H 9.206280 9.448615 2.733142 10.574190 10.794255 46 H 7.338336 6.552758 2.660253 8.577058 7.901318 47 H 11.206772 11.074436 4.640916 12.568376 12.452180 48 H 9.750346 8.750781 4.615147 10.960719 10.063745 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761447 8.801035 0.000000 24 C 7.896397 2.531834 9.738133 0.000000 25 C 2.087146 7.657195 5.202296 8.122599 0.000000 26 C 8.912045 3.017880 11.033329 1.399100 9.211211 27 C 8.141497 3.764934 9.692191 1.398722 8.031953 28 C 9.995372 4.397609 12.129748 2.417550 10.092099 29 C 9.312491 4.943824 10.918375 2.418300 9.024061 30 C 10.181112 5.202204 12.082110 2.792497 10.010476 31 C 11.436382 6.605427 13.347027 4.219188 11.123794 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238321 3.780977 6.088320 4.662052 3.880037 34 H 2.642336 4.406319 5.187478 5.937518 4.126717 35 H 6.316094 4.846448 5.701643 4.826104 6.494157 36 H 5.972469 5.788610 4.296703 6.344173 6.424796 37 H 6.863823 4.692746 5.909592 5.329501 7.510079 38 H 3.744421 5.590426 5.040340 5.599561 3.221470 39 H 4.668069 7.182956 3.362987 7.318940 4.213311 40 H 4.589983 8.502923 2.156410 9.959656 5.817697 41 H 5.635157 9.353994 2.137022 9.740790 5.274021 42 H 1.077115 6.822366 4.895901 8.238480 3.143558 43 H 7.510344 1.076282 9.768394 2.937898 8.441037 44 H 3.128021 8.504410 5.727345 8.732609 1.077061 45 H 9.000546 2.719319 11.276716 2.156614 9.517939 46 H 7.565200 4.027253 8.792129 2.139464 7.353704 47 H 10.826339 5.055485 13.115516 3.397027 10.980788 48 H 9.686284 5.882191 11.069594 3.398077 9.185493 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702884 5.016046 6.812676 6.247253 7.051855 34 H 6.926195 6.456173 8.163867 7.768175 8.539973 35 H 6.178236 4.575605 7.103726 5.757291 6.927359 36 H 7.653996 6.268860 8.694864 7.498366 8.630579 37 H 6.517113 5.458923 7.590488 6.699546 7.673563 38 H 6.893228 5.304870 7.759299 6.383235 7.540505 39 H 8.694846 6.926429 9.576411 7.997099 9.269958 40 H 11.122611 10.213010 12.353199 11.537612 12.547787 41 H 11.112820 9.388757 12.037315 10.458724 11.743643 42 H 9.189159 8.637594 10.351364 9.863671 10.662757 43 H 2.908290 4.307747 4.241278 5.305488 5.281415 44 H 9.824026 8.502516 10.603584 9.386954 10.406280 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370118 3.318767 0.000000 34 H 9.909962 2.561310 1.772637 0.000000 35 H 8.162808 3.051400 4.246005 4.686545 0.000000 36 H 9.899763 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478189 4.894799 4.821658 1.768292 38 H 8.713360 4.021779 2.544921 3.482242 3.454397 39 H 10.416459 4.278496 4.487972 4.651811 3.448743 40 H 13.901052 4.516155 6.118425 4.701617 6.456068 41 H 12.881614 5.766059 6.551630 6.204166 5.486912 42 H 11.964006 4.685924 3.630334 2.540554 6.708130 43 H 6.614329 5.154682 4.596263 5.166211 5.904581 44 H 11.432344 6.842597 4.767222 5.174695 7.102938 45 H 4.570285 6.834523 5.858998 6.894118 6.664564 46 H 4.584599 5.546141 4.578354 5.999164 3.685743 47 H 2.667719 8.937571 7.673779 8.976743 8.131232 48 H 2.667347 8.015248 6.766795 8.330681 5.952925 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792708 0.000000 39 H 3.061702 4.609042 2.381089 0.000000 40 H 4.977734 6.181759 5.966490 4.938706 0.000000 41 H 4.436610 6.201637 4.705818 2.493313 4.286128 42 H 6.206953 6.988946 4.556936 5.337556 4.233850 43 H 6.830304 5.665771 6.565511 8.234415 9.341152 44 H 7.102118 8.264602 3.738352 4.569107 6.585325 45 H 7.989534 6.769632 7.381975 9.192506 11.158738 46 H 5.410886 4.803194 4.449711 5.924749 9.460685 47 H 9.690124 8.521477 8.767002 10.624906 13.251730 48 H 7.718276 7.075746 6.508723 7.981321 11.877483 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392872 7.468862 0.000000 44 H 5.468302 4.156283 9.291931 0.000000 45 H 11.550391 9.158383 2.244359 10.207865 0.000000 46 H 8.378427 8.120488 4.776498 7.796901 4.282069 47 H 13.082083 11.137505 4.688859 11.499858 2.448300 48 H 10.402223 10.322489 6.323702 9.440372 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900742 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067672664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669510647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3455. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000682 -0.000003237 -0.000002025 2 9 0.000000413 -0.000003345 -0.000000812 3 9 0.000000108 0.000000009 -0.000000529 4 8 -0.000000255 0.000001388 0.000000616 5 7 -0.000000491 -0.000001719 0.000002908 6 7 0.000000309 0.000000132 -0.000001426 7 7 -0.000000836 -0.000000170 0.000003968 8 7 -0.000000939 -0.000002127 0.000005059 9 7 -0.000000386 0.000004830 0.000000367 10 6 0.000000014 -0.000000274 0.000000035 11 6 0.000000451 -0.000000646 -0.000001861 12 6 -0.000000171 -0.000001814 0.000001340 13 6 0.000000074 -0.000000211 -0.000000129 14 6 0.000000594 0.000001017 -0.000003086 15 6 0.000000398 -0.000001048 -0.000001698 16 6 0.000000244 -0.000001724 -0.000000548 17 6 -0.000000141 0.000001403 0.000000134 18 6 0.000000368 -0.000000641 -0.000001280 19 6 0.000000233 -0.000001706 -0.000000708 20 6 -0.000000100 0.000001503 0.000000029 21 6 -0.000000642 -0.000002890 0.000003648 22 6 0.000000517 -0.000002498 -0.000001677 23 6 0.000000111 -0.000000060 -0.000000386 24 6 0.000000160 0.000000487 -0.000000970 25 6 -0.000001101 -0.000000619 0.000005217 26 6 0.000000259 -0.000000195 -0.000001031 27 6 -0.000000033 0.000002338 -0.000000591 28 6 0.000000085 0.000000912 -0.000000719 29 6 -0.000000141 0.000003468 -0.000000231 30 6 -0.000000088 0.000002749 -0.000000269 31 6 -0.000000344 0.000003873 0.000000097 32 1 0.000000633 -0.000001814 -0.000002374 33 1 -0.000000246 -0.000001634 0.000001646 34 1 0.000000035 -0.000003158 0.000000796 35 1 0.000000414 0.000002201 -0.000002590 36 1 0.000000598 0.000001332 -0.000003188 37 1 0.000000912 0.000000721 -0.000004422 38 1 -0.000000511 0.000001430 0.000001901 39 1 -0.000000271 0.000002606 0.000000472 40 1 0.000000421 -0.000002920 -0.000001007 41 1 -0.000000234 0.000002761 0.000000244 42 1 -0.000000396 -0.000004213 0.000003104 43 1 0.000000586 -0.000003415 -0.000001697 44 1 -0.000001376 0.000000433 0.000006214 45 1 0.000000397 -0.000001618 -0.000001348 46 1 -0.000000082 0.000002874 -0.000000555 47 1 0.000000120 0.000000353 -0.000000720 48 1 -0.000000353 0.000004875 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000014 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 61 DE= -1.73D-11 DEPred=-1.65D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00094 0.00242 0.00345 0.00355 0.00633 Eigenvalues --- 0.00825 0.00995 0.01274 0.01439 0.01610 Eigenvalues --- 0.01716 0.01870 0.01932 0.02116 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02226 0.02234 Eigenvalues --- 0.02237 0.02244 0.02257 0.02280 0.02285 Eigenvalues --- 0.02300 0.02316 0.02320 0.02333 0.02498 Eigenvalues --- 0.02540 0.02611 0.03156 0.03276 0.04027 Eigenvalues --- 0.04930 0.05089 0.05163 0.05363 0.05594 Eigenvalues --- 0.05671 0.05747 0.06029 0.06381 0.06504 Eigenvalues --- 0.07532 0.08233 0.08669 0.09365 0.12528 Eigenvalues --- 0.14728 0.15259 0.15581 0.15964 0.15985 Eigenvalues --- 0.15995 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16026 0.16055 0.16075 0.16552 0.17164 Eigenvalues --- 0.17979 0.19773 0.20531 0.21895 0.22179 Eigenvalues --- 0.22633 0.22865 0.23113 0.23952 0.24086 Eigenvalues --- 0.24283 0.24465 0.24750 0.24982 0.25079 Eigenvalues --- 0.25265 0.25895 0.26449 0.26960 0.27810 Eigenvalues --- 0.28563 0.29471 0.29757 0.30212 0.31929 Eigenvalues --- 0.32993 0.33256 0.34207 0.34659 0.34975 Eigenvalues --- 0.34999 0.35051 0.35333 0.35395 0.35833 Eigenvalues --- 0.35934 0.35945 0.35981 0.36025 0.36061 Eigenvalues --- 0.36150 0.36320 0.36468 0.36527 0.36848 Eigenvalues --- 0.37628 0.41522 0.42099 0.42423 0.42984 Eigenvalues --- 0.43535 0.44920 0.45445 0.46320 0.46871 Eigenvalues --- 0.47148 0.47421 0.47988 0.48177 0.48326 Eigenvalues --- 0.48562 0.49802 0.50043 0.51535 0.52539 Eigenvalues --- 0.53550 0.53786 0.55875 0.57398 0.61356 Eigenvalues --- 0.65781 0.66589 1.28541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.85432809D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83505 0.16495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 -0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 0.00000 1.89112 A25 1.95424 0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 -0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 -0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 0.00000 -0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 -0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 0.00000 -0.00000 -0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 -0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 -0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 -0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 0.00000 0.00000 -0.00000 -0.00000 -3.04000 D49 0.10128 0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84483 D64 -1.29073 0.00000 0.00000 -0.00000 -0.00000 -1.29074 D65 -2.27492 0.00000 0.00000 -0.00000 -0.00000 -2.27492 D66 0.87271 -0.00000 0.00000 -0.00000 -0.00000 0.87270 D67 -0.18638 0.00000 0.00000 -0.00000 -0.00000 -0.18638 D68 2.96125 -0.00000 0.00000 -0.00000 -0.00000 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 -0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13577 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D87 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07002 0.00000 0.00000 0.00000 0.00001 -3.07002 D90 0.07127 0.00000 0.00000 0.00000 0.00001 0.07128 D91 0.07356 0.00000 0.00000 0.00000 0.00001 0.07357 D92 -3.06833 0.00000 0.00000 0.00000 0.00000 -3.06832 D93 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.642882D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564431 2.599782 2 9 0 -3.557544 -0.955193 1.729970 3 9 0 -6.923253 -0.957186 -1.512644 4 8 0 -0.782795 0.323012 -1.210285 5 7 0 -2.190475 1.985944 0.815534 6 7 0 1.565188 -1.041341 0.233711 7 7 0 -1.982637 2.729248 -0.292327 8 7 0 -3.806294 3.454638 0.810986 9 7 0 8.666999 0.761045 -1.745557 10 6 0 -1.503977 -0.181571 -0.113329 11 6 0 -0.863019 -1.542982 0.272756 12 6 0 -1.380918 0.814008 1.059675 13 6 0 -2.968597 -0.394085 -0.487067 14 6 0 -0.774503 -2.470717 -0.935632 15 6 0 0.493436 -1.360964 0.887051 16 6 0 -3.929607 -0.773104 0.443008 17 6 0 -3.407206 -0.213348 -1.795956 18 6 0 2.658349 -0.932582 1.061963 19 6 0 -5.260547 -0.969037 0.133874 20 6 0 -4.733948 -0.399454 -2.159453 21 6 0 -3.286276 2.421629 1.449536 22 6 0 2.399023 -1.179760 2.382816 23 6 0 -5.637143 -0.774505 -1.182859 24 6 0 3.955751 -0.572924 0.480572 25 6 0 -2.976681 3.597026 -0.247159 26 6 0 5.120967 -0.528737 1.253748 27 6 0 4.036975 -0.265422 -0.881510 28 6 0 6.333027 -0.185320 0.687627 29 6 0 5.244338 0.078617 -1.459328 30 6 0 6.401071 0.120848 -0.675771 31 6 0 7.651084 0.474200 -1.265736 32 1 0 -1.516353 -1.984669 1.025802 33 1 0 -0.338588 1.115787 1.145177 34 1 0 -1.705201 0.377044 1.998916 35 1 0 -0.101485 -2.047691 -1.677014 36 1 0 -1.756170 -2.607090 -1.386151 37 1 0 -0.393834 -3.444390 -0.632687 38 1 0 -1.026780 1.259135 -1.300731 39 1 0 -2.679451 0.074516 -2.539657 40 1 0 -5.971759 -1.258711 0.891673 41 1 0 -5.066918 -0.258372 -3.176678 42 1 0 -3.653714 1.967990 2.354730 43 1 0 3.073735 -1.158485 3.221085 44 1 0 -3.098685 4.356354 -1.001211 45 1 0 5.086047 -0.768888 2.306773 46 1 0 3.137219 -0.299675 -1.477143 47 1 0 7.227849 -0.154849 1.291977 48 1 0 5.298188 0.315260 -2.512073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518677 4.240064 6.279773 0.000000 5 N 4.941230 3.369771 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666629 3.075648 4.858804 7 N 5.852291 4.488332 6.284000 2.841170 1.350205 8 N 7.008615 4.511431 5.880381 4.799392 2.183564 9 N 9.328493 12.824360 15.686380 9.475072 11.222491 10 C 3.786669 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344859 2.384907 3.809208 12 C 3.543402 2.883932 6.361716 2.398239 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822548 14 C 3.954061 4.140962 6.358525 2.807210 4.993334 15 C 1.743272 4.157596 7.805693 2.977139 4.290721 16 C 5.210164 1.351983 3.580555 3.719849 3.282636 17 C 6.197012 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251725 9.921507 4.310580 5.664770 19 C 6.520915 2.334081 2.340032 4.850404 4.315311 20 C 7.351538 4.101266 2.349995 4.127286 4.583659 21 C 5.785907 3.399287 5.780873 4.212631 1.338865 22 C 1.710317 5.996443 10.105888 5.029181 5.791506 23 C 7.462301 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626055 11.066765 5.110334 6.666040 25 C 6.972041 4.996912 6.157737 4.057082 2.083992 26 C 4.692397 8.702022 12.365262 6.453785 7.744213 27 C 4.963131 8.060542 11.000157 4.866676 6.835916 28 C 6.063433 9.975097 13.459789 7.382099 8.796637 29 C 6.277311 9.418785 12.211715 6.037225 8.005582 30 C 6.748423 10.301430 13.394033 7.206560 8.917243 31 C 8.171207 11.689771 14.646539 8.435416 10.172185 32 H 2.788453 2.392098 6.060857 3.295996 4.032917 33 H 3.236868 3.872030 7.397232 2.524681 2.072517 34 H 3.184688 2.297468 6.429563 3.339570 2.055345 35 H 4.386794 4.974479 6.910335 2.510428 5.181398 36 H 4.820706 3.960293 5.425581 3.092553 5.111946 37 H 3.909469 4.667688 7.042288 3.831218 5.900321 38 H 5.131452 4.526937 6.302806 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892295 40 H 6.938943 2.573578 2.603267 5.817682 4.983141 41 H 8.298889 5.180634 2.589078 4.749570 5.408201 42 H 5.648166 2.990747 5.848343 4.863894 2.123798 43 H 2.442509 6.799897 11.062932 6.058440 6.586805 44 H 7.925270 5.990195 6.566779 4.655632 3.121579 45 H 4.421378 8.664818 12.603439 6.928582 7.922163 46 H 4.892389 7.452190 10.081998 3.978123 6.234160 47 H 6.760358 10.823913 14.448644 8.405955 9.670306 48 H 7.097905 9.901159 12.328081 6.218767 8.363266 6 7 8 9 10 6 N 0.000000 7 N 5.203953 0.000000 8 N 7.028506 2.251491 0.000000 9 N 7.589586 10.927051 13.014391 0.000000 10 C 3.206153 2.955339 4.401936 10.344150 0.000000 11 C 2.479790 4.452507 5.824840 10.010163 1.553489 12 C 3.578279 2.420356 3.594054 10.432294 1.543457 13 C 4.636127 3.281045 4.147209 11.760324 1.526419 14 C 2.980710 5.377088 6.881298 10.012104 2.539390 15 C 1.295247 4.924602 6.456275 8.845376 2.526141 16 C 5.505318 4.074049 4.245516 12.877030 2.557949 17 C 5.434135 3.598496 4.517691 12.113563 2.540576 18 C 1.375802 6.064805 7.816796 6.845028 4.389793 19 C 6.826848 4.960207 4.705553 14.159872 3.846171 20 C 6.768927 4.565594 4.953592 13.457468 3.829727 21 C 6.083346 2.197314 1.321087 12.483867 3.520765 22 C 2.309349 6.452572 7.902800 7.752271 4.739254 23 C 7.345165 5.140501 5.021262 14.397327 4.310281 24 C 2.448498 6.838579 8.750986 5.378753 5.505861 25 C 6.509552 1.320303 1.352110 12.077387 4.057655 26 C 3.734541 7.966555 9.785668 4.820136 6.773426 27 C 2.820550 6.749143 8.844222 4.820511 5.594576 28 C 4.865295 8.865962 10.773594 3.501916 7.877828 29 C 4.202003 7.785686 9.922992 3.501749 6.886157 30 C 5.056046 8.788478 10.840428 2.586257 7.930799 31 C 6.448514 9.941899 12.019455 1.159565 9.250579 32 H 3.318610 4.916900 5.905593 10.905046 2.132824 33 H 3.018002 2.715249 4.196057 9.464817 2.150606 34 H 3.977841 3.295395 3.911182 11.034087 2.194111 35 H 2.727895 5.317447 7.084587 9.207606 2.809715 36 H 4.013345 5.451995 6.765719 10.959743 2.750785 37 H 3.219170 6.383883 7.831070 10.051013 3.485418 38 H 3.790119 2.022814 4.123745 9.716755 1.926986 39 H 5.191693 3.547344 4.890992 11.394904 2.708207 40 H 7.568735 5.763573 5.187620 15.010917 4.704396 41 H 7.498575 5.172828 5.592592 13.845858 4.699421 42 H 6.386841 3.221634 2.148615 13.041052 3.915776 43 H 3.348707 7.281856 8.626950 7.722482 5.747009 44 H 7.239604 2.096557 2.144263 12.325243 4.891237 45 H 4.094907 8.304130 9.957373 5.620079 7.044874 46 H 2.438929 6.065567 8.218441 5.636988 4.838868 47 H 5.828509 9.780649 11.619469 3.483766 8.844229 48 H 4.828559 7.985301 10.187737 3.483556 7.229817 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483979 17 C 3.538415 3.649100 1.392205 3.573094 4.871402 18 C 3.659982 4.400711 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432141 5.994421 5.376860 22 C 3.901949 4.473675 6.137170 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155921 6.497111 24 C 4.919832 5.544274 6.993919 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148099 6.641922 8.275845 6.581887 4.716048 27 C 5.193692 5.855505 7.017848 5.293069 4.109098 28 C 7.334742 7.787299 9.377830 7.640353 5.960095 29 C 6.552061 7.126022 8.283782 6.557424 5.490806 30 C 7.512326 8.003224 9.385704 7.633649 6.287951 31 C 8.884027 9.332742 10.683533 8.931519 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756161 3.736625 39 H 3.718251 3.897208 2.125164 3.560890 4.885708 40 H 5.153940 5.039862 3.415770 5.640876 6.466006 41 H 5.587627 5.716930 3.413997 5.323682 6.974750 42 H 4.944646 2.859099 3.758270 6.230446 5.516781 43 H 4.933408 5.329760 7.130530 5.814566 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011176 45 H 6.334654 6.773658 8.533657 6.910532 4.843371 46 H 4.539809 5.299934 6.186288 4.506466 3.702072 47 H 8.272114 8.666228 10.353248 8.623406 6.853539 48 H 7.012047 7.590559 8.540700 6.864722 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182217 6.836630 4.138276 4.804067 22 C 6.631725 7.218614 1.368576 7.985685 8.492371 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715245 1.466499 9.231319 9.083540 25 C 4.525752 4.135586 7.347429 5.119586 4.766205 26 C 9.090099 9.062555 2.502870 10.451020 10.430053 27 C 8.091880 7.500318 2.474429 9.379232 8.864548 28 C 10.282362 10.051921 3.768525 11.633220 11.429333 29 C 9.407740 8.663012 3.750569 10.676539 10.014236 30 C 10.429464 9.877692 4.258802 11.740388 11.245474 31 C 11.772339 11.092324 5.685474 13.067213 12.447933 32 H 2.762487 3.830825 4.305385 3.980708 4.797048 33 H 4.117811 4.453457 3.631029 5.440120 5.704010 34 H 2.948164 4.200766 4.651191 4.234478 5.202720 35 H 4.557805 3.782427 4.045015 5.573036 4.940562 36 H 3.381295 2.936641 5.318385 4.156242 3.786663 37 H 4.560108 4.568724 4.300795 5.513609 5.517177 38 H 3.949307 2.842513 4.895521 4.994759 4.151074 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353266 4.695444 7.065884 4.017492 5.210522 43 H 7.544072 8.250247 2.210291 8.889714 9.512425 44 H 5.393287 4.648547 8.085356 5.858486 5.160749 45 H 9.206283 9.448617 2.733142 10.574193 10.794256 46 H 7.338334 6.552755 2.660253 8.577057 7.901315 47 H 11.206775 11.074437 4.640916 12.568379 12.452180 48 H 9.750345 8.750779 4.615147 10.960718 10.063742 21 22 23 24 25 21 C 0.000000 22 C 6.794383 0.000000 23 C 4.761444 8.801035 0.000000 24 C 7.896404 2.531834 9.738134 0.000000 25 C 2.087146 7.657196 5.202295 8.122603 0.000000 26 C 8.912055 3.017881 11.033330 1.399100 9.211218 27 C 8.141500 3.764934 9.692190 1.398722 8.031954 28 C 9.995383 4.397609 12.129749 2.417550 10.092107 29 C 9.312495 4.943824 10.918373 2.418300 9.024063 30 C 10.181120 5.202204 12.082110 2.792497 10.010482 31 C 11.436391 6.605427 13.347026 4.219188 11.123801 32 H 4.767352 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780978 6.088320 4.662058 3.880037 34 H 2.642336 4.406322 5.187477 5.937524 4.126717 35 H 6.316093 4.846448 5.701640 4.826104 6.494156 36 H 5.972466 5.788610 4.296702 6.344172 6.424796 37 H 6.863822 4.692745 5.909591 5.329498 7.510078 38 H 3.744420 5.590425 5.040340 5.599562 3.221469 39 H 4.668065 7.182955 3.362987 7.318939 4.213308 40 H 4.589982 8.502925 2.156410 9.959657 5.817698 41 H 5.635153 9.353994 2.137022 9.740789 5.274018 42 H 1.077115 6.822371 4.895896 8.238487 3.143558 43 H 7.510348 1.076282 9.768395 2.937898 8.441038 44 H 3.128021 8.504410 5.727346 8.732613 1.077061 45 H 9.000558 2.719319 11.276718 2.156614 9.517949 46 H 7.565199 4.027253 8.792127 2.139464 7.353701 47 H 10.826352 5.055486 13.115517 3.397027 10.980799 48 H 9.686287 5.882191 11.069591 3.398077 9.185493 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118260 8.060074 7.492661 8.367446 33 H 5.702892 5.016049 6.812685 6.247257 7.051861 34 H 6.926203 6.456176 8.163874 7.768179 8.539979 35 H 6.178235 4.575605 7.103724 5.757290 6.927357 36 H 7.653994 6.268860 8.694862 7.498366 8.630577 37 H 6.517108 5.458921 7.590482 6.699544 7.673559 38 H 6.893232 5.304870 7.759303 6.383236 7.540507 39 H 8.694846 6.926427 9.576410 7.997097 9.269957 40 H 11.122614 10.213010 12.353201 11.537612 12.547788 41 H 11.112820 9.388755 12.037314 10.458721 11.743641 42 H 9.189170 8.637598 10.351376 9.863676 10.662766 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824033 8.502517 10.603592 9.386956 10.406286 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370125 3.318766 0.000000 34 H 9.909968 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246006 4.686546 0.000000 36 H 9.899761 2.502486 4.719849 4.512907 1.770738 37 H 8.970886 2.478189 4.894800 4.821658 1.768292 38 H 8.713362 4.021779 2.544921 3.482242 3.454397 39 H 10.416457 4.278497 4.487972 4.651810 3.448743 40 H 13.901052 4.516154 6.118425 4.701617 6.456065 41 H 12.881612 5.766060 6.551630 6.204165 5.486910 42 H 11.964015 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154683 4.596264 5.166215 5.904581 44 H 11.432350 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834523 5.859007 6.894127 6.664562 46 H 4.584599 5.546141 4.578354 5.999165 3.685745 47 H 2.667719 8.937570 7.673788 8.976751 8.131229 48 H 2.667347 8.015248 6.766798 8.330684 5.952925 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061705 4.609044 2.381088 0.000000 40 H 4.977731 6.181757 5.966490 4.938706 0.000000 41 H 4.436611 6.201638 4.705817 2.493313 4.286128 42 H 6.206949 6.988944 4.556935 5.337552 4.233848 43 H 6.830304 5.665770 6.565510 8.234415 9.341154 44 H 7.102118 8.264602 3.738351 4.569104 6.585327 45 H 7.989531 6.769626 7.381980 9.192507 11.158742 46 H 5.410888 4.803195 4.449708 5.924746 9.460684 47 H 9.690121 8.521471 8.767006 10.624906 13.251733 48 H 7.718276 7.075745 6.508723 7.981318 11.877482 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392872 7.468868 0.000000 44 H 5.468300 4.156283 9.291932 0.000000 45 H 11.550392 9.158397 2.244360 10.207874 0.000000 46 H 8.378424 8.120489 4.776498 7.796898 4.282069 47 H 13.082083 11.137518 4.688860 11.499868 2.448300 48 H 10.402220 10.322492 6.323702 9.440372 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900742 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066855135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668693106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 2 cycles NFock= 2 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000746 -0.000003248 -0.000002076 2 9 0.000000410 -0.000003339 -0.000000786 3 9 0.000000133 0.000000013 -0.000000512 4 8 -0.000000212 0.000001375 0.000000638 5 7 -0.000000319 -0.000001734 0.000002776 6 7 0.000000361 0.000000186 -0.000001549 7 7 -0.000000993 -0.000000269 0.000004047 8 7 -0.000001008 -0.000002074 0.000004937 9 7 -0.000000352 0.000004845 0.000000348 10 6 0.000000020 -0.000000277 0.000000036 11 6 0.000000428 -0.000000583 -0.000001893 12 6 -0.000000220 -0.000001765 0.000001357 13 6 0.000000065 -0.000000223 -0.000000135 14 6 0.000000605 0.000000998 -0.000003098 15 6 0.000000291 -0.000001112 -0.000001587 16 6 0.000000189 -0.000001747 -0.000000560 17 6 -0.000000159 0.000001396 0.000000120 18 6 0.000000403 -0.000000685 -0.000001116 19 6 0.000000245 -0.000001697 -0.000000711 20 6 -0.000000122 0.000001491 0.000000050 21 6 -0.000000570 -0.000002902 0.000003718 22 6 0.000000481 -0.000002483 -0.000001698 23 6 0.000000099 -0.000000049 -0.000000414 24 6 0.000000148 0.000000483 -0.000000959 25 6 -0.000001023 -0.000000548 0.000005254 26 6 0.000000331 -0.000000169 -0.000001031 27 6 -0.000000028 0.000002335 -0.000000651 28 6 0.000000087 0.000000957 -0.000000828 29 6 -0.000000028 0.000003455 -0.000000186 30 6 -0.000000021 0.000002759 -0.000000256 31 6 -0.000000526 0.000003820 0.000000190 32 1 0.000000636 -0.000001810 -0.000002368 33 1 -0.000000255 -0.000001634 0.000001649 34 1 0.000000049 -0.000003179 0.000000791 35 1 0.000000423 0.000002206 -0.000002596 36 1 0.000000600 0.000001339 -0.000003182 37 1 0.000000913 0.000000720 -0.000004418 38 1 -0.000000501 0.000001435 0.000001904 39 1 -0.000000277 0.000002593 0.000000473 40 1 0.000000418 -0.000002915 -0.000001012 41 1 -0.000000233 0.000002760 0.000000245 42 1 -0.000000414 -0.000004231 0.000003159 43 1 0.000000566 -0.000003405 -0.000001732 44 1 -0.000001386 0.000000436 0.000006210 45 1 0.000000383 -0.000001600 -0.000001338 46 1 -0.000000103 0.000002851 -0.000000568 47 1 0.000000085 0.000000371 -0.000000726 48 1 -0.000000366 0.000004855 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000039 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 62 Trust test= 0.00D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00098 0.00235 0.00345 0.00360 0.00626 Eigenvalues --- 0.00825 0.00995 0.01283 0.01431 0.01610 Eigenvalues --- 0.01703 0.01871 0.01939 0.02117 0.02123 Eigenvalues --- 0.02180 0.02189 0.02206 0.02225 0.02234 Eigenvalues --- 0.02239 0.02244 0.02257 0.02279 0.02285 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02499 Eigenvalues --- 0.02540 0.02616 0.03163 0.03278 0.04046 Eigenvalues --- 0.04924 0.05106 0.05159 0.05346 0.05587 Eigenvalues --- 0.05673 0.05747 0.06015 0.06374 0.06506 Eigenvalues --- 0.07524 0.08237 0.08612 0.09376 0.12482 Eigenvalues --- 0.14795 0.15234 0.15575 0.15955 0.15985 Eigenvalues --- 0.15993 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16025 0.16056 0.16077 0.16498 0.17153 Eigenvalues --- 0.18025 0.19777 0.20556 0.21903 0.22171 Eigenvalues --- 0.22743 0.22864 0.23082 0.23988 0.24035 Eigenvalues --- 0.24262 0.24511 0.24749 0.24985 0.25078 Eigenvalues --- 0.25263 0.25881 0.26459 0.27067 0.27876 Eigenvalues --- 0.28617 0.29480 0.29879 0.30298 0.32093 Eigenvalues --- 0.33007 0.33175 0.34219 0.34661 0.34970 Eigenvalues --- 0.34999 0.35048 0.35338 0.35397 0.35817 Eigenvalues --- 0.35935 0.35945 0.35983 0.36028 0.36058 Eigenvalues --- 0.36143 0.36307 0.36454 0.36531 0.36838 Eigenvalues --- 0.37562 0.41553 0.42106 0.42479 0.42988 Eigenvalues --- 0.43535 0.44953 0.45538 0.46319 0.46857 Eigenvalues --- 0.47107 0.47423 0.47915 0.48180 0.48327 Eigenvalues --- 0.48522 0.49611 0.50087 0.51593 0.52607 Eigenvalues --- 0.53540 0.53778 0.55848 0.57417 0.61627 Eigenvalues --- 0.65779 0.66569 1.28546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.19564787D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.78713084D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00001 0.00001 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00001 -0.00001 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00001 0.00001 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21777 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00001 0.00001 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29074 0.00000 0.00000 -0.00000 -0.00000 -1.29074 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87270 0.00000 0.00000 -0.00000 -0.00000 0.87270 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96124 0.00000 0.00000 -0.00000 -0.00000 2.96124 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00007 -0.00007 -3.07009 D90 0.07128 -0.00000 0.00000 -0.00007 -0.00007 0.07120 D91 0.07357 -0.00000 0.00000 -0.00008 -0.00008 0.07349 D92 -3.06832 -0.00000 0.00000 -0.00008 -0.00008 -3.06840 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D105 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.404269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746704 -1.564446 2.599765 2 9 0 -3.557538 -0.955206 1.729967 3 9 0 -6.923262 -0.957168 -1.512632 4 8 0 -0.782800 0.323018 -1.210291 5 7 0 -2.190469 1.985937 0.815546 6 7 0 1.565188 -1.041346 0.233698 7 7 0 -1.982637 2.729248 -0.292311 8 7 0 -3.806285 3.454634 0.811016 9 7 0 8.667009 0.761041 -1.745541 10 6 0 -1.503978 -0.181573 -0.113336 11 6 0 -0.863020 -1.542987 0.272736 12 6 0 -1.380913 0.813997 1.059676 13 6 0 -2.968600 -0.394082 -0.487068 14 6 0 -0.774504 -2.470711 -0.935660 15 6 0 0.493435 -1.360973 0.887033 16 6 0 -3.929606 -0.773107 0.443008 17 6 0 -3.407216 -0.213334 -1.795954 18 6 0 2.658347 -0.932586 1.061953 19 6 0 -5.260549 -0.969035 0.133878 20 6 0 -4.733960 -0.399435 -2.159446 21 6 0 -3.286266 2.421620 1.449556 22 6 0 2.399016 -1.179770 2.382805 23 6 0 -5.637150 -0.774492 -1.182851 24 6 0 3.955750 -0.572925 0.480568 25 6 0 -2.976678 3.597028 -0.247132 26 6 0 5.120948 -0.528652 1.253767 27 6 0 4.036996 -0.265507 -0.881532 28 6 0 6.333010 -0.185236 0.687651 29 6 0 5.244362 0.078530 -1.459345 30 6 0 6.401076 0.120845 -0.675765 31 6 0 7.651092 0.474196 -1.265725 32 1 0 -1.516353 -1.984681 1.025779 33 1 0 -0.338582 1.115775 1.145174 34 1 0 -1.705192 0.377028 1.998915 35 1 0 -0.101485 -2.047677 -1.677038 36 1 0 -1.756171 -2.607078 -1.386180 37 1 0 -0.393835 -3.444387 -0.632725 38 1 0 -1.026783 1.259143 -1.300727 39 1 0 -2.679464 0.074535 -2.539656 40 1 0 -5.971758 -1.258714 0.891679 41 1 0 -5.066934 -0.258344 -3.176668 42 1 0 -3.653701 1.967976 2.354750 43 1 0 3.073725 -1.158500 3.221076 44 1 0 -3.098684 4.356362 -1.001178 45 1 0 5.086012 -0.768729 2.306809 46 1 0 3.137255 -0.299823 -1.477183 47 1 0 7.227817 -0.154698 1.292020 48 1 0 5.298228 0.315106 -2.512103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433308 0.000000 3 F 8.724046 4.673601 0.000000 4 O 4.518675 4.240063 6.279773 0.000000 5 N 4.941219 3.369772 6.040000 2.975037 0.000000 6 N 2.557699 5.337468 8.666634 3.075653 4.858802 7 N 5.852282 4.488332 6.283997 2.841168 1.350205 8 N 7.008602 4.511434 5.880381 4.799392 2.183564 9 N 9.328494 12.824360 15.686396 9.475086 11.222494 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344860 2.384906 3.809208 12 C 3.543392 2.883933 6.361715 2.398238 1.445137 13 C 4.970088 2.361557 4.124099 2.411432 2.822549 14 C 3.954063 4.140965 6.358532 2.807207 4.993334 15 C 1.743271 4.157591 7.805693 2.977141 4.290718 16 C 5.210154 1.351983 3.580555 3.719849 3.282637 17 C 6.197007 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251717 9.921508 4.310583 5.664760 19 C 6.520905 2.334081 2.340032 4.850404 4.315312 20 C 7.351531 4.101266 2.349995 4.127287 4.583658 21 C 5.785892 3.399290 5.780874 4.212631 1.338865 22 C 1.710317 5.996429 10.105882 5.029181 5.791492 23 C 7.462292 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626049 11.066769 5.110340 6.666033 25 C 6.972030 4.996914 6.157736 4.057082 2.083992 26 C 4.692396 8.702001 12.365256 6.453771 7.744160 27 C 4.963133 8.060555 11.000179 4.866712 6.835964 28 C 6.063433 9.975080 13.459787 7.382091 8.796593 29 C 6.277313 9.418798 12.211739 6.037258 8.005626 30 C 6.748424 10.301428 13.394045 7.206571 8.917243 31 C 8.171208 11.689771 14.646554 8.435429 10.172187 32 H 2.788451 2.392098 6.060856 3.295995 4.032919 33 H 3.236860 3.872030 7.397231 2.524680 2.072516 34 H 3.184673 2.297469 6.429564 3.339570 2.055345 35 H 4.386796 4.974482 6.910345 2.510426 5.181397 36 H 4.820708 3.960300 5.425589 3.092548 5.111947 37 H 3.909475 4.667691 7.042294 3.831216 5.900322 38 H 5.131447 4.526938 6.302809 0.971615 2.522104 39 H 6.390504 4.478958 4.486537 2.329440 3.892294 40 H 6.938931 2.573578 2.603267 5.817683 4.983141 41 H 8.298884 5.180633 2.589078 4.749571 5.408200 42 H 5.648150 2.990752 5.848345 4.863895 2.123798 43 H 2.442508 6.799881 11.062923 6.058440 6.586790 44 H 7.925261 5.990197 6.566778 4.655632 3.121579 45 H 4.421377 8.664783 12.603423 6.928553 7.922072 46 H 4.892393 7.452220 10.082031 3.978190 6.234256 47 H 6.760356 10.823885 14.448635 8.405936 9.670236 48 H 7.097907 9.901183 12.328115 6.218817 8.363343 6 7 8 9 10 6 N 0.000000 7 N 5.203953 0.000000 8 N 7.028503 2.251491 0.000000 9 N 7.589588 10.927061 13.014396 0.000000 10 C 3.206154 2.955338 4.401936 10.344158 0.000000 11 C 2.479791 4.452506 5.824841 10.010167 1.553489 12 C 3.578275 2.420356 3.594054 10.432295 1.543457 13 C 4.636129 3.281043 4.147211 11.760335 1.526419 14 C 2.980712 5.377086 6.881300 10.012107 2.539390 15 C 1.295247 4.924601 6.456272 8.845378 2.526140 16 C 5.505319 4.074049 4.245519 12.877037 2.557949 17 C 5.434141 3.598493 4.517692 12.113581 2.540576 18 C 1.375802 6.064799 7.816785 6.845029 4.389792 19 C 6.826850 4.960206 4.705555 14.159881 3.846171 20 C 6.768933 4.565591 4.953592 13.457488 3.829727 21 C 6.083343 2.197314 1.321087 12.483868 3.520766 22 C 2.309348 6.452561 7.902783 7.752272 4.739249 23 C 7.345168 5.140498 5.021263 14.397342 4.310281 24 C 2.448499 6.838576 8.750978 5.378753 5.505862 25 C 6.509551 1.320303 1.352110 12.077396 4.057655 26 C 3.734544 7.966504 9.785606 4.820136 6.773410 27 C 2.820549 6.749201 8.844277 4.820511 5.594602 28 C 4.865298 8.865919 10.773541 3.501915 7.877816 29 C 4.202003 7.785742 9.923046 3.501749 6.886181 30 C 5.056048 8.788483 10.840429 2.586256 7.930805 31 C 6.448516 9.941907 12.019458 1.159565 9.250586 32 H 3.318610 4.916901 5.905596 10.905048 2.132824 33 H 3.017996 2.715249 4.196057 9.464816 2.150606 34 H 3.977835 3.295395 3.911183 11.034083 2.194112 35 H 2.727896 5.317444 7.084588 9.207610 2.809715 36 H 4.013347 5.451992 6.765722 10.959747 2.750784 37 H 3.219172 6.383881 7.831072 10.051014 3.485418 38 H 3.790122 2.022812 4.123746 9.716767 1.926986 39 H 5.191701 3.547341 4.890992 11.394927 2.708208 40 H 7.568735 5.763572 5.187623 15.010924 4.704396 41 H 7.498582 5.172824 5.592591 13.845882 4.699421 42 H 6.386837 3.221634 2.148615 13.041050 3.915778 43 H 3.348706 7.281845 8.626931 7.722483 5.747004 44 H 7.239604 2.096558 2.144263 12.325256 4.891237 45 H 4.094912 8.304039 9.957266 5.620078 7.044844 46 H 2.438926 6.065681 8.218550 5.636988 4.838916 47 H 5.828512 9.780578 11.619383 3.483766 8.844207 48 H 4.828558 7.985396 10.187832 3.483556 7.229854 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890810 3.054125 0.000000 15 C 1.500153 2.876367 3.848210 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838913 4.483976 17 C 3.538416 3.649100 1.392205 3.573098 4.871404 18 C 3.659983 4.400702 5.861057 4.259196 2.213810 19 C 4.436999 4.368968 2.443189 4.850107 5.816286 20 C 4.712472 4.803965 2.431742 4.633047 6.126275 21 C 4.793239 2.523257 3.432143 5.994423 5.376857 22 C 3.901948 4.473661 6.137164 4.769693 2.429281 23 C 5.049914 5.066338 2.783879 5.155927 6.497111 24 C 4.919833 5.544266 6.993921 5.289858 3.574054 25 C 5.581896 3.464025 3.998324 6.491617 6.157093 26 C 6.148103 6.641880 8.275832 6.581909 4.716050 27 C 5.193693 5.855541 7.017871 5.293051 4.109099 28 C 7.334746 7.787264 9.377822 7.640372 5.960096 29 C 6.552063 7.126054 8.283805 6.557409 5.490807 30 C 7.512329 8.003223 9.385712 7.633653 6.287953 31 C 8.884030 9.332742 10.683542 8.931522 7.696380 32 H 1.090418 2.802159 2.632059 2.152628 2.108912 33 H 2.846963 1.088501 3.443963 4.169266 2.625485 34 H 2.715770 1.085482 2.893255 4.193749 3.015111 35 H 2.153199 4.161216 3.517208 1.086993 2.720286 36 H 2.163796 4.222178 2.678757 1.088685 3.432347 37 H 2.157618 4.687470 3.994370 1.088450 2.727182 38 H 3.217847 2.427975 2.676910 3.756158 3.736625 39 H 3.718252 3.897208 2.125164 3.560892 4.885711 40 H 5.153940 5.039862 3.415770 5.640882 6.466003 41 H 5.587628 5.716929 3.413997 5.323687 6.974752 42 H 4.944648 2.859100 3.758273 6.230451 5.516778 43 H 4.933407 5.329747 7.130524 5.814569 3.485204 44 H 6.436099 4.443670 4.779953 7.212144 7.011176 45 H 6.334659 6.773587 8.533633 6.910571 4.843374 46 H 4.539810 5.300008 6.186330 4.506424 3.702073 47 H 8.272118 8.666175 10.353231 8.623434 6.853541 48 H 7.012048 7.590614 8.540736 6.864694 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618886 6.743590 0.000000 19 C 1.380346 2.780320 7.973177 0.000000 20 C 2.749433 1.388168 8.081328 2.420966 0.000000 21 C 3.410763 4.182218 6.836619 4.138277 4.804067 22 C 6.631716 7.218611 1.368576 7.985676 8.492368 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887986 7.715253 1.466499 9.231319 9.083547 25 C 4.525753 4.135585 7.347421 5.119586 4.766204 26 C 9.090083 9.062549 2.502870 10.451007 10.430049 27 C 8.091899 7.500345 2.474430 9.379251 8.864574 28 C 10.282351 10.051919 3.768526 11.633212 11.429334 29 C 9.407759 8.663041 3.750570 10.676558 10.014264 30 C 10.429468 9.877706 4.258804 11.740394 11.245489 31 C 11.772345 11.092340 5.685475 13.067221 12.447950 32 H 2.762486 3.830823 4.305384 3.980706 4.797047 33 H 4.117811 4.453457 3.631017 5.440120 5.704009 34 H 2.948165 4.200767 4.651178 4.234478 5.202720 35 H 4.557811 3.782434 4.045019 5.573044 4.940571 36 H 3.381302 2.936644 5.318388 4.156251 3.786668 37 H 4.560111 4.568727 4.300802 5.513614 5.517181 38 H 3.949308 2.842516 4.895520 4.994761 4.151076 39 H 3.343298 1.079623 6.517523 3.859900 2.142466 40 H 2.146509 3.859153 8.637943 1.078886 3.402920 41 H 3.828910 2.159413 8.837447 3.391502 1.079592 42 H 3.353270 4.695446 7.065871 4.017495 5.210524 43 H 7.544060 8.250244 2.210291 8.889702 9.512420 44 H 5.393288 4.648546 8.085349 5.858487 5.160747 45 H 9.206256 9.448600 2.733143 10.574169 10.794241 46 H 7.338369 6.552800 2.660255 8.577090 7.901356 47 H 11.206755 11.074427 4.640916 12.568362 12.452173 48 H 9.750375 8.750821 4.615148 10.960748 10.063783 21 22 23 24 25 21 C 0.000000 22 C 6.794365 0.000000 23 C 4.761444 8.801029 0.000000 24 C 7.896394 2.531834 9.738138 0.000000 25 C 2.087146 7.657183 5.202295 8.122598 0.000000 26 C 8.911997 3.017878 11.033323 1.399100 9.211160 27 C 8.141548 3.764936 9.692212 1.398722 8.032015 28 C 9.995333 4.397608 12.129746 2.417551 10.092058 29 C 9.312540 4.943826 10.918397 2.418300 9.024122 30 C 10.181118 5.202205 12.082121 2.792498 10.010487 31 C 11.436390 6.605427 13.347040 4.219189 11.123808 32 H 4.767355 4.221318 4.829448 5.677519 5.908327 33 H 3.238321 3.780965 6.088319 4.662048 3.880037 34 H 2.642337 4.406305 5.187478 5.937513 4.126718 35 H 6.316094 4.846452 5.701649 4.826108 6.494156 36 H 5.972470 5.788613 4.296710 6.344176 6.424796 37 H 6.863824 4.692753 5.909596 5.329504 7.510078 38 H 3.744420 5.590421 5.040342 5.599564 3.221469 39 H 4.668065 7.182956 3.362987 7.318950 4.213307 40 H 4.589984 8.502914 2.156410 9.959655 5.817699 41 H 5.635152 9.353993 2.137022 9.740799 5.274016 42 H 1.077115 6.822351 4.895898 8.238475 3.143558 43 H 7.510329 1.076282 9.768387 2.937898 8.441024 44 H 3.128021 8.504399 5.727345 8.732610 1.077061 45 H 9.000458 2.719315 11.276700 2.156614 9.517847 46 H 7.565295 4.027258 8.792163 2.139464 7.353819 47 H 10.826273 5.055483 13.115507 3.397027 10.980717 48 H 9.686366 5.882194 11.069626 3.398077 9.185596 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421635 0.000000 30 C 2.404926 2.404263 1.399007 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798953 6.118258 8.060077 7.492660 8.367448 33 H 5.702841 5.016090 6.812643 6.247292 7.051858 34 H 6.926160 6.456203 8.163839 7.768202 8.539973 35 H 6.178257 4.575587 7.103744 5.757276 6.927362 36 H 7.654014 6.268845 8.694880 7.498353 8.630581 37 H 6.517146 5.458887 7.590514 6.699516 7.673562 38 H 6.893203 5.304917 7.759281 6.383280 7.540517 39 H 8.694844 6.926460 9.576413 7.997131 9.269975 40 H 11.122599 10.213026 12.353190 11.537628 12.547792 41 H 11.112819 9.388783 12.037318 10.458753 11.743660 42 H 9.189112 8.637638 10.351326 9.863714 10.662760 43 H 2.908286 4.307750 4.241276 5.305491 5.281416 44 H 9.823975 8.502583 10.603542 9.387022 10.406293 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140141 3.862375 1.080219 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370122 3.318769 0.000000 34 H 9.909964 2.561314 1.772637 0.000000 35 H 8.162811 3.051400 4.246001 4.686546 0.000000 36 H 9.899765 2.502486 4.719846 4.512911 1.770738 37 H 8.970888 2.478189 4.894798 4.821659 1.768292 38 H 8.713374 4.021779 2.544919 3.482242 3.454395 39 H 10.416478 4.278496 4.487971 4.651810 3.448749 40 H 13.901058 4.516153 6.118425 4.701617 6.456072 41 H 12.881634 5.766058 6.551629 6.204166 5.486919 42 H 11.964011 4.685928 3.630335 2.540555 6.708131 43 H 6.614330 5.154680 4.596252 5.166196 5.904585 44 H 11.432361 6.842598 4.767221 5.174695 7.102936 45 H 4.570284 6.834530 5.858922 6.894056 6.664598 46 H 4.584599 5.546137 4.578441 5.999224 3.685699 47 H 2.667719 8.937575 7.673725 8.976698 8.131258 48 H 2.667347 8.015245 6.766859 8.330728 5.952897 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935349 4.792707 0.000000 39 H 3.061703 4.609045 2.381091 0.000000 40 H 4.977740 6.181762 5.966492 4.938706 0.000000 41 H 4.436615 6.201642 4.705820 2.493312 4.286128 42 H 6.206956 6.988948 4.556935 5.337553 4.233851 43 H 6.830306 5.665777 6.565506 8.234415 9.341140 44 H 7.102117 8.264602 3.738351 4.569103 6.585328 45 H 7.989566 6.769692 7.381927 9.192493 11.158716 46 H 5.410852 4.803123 4.449800 5.924796 9.460713 47 H 9.690148 8.521519 8.766967 10.624900 13.251713 48 H 7.718251 7.075693 6.508794 7.981365 11.877509 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392870 7.468845 0.000000 44 H 5.468297 4.156283 9.291919 0.000000 45 H 11.550382 9.158299 2.244349 10.207770 0.000000 46 H 8.378466 8.120573 4.776504 7.797023 4.282069 47 H 13.082080 11.137441 4.688854 11.499784 2.448298 48 H 10.402263 10.322561 6.323707 9.440485 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620330 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066977734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668815703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000002 0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2428 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2776 2557. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000493 -0.000003324 -0.000001941 2 9 0.000000390 -0.000003334 -0.000000934 3 9 0.000000124 0.000000005 -0.000000518 4 8 -0.000000170 0.000001354 0.000000598 5 7 -0.000001000 -0.000001824 0.000003158 6 7 0.000000156 -0.000000008 -0.000001233 7 7 -0.000000477 -0.000000040 0.000003856 8 7 -0.000000847 -0.000002443 0.000005311 9 7 -0.000000410 0.000004800 0.000000346 10 6 0.000000058 -0.000000233 -0.000000016 11 6 0.000000486 -0.000000743 -0.000001740 12 6 -0.000000120 -0.000001795 0.000001349 13 6 -0.000000060 -0.000000226 -0.000000096 14 6 0.000000591 0.000001010 -0.000003112 15 6 0.000000691 -0.000000832 -0.000001885 16 6 0.000000259 -0.000001730 -0.000000508 17 6 -0.000000085 0.000001382 0.000000170 18 6 0.000000132 -0.000000638 -0.000001730 19 6 0.000000428 -0.000001696 -0.000000565 20 6 -0.000000053 0.000001516 -0.000000025 21 6 -0.000000553 -0.000002763 0.000003732 22 6 0.000000615 -0.000002439 -0.000001530 23 6 -0.000000043 -0.000000072 -0.000000470 24 6 0.000000314 0.000000532 -0.000001031 25 6 -0.000001301 -0.000000502 0.000005051 26 6 0.000000140 -0.000000238 -0.000000948 27 6 -0.000000005 0.000002384 -0.000000660 28 6 0.000000109 0.000000834 -0.000000477 29 6 -0.000000434 0.000003441 -0.000000240 30 6 -0.000000180 0.000002744 -0.000000418 31 6 -0.000000133 0.000003962 0.000000080 32 1 0.000000607 -0.000001811 -0.000002402 33 1 -0.000000249 -0.000001614 0.000001689 34 1 0.000000037 -0.000003133 0.000000709 35 1 0.000000401 0.000002191 -0.000002576 36 1 0.000000624 0.000001337 -0.000003174 37 1 0.000000892 0.000000744 -0.000004427 38 1 -0.000000573 0.000001401 0.000001898 39 1 -0.000000275 0.000002623 0.000000490 40 1 0.000000388 -0.000002925 -0.000001012 41 1 -0.000000254 0.000002760 0.000000211 42 1 -0.000000316 -0.000004133 0.000002878 43 1 0.000000692 -0.000003441 -0.000001610 44 1 -0.000001344 0.000000415 0.000006195 45 1 0.000000396 -0.000001623 -0.000001349 46 1 -0.000000006 0.000002890 -0.000000484 47 1 0.000000196 0.000000340 -0.000000690 48 1 -0.000000334 0.000004892 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000065 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 63 DE= 1.46D-11 DEPred=-1.40D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00096 0.00245 0.00332 0.00359 0.00627 Eigenvalues --- 0.00821 0.00995 0.01278 0.01456 0.01610 Eigenvalues --- 0.01723 0.01870 0.01935 0.02118 0.02123 Eigenvalues --- 0.02180 0.02189 0.02208 0.02226 0.02234 Eigenvalues --- 0.02237 0.02244 0.02257 0.02283 0.02285 Eigenvalues --- 0.02301 0.02316 0.02320 0.02333 0.02498 Eigenvalues --- 0.02540 0.02613 0.03161 0.03280 0.04037 Eigenvalues --- 0.04936 0.05090 0.05169 0.05364 0.05596 Eigenvalues --- 0.05672 0.05747 0.06025 0.06406 0.06502 Eigenvalues --- 0.07536 0.08237 0.08645 0.09364 0.12488 Eigenvalues --- 0.14786 0.15232 0.15571 0.15963 0.15985 Eigenvalues --- 0.15994 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16027 0.16056 0.16077 0.16528 0.17152 Eigenvalues --- 0.18008 0.19760 0.20500 0.21888 0.22159 Eigenvalues --- 0.22696 0.22865 0.23090 0.23993 0.24093 Eigenvalues --- 0.24273 0.24515 0.24750 0.24978 0.25078 Eigenvalues --- 0.25271 0.25889 0.26524 0.27024 0.27865 Eigenvalues --- 0.28541 0.29474 0.29800 0.30162 0.31983 Eigenvalues --- 0.33037 0.33212 0.34218 0.34657 0.34975 Eigenvalues --- 0.34999 0.35050 0.35339 0.35390 0.35825 Eigenvalues --- 0.35932 0.35948 0.35981 0.36025 0.36062 Eigenvalues --- 0.36148 0.36337 0.36478 0.36528 0.36864 Eigenvalues --- 0.37565 0.41539 0.42106 0.42452 0.42987 Eigenvalues --- 0.43540 0.44938 0.45472 0.46342 0.46822 Eigenvalues --- 0.47093 0.47420 0.47953 0.48181 0.48341 Eigenvalues --- 0.48571 0.49663 0.50058 0.51612 0.52631 Eigenvalues --- 0.53551 0.53780 0.55858 0.57397 0.61461 Eigenvalues --- 0.65802 0.66560 1.28573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.47129224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40171 0.59829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73091 0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 -0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 0.00000 -0.00000 1.92364 A19 1.91278 0.00000 -0.00000 0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 0.00000 2.03381 A30 1.91708 0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 -0.00000 -0.00000 0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 -0.00000 0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 0.00000 0.00000 1.97097 D14 -2.23646 0.00000 -0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16931 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 -0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 -0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 -0.00000 -0.83164 D35 1.21777 -0.00000 -0.00000 0.00000 -0.00000 1.21777 D36 1.16959 -0.00000 -0.00000 0.00000 0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 0.00000 -0.00000 -2.95881 D38 -0.90941 0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 0.00000 0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 -0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 -0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 0.00000 0.00000 -1.04232 D58 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 -0.00000 0.00000 0.00000 1.04741 D60 -3.11334 -0.00000 -0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 0.00000 0.00000 1.07045 D62 -1.02361 -0.00000 -0.00000 0.00000 0.00000 -1.02361 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00000 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87270 -0.00000 0.00000 0.00000 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 -0.00000 0.00000 0.00000 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 -0.00000 0.00000 0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D87 -3.13990 0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07009 0.00000 0.00004 -0.00000 0.00004 -3.07005 D90 0.07120 0.00000 0.00004 0.00000 0.00004 0.07125 D91 0.07349 0.00000 0.00005 0.00000 0.00005 0.07354 D92 -3.06840 0.00000 0.00005 0.00000 0.00005 -3.06835 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 -0.00000 0.00000 -3.13390 D105 3.14043 0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 -0.00000 0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.135157D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746706 -1.564448 2.599772 2 9 0 -3.557539 -0.955191 1.729971 3 9 0 -6.923260 -0.957174 -1.512630 4 8 0 -0.782798 0.323008 -1.210294 5 7 0 -2.190466 1.985941 0.815533 6 7 0 1.565187 -1.041345 0.233705 7 7 0 -1.982634 2.729245 -0.292329 8 7 0 -3.806279 3.454641 0.810998 9 7 0 8.666999 0.761059 -1.745543 10 6 0 -1.503977 -0.181575 -0.113336 11 6 0 -0.863021 -1.542987 0.272745 12 6 0 -1.380911 0.814002 1.059670 13 6 0 -2.968599 -0.394085 -0.487067 14 6 0 -0.774506 -2.470719 -0.935645 15 6 0 0.493434 -1.360973 0.887042 16 6 0 -3.929606 -0.773101 0.443011 17 6 0 -3.407213 -0.213347 -1.795955 18 6 0 2.658346 -0.932588 1.061958 19 6 0 -5.260548 -0.969030 0.133881 20 6 0 -4.733957 -0.399449 -2.159447 21 6 0 -3.286261 2.421630 1.449544 22 6 0 2.399019 -1.179774 2.382810 23 6 0 -5.637148 -0.774498 -1.182850 24 6 0 3.955748 -0.572925 0.480572 25 6 0 -2.976674 3.597026 -0.247153 26 6 0 5.120957 -0.528706 1.253757 27 6 0 4.036981 -0.265451 -0.881516 28 6 0 6.333018 -0.185285 0.687640 29 6 0 5.244345 0.078591 -1.459330 30 6 0 6.401070 0.120855 -0.675764 31 6 0 7.651084 0.474210 -1.265725 32 1 0 -1.516356 -1.984676 1.025790 33 1 0 -0.338579 1.115779 1.145168 34 1 0 -1.705191 0.377039 1.998912 35 1 0 -0.101485 -2.047692 -1.677025 36 1 0 -1.756172 -2.607088 -1.386165 37 1 0 -0.393840 -3.444394 -0.632702 38 1 0 -1.026782 1.259132 -1.300738 39 1 0 -2.679460 0.074515 -2.539659 40 1 0 -5.971759 -1.258702 0.891683 41 1 0 -5.066930 -0.258367 -3.176671 42 1 0 -3.653694 1.967993 2.354741 43 1 0 3.073730 -1.158503 3.221080 44 1 0 -3.098680 4.356355 -1.001205 45 1 0 5.086030 -0.768831 2.306788 46 1 0 3.137232 -0.299727 -1.477157 47 1 0 7.227834 -0.154788 1.291998 48 1 0 5.298201 0.315213 -2.512080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433314 0.000000 3 F 8.724048 4.673601 0.000000 4 O 4.518681 4.240063 6.279773 0.000000 5 N 4.941230 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337467 8.666631 3.075650 4.858797 7 N 5.852294 4.488328 6.283996 2.841169 1.350205 8 N 7.008612 4.511430 5.880385 4.799394 2.183564 9 N 9.328493 12.824353 15.686388 9.475075 11.222477 10 C 3.786670 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384907 3.809208 12 C 3.543402 2.883931 6.361716 2.398238 1.445137 13 C 4.970093 2.361557 4.124099 2.411432 2.822549 14 C 3.954060 4.140967 6.358531 2.807207 4.993334 15 C 1.743271 4.157592 7.805692 2.977142 4.290718 16 C 5.210159 1.351983 3.580555 3.719849 3.282635 17 C 6.197011 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251718 9.921507 4.310583 5.664761 19 C 6.520909 2.334081 2.340032 4.850404 4.315311 20 C 7.351535 4.101266 2.349995 4.127287 4.583660 21 C 5.785903 3.399287 5.780879 4.212633 1.338865 22 C 1.710317 5.996433 10.105884 5.029185 5.791500 23 C 7.462295 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626048 11.066767 5.110336 6.666029 25 C 6.972042 4.996910 6.157736 4.057084 2.083992 26 C 4.692397 8.702008 12.365259 6.453780 7.744184 27 C 4.963132 8.060542 11.000167 4.866688 6.835923 28 C 6.063433 9.975085 13.459788 7.382096 8.796610 29 C 6.277312 9.418785 12.211726 6.037235 8.005586 30 C 6.748423 10.301423 13.394038 7.206562 8.917231 31 C 8.171207 11.689765 14.646546 8.435419 10.172172 32 H 2.788451 2.392099 6.060854 3.295995 4.032918 33 H 3.236872 3.872029 7.397232 2.524681 2.072517 34 H 3.184683 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974483 6.910345 2.510427 5.181398 36 H 4.820705 3.960301 5.425588 3.092547 5.111947 37 H 3.909468 4.667692 7.042291 3.831216 5.900321 38 H 5.131456 4.526936 6.302806 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329440 3.892297 40 H 6.938935 2.573578 2.603267 5.817683 4.983139 41 H 8.298886 5.180633 2.589078 4.749571 5.408203 42 H 5.648159 2.990750 5.848352 4.863897 2.123798 43 H 2.442509 6.799887 11.062927 6.058444 6.586800 44 H 7.925273 5.990192 6.566777 4.655633 3.121579 45 H 4.421377 8.664799 12.603431 6.928573 7.922122 46 H 4.892390 7.452198 10.082013 3.978146 6.234186 47 H 6.760357 10.823896 14.448640 8.405948 9.670269 48 H 7.097905 9.901164 12.328097 6.218782 8.363282 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028499 2.251491 0.000000 9 N 7.589586 10.927043 13.014375 0.000000 10 C 3.206151 2.955338 4.401937 10.344149 0.000000 11 C 2.479791 4.452506 5.824841 10.010165 1.553489 12 C 3.578271 2.420356 3.594054 10.432282 1.543457 13 C 4.636127 3.281042 4.147213 11.760326 1.526419 14 C 2.980713 5.377086 6.881301 10.012110 2.539391 15 C 1.295247 4.924602 6.456272 8.845376 2.526140 16 C 5.505317 4.074046 4.245518 12.877029 2.557949 17 C 5.434138 3.598494 4.517698 12.113571 2.540576 18 C 1.375802 6.064801 7.816786 6.845028 4.389792 19 C 6.826848 4.960203 4.705555 14.159874 3.846171 20 C 6.768930 4.565592 4.953599 13.457478 3.829727 21 C 6.083338 2.197314 1.321087 12.483849 3.520767 22 C 2.309349 6.452571 7.902792 7.752271 4.739253 23 C 7.345166 5.140497 5.021267 14.397333 4.310281 24 C 2.448499 6.838573 8.750974 5.378753 5.505859 25 C 6.509548 1.320303 1.352110 12.077376 4.057655 26 C 3.734542 7.966531 9.785634 4.820136 6.773418 27 C 2.820550 6.749157 8.844231 4.820511 5.594583 28 C 4.865296 8.865939 10.773561 3.501916 7.877820 29 C 4.202003 7.785697 9.922998 3.501748 6.886162 30 C 5.056047 8.788471 10.840414 2.586256 7.930798 31 C 6.448515 9.941891 12.019439 1.159565 9.250578 32 H 3.318611 4.916900 5.905595 10.905048 2.132823 33 H 3.017992 2.715250 4.196056 9.464802 2.150606 34 H 3.977831 3.295395 3.911182 11.034072 2.194111 35 H 2.727896 5.317446 7.084591 9.207611 2.809716 36 H 4.013347 5.451991 6.765724 10.959748 2.750784 37 H 3.219175 6.383881 7.831073 10.051022 3.485418 38 H 3.790120 2.022813 4.123747 9.716755 1.926986 39 H 5.191697 3.547344 4.890999 11.394915 2.708208 40 H 7.568733 5.763568 5.187621 15.010917 4.704396 41 H 7.498579 5.172826 5.592600 13.845871 4.699421 42 H 6.386832 3.221634 2.148615 13.041031 3.915779 43 H 3.348707 7.281857 8.626941 7.722482 5.747009 44 H 7.239601 2.096557 2.144263 12.325234 4.891237 45 H 4.094909 8.304093 9.957323 5.620079 7.044861 46 H 2.438928 6.065601 8.218472 5.636988 4.838882 47 H 5.828511 9.780616 11.619423 3.483766 8.844218 48 H 4.828559 7.985324 10.187758 3.483556 7.229827 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054125 0.000000 15 C 1.500153 2.876367 3.848210 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838914 4.483977 17 C 3.538415 3.649101 1.392205 3.573096 4.871403 18 C 3.659983 4.400702 5.861056 4.259195 2.213810 19 C 4.436999 4.368967 2.443189 4.850107 5.816286 20 C 4.712471 4.803967 2.431742 4.633045 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376857 22 C 3.901948 4.473669 6.137167 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155926 6.497111 24 C 4.919833 5.544263 6.993919 5.289858 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148101 6.641899 8.275839 6.581897 4.716048 27 C 5.193693 5.855508 7.017855 5.293066 4.109099 28 C 7.334744 7.787276 9.377825 7.640363 5.960095 29 C 6.552062 7.126023 8.283789 6.557423 5.490807 30 C 7.512327 8.003213 9.385706 7.633655 6.287952 31 C 8.884028 9.332730 10.683535 8.931524 7.696379 32 H 1.090418 2.802159 2.632058 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169266 2.625485 34 H 2.715769 1.085482 2.893255 4.193748 3.015111 35 H 2.153199 4.161217 3.517209 1.086993 2.720285 36 H 2.163796 4.222178 2.678756 1.088685 3.432347 37 H 2.157618 4.687470 3.994369 1.088450 2.727182 38 H 3.217847 2.427977 2.676908 3.756158 3.736627 39 H 3.718250 3.897209 2.125164 3.560889 4.885710 40 H 5.153941 5.039862 3.415770 5.640882 6.466003 41 H 5.587627 5.716930 3.413998 5.323684 6.974751 42 H 4.944648 2.859099 3.758276 6.230452 5.516777 43 H 4.933407 5.329755 7.130528 5.814566 3.485204 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334655 6.773625 8.533646 6.910548 4.843372 46 H 4.539810 5.299952 6.186303 4.506454 3.702073 47 H 8.272116 8.666199 10.353240 8.623419 6.853539 48 H 7.012048 7.590568 8.540712 6.864716 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618886 6.743588 0.000000 19 C 1.380346 2.780320 7.973177 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410764 4.182224 6.836619 4.138279 4.804074 22 C 6.631719 7.218614 1.368576 7.985679 8.492370 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715249 1.466499 9.231317 9.083544 25 C 4.525750 4.135589 7.347424 5.119584 4.766207 26 C 9.090090 9.062553 2.502870 10.451012 10.430052 27 C 8.091885 7.500329 2.474429 9.379239 8.864560 28 C 10.282355 10.051921 3.768526 11.633214 11.429334 29 C 9.407745 8.663024 3.750569 10.676545 10.014249 30 C 10.429463 9.877699 4.258803 11.740388 11.245481 31 C 11.772338 11.092331 5.685474 13.067214 12.447941 32 H 2.762485 3.830822 4.305384 3.980706 4.797045 33 H 4.117811 4.453458 3.631018 5.440120 5.704010 34 H 2.948164 4.200767 4.651179 4.234478 5.202721 35 H 4.557811 3.782433 4.045016 5.573044 4.940569 36 H 3.381303 2.936640 5.318386 4.156251 3.786665 37 H 4.560111 4.568724 4.300801 5.513613 5.517178 38 H 3.949306 2.842514 4.895522 4.994759 4.151074 39 H 3.343298 1.079623 6.517521 3.859900 2.142466 40 H 2.146509 3.859153 8.637943 1.078886 3.402920 41 H 3.828910 2.159413 8.837446 3.391502 1.079592 42 H 3.353272 4.695452 7.065869 4.017499 5.210532 43 H 7.544065 8.250247 2.210291 8.889707 9.512423 44 H 5.393284 4.648548 8.085352 5.858483 5.160749 45 H 9.206269 9.448611 2.733142 10.574181 10.794251 46 H 7.338346 6.552774 2.660254 8.577069 7.901333 47 H 11.206764 11.074434 4.640916 12.568369 12.452179 48 H 9.750355 8.750796 4.615148 10.960729 10.063761 21 22 23 24 25 21 C 0.000000 22 C 6.794373 0.000000 23 C 4.761450 8.801032 0.000000 24 C 7.896389 2.531834 9.738135 0.000000 25 C 2.087146 7.657192 5.202295 8.122595 0.000000 26 C 8.912021 3.017879 11.033326 1.399100 9.211190 27 C 8.141506 3.764935 9.692199 1.398722 8.031968 28 C 9.995350 4.397608 12.129748 2.417550 10.092080 29 C 9.312498 4.943825 10.918384 2.418300 9.024074 30 C 10.181104 5.202204 12.082115 2.792497 10.010473 31 C 11.436374 6.605426 13.347032 4.219188 11.123790 32 H 4.767354 4.221318 4.829447 5.677520 5.908326 33 H 3.238320 3.780974 6.088320 4.662045 3.880037 34 H 2.642336 4.406312 5.187478 5.937510 4.126717 35 H 6.316096 4.846448 5.701649 4.826107 6.494158 36 H 5.972472 5.788611 4.296708 6.344176 6.424796 37 H 6.863825 4.692748 5.909594 5.329506 7.510079 38 H 3.744422 5.590429 5.040340 5.599563 3.221470 39 H 4.668072 7.182958 3.362987 7.318945 4.213312 40 H 4.589984 8.502917 2.156410 9.959654 5.817695 41 H 5.635160 9.353994 2.137023 9.740795 5.274021 42 H 1.077115 6.822357 4.895905 8.238470 3.143558 43 H 7.510338 1.076282 9.768390 2.937898 8.441036 44 H 3.128021 8.504409 5.727344 8.732607 1.077061 45 H 9.000510 2.719317 11.276709 2.156614 9.517906 46 H 7.565224 4.027255 8.792142 2.139464 7.353736 47 H 10.826307 5.055484 13.115513 3.397027 10.980759 48 H 9.686302 5.882192 11.069607 3.398077 9.185519 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060075 7.492661 8.367448 33 H 5.702864 5.016052 6.812658 6.247256 7.051847 34 H 6.926177 6.456176 8.163850 7.768176 8.539964 35 H 6.178244 4.575601 7.103733 5.757289 6.927362 36 H 7.654003 6.268857 8.694871 7.498364 8.630582 37 H 6.517127 5.458916 7.590501 6.699542 7.673568 38 H 6.893221 5.304884 7.759293 6.383248 7.540508 39 H 8.694848 6.926442 9.576414 7.997112 9.269966 40 H 11.122604 10.213014 12.353193 11.537617 12.547787 41 H 11.112822 9.388769 12.037318 10.458737 11.743652 42 H 9.189133 8.637599 10.351340 9.863675 10.662746 43 H 2.908288 4.307748 4.241277 5.305489 5.281415 44 H 9.824006 8.502534 10.603566 9.386970 10.406279 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370110 3.318769 0.000000 34 H 9.909954 2.561312 1.772637 0.000000 35 H 8.162811 3.051400 4.246002 4.686545 0.000000 36 H 9.899766 2.502486 4.719846 4.512910 1.770738 37 H 8.970896 2.478189 4.894799 4.821658 1.768292 38 H 8.713363 4.021779 2.544921 3.482242 3.454396 39 H 10.416467 4.278494 4.487973 4.651811 3.448747 40 H 13.901052 4.516153 6.118425 4.701617 6.456073 41 H 12.881624 5.766056 6.551630 6.204167 5.486917 42 H 11.963995 4.685927 3.630333 2.540554 6.708133 43 H 6.614329 5.154681 4.596262 5.166204 5.904581 44 H 11.432342 6.842597 4.767222 5.174695 7.102938 45 H 4.570285 6.834525 5.858968 6.894092 6.664576 46 H 4.584599 5.546140 4.578374 5.999177 3.685731 47 H 2.667719 8.937572 7.673754 8.976720 8.131242 48 H 2.667347 8.015248 6.766806 8.330688 5.952919 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935348 4.792707 0.000000 39 H 3.061699 4.609042 2.381089 0.000000 40 H 4.977741 6.181762 5.966489 4.938706 0.000000 41 H 4.436611 6.201638 4.705818 2.493313 4.286128 42 H 6.206958 6.988948 4.556937 5.337559 4.233854 43 H 6.830304 5.665772 6.565515 8.234418 9.341145 44 H 7.102117 8.264602 3.738352 4.569107 6.585323 45 H 7.989545 6.769654 7.381961 9.192503 11.158727 46 H 5.410877 4.803176 4.449739 5.924767 9.460694 47 H 9.690134 8.521495 8.766991 10.624906 13.251721 48 H 7.718271 7.075735 6.508744 7.981339 11.877491 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392872 7.468852 0.000000 44 H 5.468301 4.156283 9.291932 0.000000 45 H 11.550389 9.158345 2.244355 10.207832 0.000000 46 H 8.378444 8.120509 4.776500 7.796937 4.282069 47 H 13.082084 11.137471 4.688857 11.499829 2.448299 48 H 10.402240 10.322502 6.323704 9.440402 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068254161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670092160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1613 989. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000642 -0.000003250 -0.000002002 2 9 0.000000406 -0.000003347 -0.000000811 3 9 0.000000113 0.000000008 -0.000000532 4 8 -0.000000231 0.000001370 0.000000633 5 7 -0.000000535 -0.000001714 0.000002963 6 7 0.000000283 0.000000133 -0.000001367 7 7 -0.000000814 -0.000000149 0.000003922 8 7 -0.000000965 -0.000002211 0.000005104 9 7 -0.000000429 0.000004811 0.000000388 10 6 0.000000005 -0.000000274 0.000000024 11 6 0.000000466 -0.000000653 -0.000001859 12 6 -0.000000141 -0.000001853 0.000001332 13 6 0.000000068 -0.000000214 -0.000000124 14 6 0.000000601 0.000001035 -0.000003096 15 6 0.000000455 -0.000001032 -0.000001745 16 6 0.000000230 -0.000001727 -0.000000555 17 6 -0.000000138 0.000001408 0.000000140 18 6 0.000000360 -0.000000656 -0.000001374 19 6 0.000000241 -0.000001711 -0.000000709 20 6 -0.000000113 0.000001504 0.000000026 21 6 -0.000000658 -0.000002840 0.000003629 22 6 0.000000533 -0.000002469 -0.000001668 23 6 0.000000112 -0.000000062 -0.000000379 24 6 0.000000177 0.000000493 -0.000000954 25 6 -0.000001068 -0.000000581 0.000005203 26 6 0.000000196 -0.000000195 -0.000001029 27 6 -0.000000052 0.000002319 -0.000000558 28 6 0.000000069 0.000000901 -0.000000639 29 6 -0.000000193 0.000003448 -0.000000258 30 6 -0.000000146 0.000002740 -0.000000279 31 6 -0.000000181 0.000003920 0.000000028 32 1 0.000000634 -0.000001816 -0.000002373 33 1 -0.000000242 -0.000001629 0.000001651 34 1 0.000000035 -0.000003159 0.000000795 35 1 0.000000405 0.000002193 -0.000002579 36 1 0.000000602 0.000001332 -0.000003184 37 1 0.000000909 0.000000723 -0.000004421 38 1 -0.000000515 0.000001439 0.000001901 39 1 -0.000000271 0.000002611 0.000000468 40 1 0.000000421 -0.000002923 -0.000001012 41 1 -0.000000235 0.000002764 0.000000243 42 1 -0.000000388 -0.000004205 0.000003078 43 1 0.000000593 -0.000003415 -0.000001685 44 1 -0.000001377 0.000000434 0.000006214 45 1 0.000000404 -0.000001599 -0.000001356 46 1 -0.000000070 0.000002864 -0.000000551 47 1 0.000000148 0.000000368 -0.000000711 48 1 -0.000000339 0.000004866 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000017 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 64 DE= 7.28D-12 DEPred=-2.14D-11 R=-3.41D-01 Trust test=-3.41D-01 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00095 0.00229 0.00341 0.00353 0.00622 Eigenvalues --- 0.00829 0.00995 0.01282 0.01440 0.01610 Eigenvalues --- 0.01718 0.01870 0.01936 0.02117 0.02123 Eigenvalues --- 0.02180 0.02189 0.02208 0.02226 0.02235 Eigenvalues --- 0.02239 0.02245 0.02257 0.02281 0.02285 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02499 Eigenvalues --- 0.02540 0.02612 0.03166 0.03280 0.04048 Eigenvalues --- 0.04936 0.05117 0.05164 0.05379 0.05600 Eigenvalues --- 0.05672 0.05748 0.06016 0.06404 0.06516 Eigenvalues --- 0.07539 0.08261 0.08641 0.09383 0.12513 Eigenvalues --- 0.14792 0.15252 0.15570 0.15956 0.15986 Eigenvalues --- 0.15994 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16027 0.16056 0.16078 0.16509 0.17154 Eigenvalues --- 0.18043 0.19796 0.20606 0.21919 0.22181 Eigenvalues --- 0.22717 0.22881 0.23090 0.23989 0.24064 Eigenvalues --- 0.24259 0.24523 0.24749 0.24981 0.25081 Eigenvalues --- 0.25265 0.25891 0.26500 0.27081 0.27916 Eigenvalues --- 0.28585 0.29470 0.29832 0.30352 0.32107 Eigenvalues --- 0.33054 0.33234 0.34238 0.34659 0.34973 Eigenvalues --- 0.34999 0.35051 0.35352 0.35385 0.35815 Eigenvalues --- 0.35935 0.35949 0.35985 0.36027 0.36062 Eigenvalues --- 0.36146 0.36323 0.36470 0.36531 0.36853 Eigenvalues --- 0.37584 0.41511 0.42150 0.42471 0.42994 Eigenvalues --- 0.43539 0.44964 0.45598 0.46336 0.46843 Eigenvalues --- 0.47113 0.47426 0.47925 0.48183 0.48343 Eigenvalues --- 0.48545 0.49641 0.50065 0.51574 0.52610 Eigenvalues --- 0.53541 0.53774 0.55879 0.57409 0.61588 Eigenvalues --- 0.65789 0.66737 1.28554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-6.83602009D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70983 0.29017 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 -0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 -0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 -0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 -0.00000 -0.00000 3.13147 D13 1.97097 -0.00000 -0.00000 -0.00000 -0.00001 1.97096 D14 -2.23646 -0.00000 -0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16931 -0.00000 -0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00463 0.00000 -0.00000 0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 0.00000 0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21777 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 -0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 -0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D59 1.04741 0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 -0.00000 -0.00000 1.07045 D62 -1.02361 -0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 -0.00000 -0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 -0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27492 -0.00000 -0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 -0.00000 -0.00001 -0.00001 0.87270 D67 -0.18638 -0.00000 -0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 -0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 -0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 0.00000 0.00756 D75 0.00078 -0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 -0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 0.00000 -0.00000 0.00000 0.00000 0.00024 D89 -3.07005 -0.00000 -0.00001 0.00000 -0.00001 -3.07006 D90 0.07125 -0.00000 -0.00001 0.00000 -0.00001 0.07124 D91 0.07354 -0.00000 -0.00001 0.00000 -0.00001 0.07353 D92 -3.06835 -0.00000 -0.00001 0.00000 -0.00001 -3.06836 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 -0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 -0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 -0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.188697D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564428 2.599775 2 9 0 -3.557542 -0.955205 1.729966 3 9 0 -6.923254 -0.957183 -1.512645 4 8 0 -0.782798 0.323022 -1.210284 5 7 0 -2.190480 1.985941 0.815544 6 7 0 1.565190 -1.041341 0.233704 7 7 0 -1.982643 2.729252 -0.292313 8 7 0 -3.806301 3.454632 0.811005 9 7 0 8.667010 0.761026 -1.745553 10 6 0 -1.503978 -0.181568 -0.113330 11 6 0 -0.863018 -1.542980 0.272747 12 6 0 -1.380920 0.814005 1.059679 13 6 0 -2.968598 -0.394082 -0.487067 14 6 0 -0.774501 -2.470709 -0.935645 15 6 0 0.493437 -1.360963 0.887043 16 6 0 -3.929607 -0.773108 0.443006 17 6 0 -3.407209 -0.213337 -1.795955 18 6 0 2.658350 -0.932580 1.061957 19 6 0 -5.260547 -0.969042 0.133872 20 6 0 -4.733952 -0.399443 -2.159452 21 6 0 -3.286281 2.421621 1.449549 22 6 0 2.399021 -1.179757 2.382810 23 6 0 -5.637144 -0.774502 -1.182859 24 6 0 3.955753 -0.572924 0.480569 25 6 0 -2.976689 3.597028 -0.247140 26 6 0 5.120959 -0.528692 1.253757 27 6 0 4.036990 -0.265471 -0.881524 28 6 0 6.333021 -0.185280 0.687637 29 6 0 5.244355 0.078563 -1.459340 30 6 0 6.401078 0.120838 -0.675771 31 6 0 7.651093 0.474185 -1.265734 32 1 0 -1.516351 -1.984672 1.025791 33 1 0 -0.338591 1.115786 1.145182 34 1 0 -1.705203 0.377037 1.998918 35 1 0 -0.101484 -2.047677 -1.677026 36 1 0 -1.756168 -2.607080 -1.386164 37 1 0 -0.393830 -3.444383 -0.632706 38 1 0 -1.026784 1.259145 -1.300725 39 1 0 -2.679456 0.074533 -2.539655 40 1 0 -5.971758 -1.258722 0.891670 41 1 0 -5.066923 -0.258355 -3.176676 42 1 0 -3.653719 1.967977 2.354741 43 1 0 3.073732 -1.158484 3.221080 44 1 0 -3.098693 4.356360 -1.001188 45 1 0 5.086030 -0.768801 2.306792 46 1 0 3.137242 -0.299757 -1.477166 47 1 0 7.227836 -0.154774 1.291997 48 1 0 5.298213 0.315168 -2.512093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518673 4.240064 6.279773 0.000000 5 N 4.941222 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337471 8.666631 3.075652 4.858809 7 N 5.852284 4.488334 6.283999 2.841170 1.350205 8 N 7.008606 4.511434 5.880379 4.799392 2.183564 9 N 9.328494 12.824365 15.686390 9.475084 11.222509 10 C 3.786665 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543395 2.883933 6.361715 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411432 2.822548 14 C 3.954064 4.140960 6.358526 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282636 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251724 9.921508 4.310581 5.664771 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127286 4.583657 21 C 5.785898 3.399290 5.780872 4.212631 1.338865 22 C 1.710317 5.996438 10.105886 5.029179 5.791501 23 C 7.462297 3.583567 1.340227 4.976946 4.846974 24 C 3.971408 7.626056 11.066768 5.110339 6.666046 25 C 6.972033 4.996915 6.157736 4.057083 2.083992 26 C 4.692396 8.702015 12.365260 6.453778 7.744194 27 C 4.963132 8.060553 11.000169 4.866699 6.835954 28 C 6.063432 9.975093 13.459789 7.382097 8.796626 29 C 6.277313 9.418796 12.211728 6.037247 8.005620 30 C 6.748423 10.301434 13.394040 7.206570 8.917258 31 C 8.171208 11.689776 14.646548 8.435428 10.172202 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236860 3.872031 7.397232 2.524681 2.072516 34 H 3.184680 2.297469 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910336 2.510428 5.181398 36 H 4.820708 3.960291 5.425582 3.092552 5.111946 37 H 3.909475 4.667686 7.042288 3.831217 5.900321 38 H 5.131446 4.526938 6.302807 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329439 3.892293 40 H 6.938939 2.573578 2.603267 5.817683 4.983142 41 H 8.298886 5.180633 2.589078 4.749571 5.408198 42 H 5.648158 2.990750 5.848341 4.863894 2.123798 43 H 2.442509 6.799892 11.062929 6.058438 6.586800 44 H 7.925263 5.990198 6.566779 4.655633 3.121579 45 H 4.421377 8.664803 12.603432 6.928567 7.922122 46 H 4.892391 7.452210 10.082016 3.978164 6.234224 47 H 6.760356 10.823903 14.448641 8.405947 9.670281 48 H 7.097906 9.901177 12.328100 6.218799 8.363323 6 7 8 9 10 6 N 0.000000 7 N 5.203959 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589587 10.927074 13.014414 0.000000 10 C 3.206156 2.955339 4.401936 10.344159 0.000000 11 C 2.479790 4.452507 5.824840 10.010166 1.553489 12 C 3.578283 2.420356 3.594054 10.432307 1.543457 13 C 4.636129 3.281045 4.147209 11.760334 1.526419 14 C 2.980709 5.377088 6.881298 10.012102 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074050 4.245518 12.877038 2.557949 17 C 5.434139 3.598494 4.517689 12.113575 2.540576 18 C 1.375802 6.064807 7.816797 6.845028 4.389794 19 C 6.826850 4.960208 4.705554 14.159880 3.846171 20 C 6.768930 4.565593 4.953589 13.457480 3.829727 21 C 6.083351 2.197314 1.321087 12.483886 3.520765 22 C 2.309349 6.452567 7.902795 7.752271 4.739252 23 C 7.345167 5.140500 5.021261 14.397337 4.310281 24 C 2.448499 6.838586 8.750993 5.378753 5.505864 25 C 6.509557 1.320303 1.352110 12.077411 4.057655 26 C 3.734543 7.966536 9.785646 4.820136 6.773420 27 C 2.820550 6.749186 8.844265 4.820511 5.594594 28 C 4.865297 8.865951 10.773580 3.501916 7.877825 29 C 4.202004 7.785731 9.923037 3.501749 6.886175 30 C 5.056047 8.788495 10.840445 2.586257 7.930807 31 C 6.448516 9.941919 12.019475 1.159565 9.250588 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018007 2.715249 4.196057 9.464832 2.150606 34 H 3.977844 3.295395 3.911182 11.034097 2.194111 35 H 2.727894 5.317447 7.084587 9.207605 2.809715 36 H 4.013344 5.451994 6.765719 10.959742 2.750784 37 H 3.219167 6.383883 7.831070 10.051006 3.485418 38 H 3.790124 2.022814 4.123745 9.716771 1.926986 39 H 5.191697 3.547341 4.890989 11.394918 2.708208 40 H 7.568735 5.763574 5.187622 15.010924 4.704396 41 H 7.498578 5.172826 5.592588 13.845871 4.699421 42 H 6.386845 3.221634 2.148615 13.041069 3.915776 43 H 3.348707 7.281851 8.626944 7.722482 5.747007 44 H 7.239609 2.096557 2.144263 12.325270 4.891237 45 H 4.094909 8.304087 9.957325 5.620079 7.044859 46 H 2.438928 6.065640 8.218512 5.636988 4.838898 47 H 5.828511 9.780622 11.619437 3.483766 8.844221 48 H 4.828559 7.985368 10.187806 3.483556 7.229842 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065129 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400712 5.861058 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816287 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432141 5.994421 5.376860 22 C 3.901948 4.473670 6.137168 4.769691 2.429281 23 C 5.049914 5.066337 2.783879 5.155922 6.497112 24 C 4.919833 5.544278 6.993922 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148101 6.641908 8.275840 6.581896 4.716048 27 C 5.193693 5.855535 7.017863 5.293056 4.109099 28 C 7.334744 7.787290 9.377828 7.640360 5.960095 29 C 6.552063 7.126051 8.283798 6.557413 5.490807 30 C 7.512328 8.003234 9.385712 7.633648 6.287952 31 C 8.884029 9.332754 10.683542 8.931517 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039862 3.415770 5.640875 6.466005 41 H 5.587628 5.716928 3.413997 5.323684 6.974751 42 H 4.944646 2.859099 3.758269 6.230446 5.516781 43 H 4.933407 5.329756 7.130528 5.814568 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334656 6.773626 8.533645 6.910551 4.843372 46 H 4.539810 5.299984 6.186313 4.506441 3.702073 47 H 8.272116 8.666209 10.353241 8.623418 6.853540 48 H 7.012048 7.590601 8.540723 6.864704 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410761 4.182215 6.836631 4.138276 4.804065 22 C 6.631722 7.218612 1.368576 7.985682 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715250 1.466499 9.231321 9.083544 25 C 4.525753 4.135584 7.347431 5.119587 4.766203 26 C 9.090093 9.062552 2.502870 10.451015 10.430051 27 C 8.091893 7.500334 2.474430 9.379244 8.864562 28 C 10.282360 10.051921 3.768526 11.633218 11.429334 29 C 9.407753 8.663029 3.750569 10.676551 10.014252 30 C 10.429470 9.877701 4.258803 11.740394 11.245483 31 C 11.772346 11.092334 5.685475 13.067220 12.447943 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631030 5.440120 5.704009 34 H 2.948164 4.200766 4.651191 4.234477 5.202719 35 H 4.557804 3.782429 4.045016 5.573036 4.940563 36 H 3.381294 2.936643 5.318385 4.156242 3.786664 37 H 4.560107 4.568726 4.300795 5.513609 5.517179 38 H 3.949307 2.842513 4.895522 4.994760 4.151074 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353266 4.695442 7.065885 4.017491 5.210520 43 H 7.544068 8.250245 2.210291 8.889710 9.512423 44 H 5.393288 4.648545 8.085357 5.858488 5.160747 45 H 9.206271 9.448608 2.733142 10.574182 10.794248 46 H 7.338356 6.552781 2.660254 8.577076 7.901337 47 H 11.206768 11.074433 4.640916 12.568372 12.452177 48 H 9.750365 8.750803 4.615148 10.960736 10.063765 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761442 8.801033 0.000000 24 C 7.896409 2.531834 9.738137 0.000000 25 C 2.087146 7.657191 5.202295 8.122611 0.000000 26 C 8.912035 3.017879 11.033327 1.399100 9.211197 27 C 8.141539 3.764935 9.692202 1.398722 8.032000 28 C 9.995370 4.397608 12.129749 2.417551 10.092094 29 C 9.312535 4.943825 10.918387 2.418300 9.024111 30 C 10.181135 5.202204 12.082118 2.792497 10.010500 31 C 11.436408 6.605427 13.347035 4.219189 11.123823 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780974 6.088320 4.662064 3.880037 34 H 2.642336 4.406318 5.187477 5.937527 4.126717 35 H 6.316093 4.846451 5.701641 4.826104 6.494156 36 H 5.972466 5.788611 4.296702 6.344173 6.424796 37 H 6.863822 4.692749 5.909591 5.329496 7.510078 38 H 3.744420 5.590422 5.040341 5.599568 3.221469 39 H 4.668063 7.182955 3.362987 7.318945 4.213305 40 H 4.589983 8.502922 2.156410 9.959658 5.817700 41 H 5.635150 9.353993 2.137022 9.740794 5.274015 42 H 1.077115 6.822366 4.895895 8.238492 3.143558 43 H 7.510343 1.076282 9.768392 2.937898 8.441033 44 H 3.128021 8.504405 5.727346 8.732620 1.077061 45 H 9.000514 2.719316 11.276709 2.156614 9.517902 46 H 7.565263 4.027256 8.792147 2.139464 7.353777 47 H 10.826324 5.055483 13.115513 3.397027 10.980768 48 H 9.686346 5.882193 11.069611 3.398077 9.185566 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702875 5.016085 6.812674 6.247291 7.051873 34 H 6.926189 6.456201 8.163866 7.768203 8.539987 35 H 6.178245 4.575592 7.103732 5.757280 6.927357 36 H 7.654003 6.268849 8.694870 7.498356 8.630577 37 H 6.517123 5.458897 7.590494 6.699522 7.673554 38 H 6.893220 5.304902 7.759297 6.383268 7.540520 39 H 8.694845 6.926445 9.576412 7.997116 9.269968 40 H 11.122608 10.213021 12.353198 11.537623 12.547793 41 H 11.112819 9.388770 12.037316 10.458738 11.743651 42 H 9.189151 8.637632 10.351363 9.863711 10.662779 43 H 2.908288 4.307748 4.241276 5.305489 5.281415 44 H 9.824011 8.502565 10.603578 9.387007 10.406305 45 H 1.080627 3.393992 2.125358 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370139 3.318767 0.000000 34 H 9.909978 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246007 4.686546 0.000000 36 H 9.899761 2.502486 4.719848 4.512907 1.770738 37 H 8.970880 2.478189 4.894801 4.821658 1.768292 38 H 8.713377 4.021779 2.544921 3.482242 3.454397 39 H 10.416470 4.278499 4.487971 4.651809 3.448745 40 H 13.901059 4.516153 6.118425 4.701617 6.456064 41 H 12.881624 5.766061 6.551629 6.204164 5.486912 42 H 11.964031 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596260 5.166210 5.904583 44 H 11.432374 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858969 6.894097 6.664580 46 H 4.584599 5.546139 4.578415 5.999206 3.685717 47 H 2.667720 8.937572 7.673766 8.976733 8.131243 48 H 2.667347 8.015247 6.766846 8.330719 5.952907 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609046 2.381088 0.000000 40 H 4.977730 6.181756 5.966491 4.938706 0.000000 41 H 4.436613 6.201640 4.705817 2.493313 4.286128 42 H 6.206949 6.988945 4.556935 5.337549 4.233848 43 H 6.830305 5.665774 6.565507 8.234414 9.341150 44 H 7.102118 8.264602 3.738351 4.569101 6.585329 45 H 7.989547 6.769657 7.381954 9.192499 11.158730 46 H 5.410867 4.803150 4.449766 5.924774 9.460701 47 H 9.690133 8.521491 8.766991 10.624903 13.251726 48 H 7.718261 7.075710 6.508771 7.981345 11.877499 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392871 7.468862 0.000000 44 H 5.468297 4.156283 9.291926 0.000000 45 H 11.550386 9.158355 2.244353 10.207826 0.000000 46 H 8.378446 8.120546 4.776501 7.796978 4.282069 47 H 13.082081 11.137491 4.688856 11.499836 2.448299 48 H 10.402242 10.322545 6.323704 9.440451 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900747 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063832609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665670593 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3328 2777. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000636 -0.000003279 -0.000002025 2 9 0.000000391 -0.000003321 -0.000000824 3 9 0.000000132 0.000000011 -0.000000512 4 8 -0.000000200 0.000001374 0.000000653 5 7 -0.000000499 -0.000001776 0.000003021 6 7 0.000000320 0.000000162 -0.000001364 7 7 -0.000000870 -0.000000235 0.000003904 8 7 -0.000000954 -0.000002214 0.000005049 9 7 -0.000000461 0.000004815 0.000000391 10 6 0.000000026 -0.000000311 0.000000020 11 6 0.000000412 -0.000000566 -0.000001849 12 6 -0.000000187 -0.000001813 0.000001346 13 6 0.000000016 -0.000000211 -0.000000125 14 6 0.000000617 0.000001006 -0.000003102 15 6 0.000000468 -0.000001071 -0.000001746 16 6 0.000000208 -0.000001755 -0.000000537 17 6 -0.000000129 0.000001392 0.000000152 18 6 0.000000288 -0.000000677 -0.000001414 19 6 0.000000298 -0.000001693 -0.000000673 20 6 -0.000000109 0.000001497 0.000000025 21 6 -0.000000562 -0.000002841 0.000003663 22 6 0.000000563 -0.000002477 -0.000001635 23 6 0.000000057 -0.000000052 -0.000000433 24 6 0.000000210 0.000000509 -0.000000981 25 6 -0.000001115 -0.000000456 0.000005207 26 6 0.000000190 -0.000000225 -0.000001039 27 6 -0.000000050 0.000002332 -0.000000538 28 6 0.000000079 0.000000867 -0.000000545 29 6 -0.000000309 0.000003453 -0.000000291 30 6 -0.000000213 0.000002727 -0.000000247 31 6 -0.000000030 0.000003958 -0.000000014 32 1 0.000000636 -0.000001804 -0.000002375 33 1 -0.000000261 -0.000001620 0.000001646 34 1 0.000000054 -0.000003171 0.000000777 35 1 0.000000418 0.000002198 -0.000002588 36 1 0.000000607 0.000001336 -0.000003179 37 1 0.000000912 0.000000722 -0.000004421 38 1 -0.000000503 0.000001427 0.000001900 39 1 -0.000000280 0.000002588 0.000000468 40 1 0.000000406 -0.000002913 -0.000001016 41 1 -0.000000236 0.000002757 0.000000236 42 1 -0.000000374 -0.000004198 0.000003079 43 1 0.000000590 -0.000003404 -0.000001693 44 1 -0.000001375 0.000000428 0.000006203 45 1 0.000000414 -0.000001616 -0.000001366 46 1 -0.000000066 0.000002882 -0.000000544 47 1 0.000000161 0.000000356 -0.000000730 48 1 -0.000000325 0.000004901 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000032 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 65 DE= -2.86D-11 DEPred=-4.19D-12 R= 6.84D+00 Trust test= 6.84D+00 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00094 0.00246 0.00337 0.00392 0.00630 Eigenvalues --- 0.00820 0.00995 0.01280 0.01449 0.01610 Eigenvalues --- 0.01710 0.01871 0.01939 0.02118 0.02123 Eigenvalues --- 0.02181 0.02189 0.02208 0.02226 0.02235 Eigenvalues --- 0.02238 0.02244 0.02257 0.02284 0.02285 Eigenvalues --- 0.02301 0.02316 0.02320 0.02334 0.02500 Eigenvalues --- 0.02540 0.02611 0.03161 0.03282 0.04035 Eigenvalues --- 0.04929 0.05087 0.05159 0.05369 0.05593 Eigenvalues --- 0.05671 0.05747 0.06029 0.06378 0.06504 Eigenvalues --- 0.07535 0.08245 0.08644 0.09358 0.12491 Eigenvalues --- 0.14735 0.15229 0.15575 0.15957 0.15986 Eigenvalues --- 0.15994 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16025 0.16056 0.16076 0.16521 0.17162 Eigenvalues --- 0.18000 0.19796 0.20506 0.21879 0.22164 Eigenvalues --- 0.22655 0.22853 0.23089 0.23972 0.24065 Eigenvalues --- 0.24288 0.24495 0.24753 0.24981 0.25077 Eigenvalues --- 0.25278 0.25894 0.26530 0.27011 0.27845 Eigenvalues --- 0.28542 0.29488 0.29794 0.30216 0.31985 Eigenvalues --- 0.33072 0.33214 0.34220 0.34655 0.34974 Eigenvalues --- 0.35001 0.35052 0.35344 0.35389 0.35824 Eigenvalues --- 0.35934 0.35947 0.35981 0.36026 0.36064 Eigenvalues --- 0.36149 0.36324 0.36469 0.36529 0.36849 Eigenvalues --- 0.37552 0.41453 0.42122 0.42435 0.42990 Eigenvalues --- 0.43533 0.44919 0.45465 0.46351 0.46863 Eigenvalues --- 0.47153 0.47423 0.47982 0.48181 0.48350 Eigenvalues --- 0.48553 0.49699 0.50007 0.51594 0.52579 Eigenvalues --- 0.53551 0.53785 0.55867 0.57397 0.61458 Eigenvalues --- 0.65767 0.66565 1.28518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.45281472D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.37208487D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.88953 -0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00001 0.00001 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00001 0.00001 -0.92526 D31 1.22951 0.00000 0.00000 0.00001 0.00001 1.22952 D32 -3.00427 0.00000 0.00000 0.00001 0.00001 -3.00426 D33 -2.98642 0.00000 0.00000 0.00001 0.00001 -2.98642 D34 -0.83164 0.00000 0.00000 0.00001 0.00001 -0.83164 D35 1.21776 0.00000 0.00000 0.00001 0.00001 1.21777 D36 1.16959 0.00000 0.00000 0.00001 0.00001 1.16960 D37 -2.95881 0.00000 0.00000 0.00001 0.00001 -2.95881 D38 -0.90941 0.00000 0.00000 0.00001 0.00001 -0.90940 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79418 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00001 0.00001 -3.04000 D49 0.10128 0.00000 0.00000 0.00001 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00001 0.00001 1.18379 D51 -1.95812 0.00000 0.00000 0.00001 0.00001 -1.95812 D52 -0.93770 0.00000 0.00000 0.00001 0.00001 -0.93770 D53 2.20358 0.00000 0.00000 0.00001 0.00001 2.20359 D54 1.12645 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04741 D60 -3.11334 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84482 0.00000 0.00000 0.00003 0.00003 1.84485 D64 -1.29074 0.00000 0.00000 0.00003 0.00003 -1.29071 D65 -2.27493 0.00000 0.00000 0.00003 0.00003 -2.27490 D66 0.87270 0.00000 0.00000 0.00003 0.00003 0.87273 D67 -0.18639 0.00000 0.00000 0.00003 0.00003 -0.18636 D68 2.96124 0.00000 0.00000 0.00003 0.00003 2.96127 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00009 0.00009 -3.06997 D90 0.07124 0.00000 0.00000 0.00009 0.00009 0.07132 D91 0.07353 0.00000 0.00000 0.00009 0.00009 0.07362 D92 -3.06836 0.00000 0.00000 0.00009 0.00009 -3.06827 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13958 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13389 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00001 -0.00001 3.13457 D112 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000474 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-2.448837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564470 2.599784 2 9 0 -3.557538 -0.955157 1.729983 3 9 0 -6.923262 -0.957172 -1.512616 4 8 0 -0.782792 0.322979 -1.210303 5 7 0 -2.190445 1.985946 0.815506 6 7 0 1.565181 -1.041352 0.233717 7 7 0 -1.982608 2.729237 -0.292364 8 7 0 -3.806253 3.454652 0.810950 9 7 0 8.666970 0.761124 -1.745539 10 6 0 -1.503973 -0.181585 -0.113337 11 6 0 -0.863026 -1.542998 0.272760 12 6 0 -1.380897 0.814006 1.059655 13 6 0 -2.968596 -0.394091 -0.487065 14 6 0 -0.774516 -2.470745 -0.935619 15 6 0 0.493430 -1.360984 0.887055 16 6 0 -3.929606 -0.773085 0.443020 17 6 0 -3.407210 -0.213372 -1.795955 18 6 0 2.658343 -0.932600 1.061968 19 6 0 -5.260549 -0.969011 0.133895 20 6 0 -4.733955 -0.399472 -2.159443 21 6 0 -3.286240 2.421646 1.449508 22 6 0 2.399020 -1.179795 2.382818 23 6 0 -5.637149 -0.774498 -1.182839 24 6 0 3.955740 -0.572925 0.480579 25 6 0 -2.976644 3.597023 -0.247201 26 6 0 5.120968 -0.528798 1.253741 27 6 0 4.036948 -0.265346 -0.881487 28 6 0 6.333024 -0.185361 0.687622 29 6 0 5.244306 0.078714 -1.459301 30 6 0 6.401051 0.120887 -0.675759 31 6 0 7.651060 0.474261 -1.265721 32 1 0 -1.516364 -1.984673 1.025810 33 1 0 -0.338563 1.115776 1.145145 34 1 0 -1.705177 0.377057 1.998904 35 1 0 -0.101491 -2.047731 -1.677003 36 1 0 -1.756183 -2.607112 -1.386139 37 1 0 -0.393857 -3.444419 -0.632665 38 1 0 -1.026768 1.259104 -1.300757 39 1 0 -2.679455 0.074472 -2.539665 40 1 0 -5.971761 -1.258666 0.891702 41 1 0 -5.066927 -0.258405 -3.176670 42 1 0 -3.653678 1.968019 2.354709 43 1 0 3.073733 -1.158523 3.221086 44 1 0 -3.098645 4.356345 -1.001261 45 1 0 5.086060 -0.769014 2.306752 46 1 0 3.137183 -0.299554 -1.477108 47 1 0 7.227855 -0.154936 1.291961 48 1 0 5.298144 0.315418 -2.512033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518694 4.240062 6.279773 0.000000 5 N 4.941252 3.369763 6.040004 2.975038 0.000000 6 N 2.557699 5.337461 8.666626 3.075641 4.858779 7 N 5.852316 4.488324 6.284003 2.841170 1.350205 8 N 7.008635 4.511419 5.880382 4.799391 2.183564 9 N 9.328493 12.824332 15.686368 9.475044 11.222416 10 C 3.786681 2.865898 5.650505 1.406421 2.456051 11 C 2.829619 3.119207 6.344858 2.384907 3.809208 12 C 3.543423 2.883928 6.361718 2.398238 1.445137 13 C 4.970101 2.361556 4.124099 2.411432 2.822550 14 C 3.954052 4.140972 6.358530 2.807207 4.993334 15 C 1.743271 4.157591 7.805691 2.977144 4.290717 16 C 5.210166 1.351983 3.580555 3.719848 3.282633 17 C 6.197017 3.606256 3.605016 2.741939 3.624534 18 C 2.533473 6.251714 9.921503 4.310580 5.664751 19 C 6.520914 2.334082 2.340032 4.850404 4.315311 20 C 7.351539 4.101266 2.349995 4.127286 4.583665 21 C 5.785925 3.399275 5.780875 4.212630 1.338865 22 C 1.710317 5.996435 10.105885 5.029192 5.791509 23 C 7.462299 3.583567 1.340227 4.976946 4.846979 24 C 3.971408 7.626038 11.066759 5.110325 6.666003 25 C 6.972064 4.996903 6.157739 4.057083 2.083992 26 C 4.692398 8.702014 12.365262 6.453791 7.744207 27 C 4.963129 8.060511 11.000143 4.866636 6.835827 28 C 6.063434 9.975084 13.459786 7.382097 8.796616 29 C 6.277310 9.418752 12.211700 6.037183 8.005487 30 C 6.748422 10.301406 13.394023 7.206537 8.917181 31 C 8.171207 11.689745 14.646529 8.435391 10.172115 32 H 2.788451 2.392102 6.060851 3.295996 4.032919 33 H 3.236898 3.872028 7.397233 2.524678 2.072516 34 H 3.184701 2.297467 6.429569 3.339570 2.055345 35 H 4.386785 4.974488 6.910347 2.510427 5.181398 36 H 4.820699 3.960309 5.425588 3.092545 5.111947 37 H 3.909452 4.667698 7.042289 3.831216 5.900321 38 H 5.131472 4.526934 6.302808 0.971615 2.522105 39 H 6.390513 4.478957 4.486537 2.329439 3.892305 40 H 6.938939 2.573578 2.603267 5.817682 4.983138 41 H 8.298890 5.180633 2.589078 4.749571 5.408209 42 H 5.648180 2.990733 5.848344 4.863893 2.123797 43 H 2.442510 6.799889 11.062928 6.058452 6.586810 44 H 7.925295 5.990186 6.566782 4.655633 3.121579 45 H 4.421380 8.664820 12.603444 6.928604 7.922194 46 H 4.892385 7.452150 10.081977 3.978057 6.234037 47 H 6.760359 10.823905 14.448645 8.405962 9.670303 48 H 7.097902 9.901119 12.328060 6.218709 8.363142 6 7 8 9 10 6 N 0.000000 7 N 5.203931 0.000000 8 N 7.028481 2.251491 0.000000 9 N 7.589585 10.926971 13.014301 0.000000 10 C 3.206142 2.955339 4.401934 10.344122 0.000000 11 C 2.479790 4.452507 5.824838 10.010162 1.553489 12 C 3.578253 2.420356 3.594053 10.432236 1.543457 13 C 4.636120 3.281046 4.147208 11.760302 1.526419 14 C 2.980719 5.377088 6.881298 10.012123 2.539390 15 C 1.295247 4.924602 6.456270 8.845375 2.526140 16 C 5.505311 4.074046 4.245510 12.877007 2.557949 17 C 5.434131 3.598504 4.517698 12.113546 2.540576 18 C 1.375802 6.064790 7.816776 6.845028 4.389787 19 C 6.826843 4.960205 4.705547 14.159853 3.846171 20 C 6.768924 4.565602 4.953599 13.457455 3.829727 21 C 6.083320 2.197314 1.321087 12.483786 3.520764 22 C 2.309349 6.452580 7.902802 7.752271 4.739258 23 C 7.345161 5.140504 5.021263 14.397312 4.310281 24 C 2.448498 6.838545 8.750947 5.378753 5.505847 25 C 6.509529 1.320303 1.352110 12.077297 4.057655 26 C 3.734539 7.966556 9.785664 4.820136 6.773426 27 C 2.820550 6.749048 8.844124 4.820512 5.594540 28 C 4.865293 8.865945 10.773571 3.501916 7.877821 29 C 4.202002 7.785583 9.922884 3.501749 6.886120 30 C 5.056045 8.788413 10.840357 2.586257 7.930776 31 C 6.448513 9.941825 12.019372 1.159565 9.250553 32 H 3.318612 4.916901 5.905592 10.905048 2.132823 33 H 3.017970 2.715247 4.196057 9.464749 2.150605 34 H 3.977814 3.295395 3.911183 11.034029 2.194112 35 H 2.727901 5.317447 7.084588 9.207621 2.809716 36 H 4.013352 5.451993 6.765720 10.959758 2.750784 37 H 3.219188 6.383883 7.831069 10.051053 3.485418 38 H 3.790106 2.022814 4.123745 9.716707 1.926986 39 H 5.191689 3.547356 4.891003 11.394889 2.708208 40 H 7.568729 5.763569 5.187611 15.010898 4.704396 41 H 7.498573 5.172838 5.592602 13.845849 4.699421 42 H 6.386815 3.221634 2.148615 13.040974 3.915774 43 H 3.348707 7.281867 8.626955 7.722482 5.747014 44 H 7.239583 2.096558 2.144263 12.325148 4.891237 45 H 4.094904 8.304170 9.957410 5.620080 7.044887 46 H 2.438929 6.065431 8.218308 5.636989 4.838813 47 H 5.828507 9.780653 11.619468 3.483766 8.844229 48 H 4.828559 7.985161 10.187592 3.483556 7.229768 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524407 0.000000 14 C 1.526017 3.890810 3.054125 0.000000 15 C 1.500153 2.876365 3.848210 2.482216 0.000000 16 C 3.166333 3.065128 1.390048 3.838917 4.483976 17 C 3.538412 3.649104 1.392205 3.573092 4.871401 18 C 3.659982 4.400692 5.861053 4.259197 2.213810 19 C 4.436999 4.368968 2.443189 4.850109 5.816285 20 C 4.712468 4.803969 2.431742 4.633042 6.126273 21 C 4.793236 2.523257 3.432141 5.994421 5.376854 22 C 3.901949 4.473675 6.137171 4.769686 2.429281 23 C 5.049912 5.066340 2.783879 5.155926 6.497109 24 C 4.919831 5.544241 6.993909 5.289864 3.574052 25 C 5.581896 3.464025 3.998324 6.491617 6.157093 26 C 6.148098 6.641915 8.275844 6.581882 4.716047 27 C 5.193691 5.855432 7.017820 5.293099 4.109098 28 C 7.334740 7.787279 9.377825 7.640354 5.960094 29 C 6.552060 7.125947 8.283753 6.557454 5.490805 30 C 7.512324 8.003174 9.385686 7.633665 6.287950 31 C 8.884025 9.332687 10.683512 8.931536 7.696378 32 H 1.090418 2.802160 2.632056 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169264 2.625484 34 H 2.715769 1.085482 2.893258 4.193749 3.015107 35 H 2.153199 4.161215 3.517210 1.086993 2.720284 36 H 2.163796 4.222178 2.678757 1.088685 3.432347 37 H 2.157618 4.687470 3.994369 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756158 3.736628 39 H 3.718247 3.897212 2.125164 3.560883 4.885708 40 H 5.153941 5.039862 3.415770 5.640886 6.466003 41 H 5.587623 5.716934 3.413997 5.323679 6.974749 42 H 4.944643 2.859099 3.758268 6.230446 5.516773 43 H 4.933408 5.329764 7.130532 5.814563 3.485205 44 H 6.436099 4.443670 4.779953 7.212145 7.011177 45 H 6.334651 6.773680 8.533667 6.910514 4.843368 46 H 4.539808 5.299833 6.186248 4.506514 3.702071 47 H 8.272112 8.666223 10.353248 8.623400 6.853538 48 H 7.012046 7.590463 8.540661 6.864764 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618882 6.743585 0.000000 19 C 1.380346 2.780320 7.973173 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410755 4.182223 6.836609 4.138272 4.804073 22 C 6.631721 7.218616 1.368576 7.985680 8.492371 23 C 2.357779 2.379790 8.595309 1.383275 1.382085 24 C 7.887975 7.715239 1.466499 9.231309 9.083535 25 C 4.525747 4.135594 7.347413 5.119582 4.766213 26 C 9.090095 9.062557 2.502869 10.451016 10.430055 27 C 8.091854 7.500296 2.474428 9.379211 8.864531 28 C 10.282354 10.051919 3.768525 11.633213 11.429332 29 C 9.407712 8.662989 3.750568 10.676516 10.014218 30 C 10.429445 9.877679 4.258802 11.740372 11.245464 31 C 11.772318 11.092308 5.685474 13.067196 12.447921 32 H 2.762485 3.830818 4.305385 3.980704 4.797040 33 H 4.117810 4.453459 3.631007 5.440120 5.704011 34 H 2.948167 4.200772 4.651167 4.234481 5.202725 35 H 4.557815 3.782432 4.045017 5.573048 4.940569 36 H 3.381308 2.936635 5.318388 4.156256 3.786661 37 H 4.560114 4.568720 4.300806 5.513615 5.517174 38 H 3.949306 2.842518 4.895516 4.994760 4.151078 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637939 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353259 4.695448 7.065860 4.017486 5.210526 43 H 7.544068 8.250250 2.210291 8.889709 9.512426 44 H 5.393282 4.648555 8.085342 5.858482 5.160757 45 H 9.206288 9.448628 2.733141 10.574197 10.794265 46 H 7.338299 6.552722 2.660252 8.577028 7.901290 47 H 11.206772 11.074441 4.640916 12.568376 12.452184 48 H 9.750310 8.750746 4.615147 10.960688 10.063717 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761445 8.801033 0.000000 24 C 7.896364 2.531834 9.738127 0.000000 25 C 2.087147 7.657202 5.202298 8.122567 0.000000 26 C 8.912048 3.017882 11.033329 1.399100 9.211218 27 C 8.141410 3.764932 9.692172 1.398722 8.031855 28 C 9.995359 4.397610 12.129746 2.417550 10.092088 29 C 9.312397 4.943823 10.918355 2.418300 9.023952 30 C 10.181054 5.202203 12.082098 2.792497 10.010412 31 C 11.436315 6.605427 13.347013 4.219188 11.123719 32 H 4.767351 4.221319 4.829443 5.677520 5.908325 33 H 3.238323 3.780984 6.088321 4.662017 3.880036 34 H 2.642337 4.406314 5.187482 5.937488 4.126718 35 H 6.316093 4.846444 5.701651 4.826110 6.494158 36 H 5.972468 5.788608 4.296708 6.344180 6.424795 37 H 6.863821 4.692741 5.909592 5.329520 7.510078 38 H 3.744420 5.590436 5.040342 5.599543 3.221469 39 H 4.668074 7.182961 3.362987 7.318935 4.213321 40 H 4.589974 8.502918 2.156410 9.959646 5.817692 41 H 5.635161 9.353996 2.137023 9.740787 5.274030 42 H 1.077115 6.822366 4.895896 8.238447 3.143559 43 H 7.510350 1.076282 9.768392 2.937898 8.441048 44 H 3.128021 8.504419 5.727348 8.732578 1.077061 45 H 9.000589 2.719322 11.276723 2.156613 9.517991 46 H 7.565077 4.027249 8.792102 2.139464 7.353562 47 H 10.826348 5.055488 13.115518 3.397027 10.980802 48 H 9.686158 5.882189 11.069566 3.398077 9.185342 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381130 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397776 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798948 6.118263 8.060073 7.492664 8.367448 33 H 5.702885 5.015958 6.812662 6.247165 7.051801 34 H 6.926189 6.456108 8.163850 7.768109 8.539928 35 H 6.178227 4.575634 7.103721 5.757318 6.927370 36 H 7.653989 6.268884 8.694862 7.498390 8.630590 37 H 6.517105 5.458979 7.590490 6.699602 7.673593 38 H 6.893237 5.304806 7.759296 6.383168 7.540468 39 H 8.694852 6.926406 9.576412 7.997074 9.269946 40 H 11.122608 10.212989 12.353192 11.537589 12.547772 41 H 11.112824 9.388742 12.037316 10.458707 11.743634 42 H 9.189159 8.637512 10.351349 9.863583 10.662701 43 H 2.908294 4.307744 4.241281 5.305485 5.281415 44 H 9.824036 8.502416 10.603575 9.386840 10.406214 45 H 1.080627 3.393992 2.125359 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.387000 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764176 0.000000 33 H 8.370059 3.318771 0.000000 34 H 9.909914 2.561314 1.772638 0.000000 35 H 8.162821 3.051400 4.245998 4.686544 0.000000 36 H 9.899776 2.502487 4.719845 4.512913 1.770738 37 H 8.970925 2.478188 4.894797 4.821658 1.768292 38 H 8.713318 4.021779 2.544918 3.482242 3.454396 39 H 10.416444 4.278489 4.487974 4.651815 3.448743 40 H 13.901034 4.516153 6.118425 4.701619 6.456078 41 H 12.881604 5.766051 6.551632 6.204172 5.486916 42 H 11.963942 4.685922 3.630337 2.540554 6.708128 43 H 6.614329 5.154682 4.596274 5.166208 5.904576 44 H 11.432265 6.842597 4.767221 5.174696 7.102939 45 H 4.570286 6.834519 5.859037 6.894139 6.664541 46 H 4.584600 5.546145 4.578229 5.999076 3.685796 47 H 2.667719 8.937569 7.673784 8.976739 8.131220 48 H 2.667347 8.015252 6.766682 8.330597 5.952966 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935347 4.792708 0.000000 39 H 3.061690 4.609035 2.381096 0.000000 40 H 4.977747 6.181766 5.966489 4.938706 0.000000 41 H 4.436604 6.201632 4.705822 2.493312 4.286128 42 H 6.206952 6.988943 4.556934 5.337558 4.233839 43 H 6.830301 5.665765 6.565523 8.234422 9.341146 44 H 7.102117 8.264602 3.738352 4.569118 6.585320 45 H 7.989514 6.769597 7.382009 9.192521 11.158743 46 H 5.410926 4.803280 4.449607 5.924711 9.460656 47 H 9.690115 8.521465 8.767012 10.624913 13.251728 48 H 7.718312 7.075823 6.508628 7.981284 11.877454 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392875 7.468864 0.000000 44 H 5.468313 4.156283 9.291944 0.000000 45 H 11.550402 9.158421 2.244368 10.207921 0.000000 46 H 8.378403 8.120376 4.776493 7.796755 4.282068 47 H 13.082089 11.137510 4.688864 11.499875 2.448301 48 H 10.402198 10.322373 6.323699 9.440211 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473664 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900733 0.0620335 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4079530836 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3681368719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000004 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2023. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 809 239. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 5 cycles NFock= 5 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000599 -0.000003311 -0.000002042 2 9 0.000000371 -0.000003343 -0.000000876 3 9 0.000000139 0.000000014 -0.000000505 4 8 -0.000000192 0.000001338 0.000000590 5 7 -0.000000559 -0.000001816 0.000002738 6 7 0.000000306 0.000000163 -0.000001331 7 7 -0.000000713 -0.000000129 0.000004026 8 7 -0.000001003 -0.000002111 0.000005089 9 7 -0.000000363 0.000004845 0.000000351 10 6 0.000000072 -0.000000241 0.000000014 11 6 0.000000411 -0.000000571 -0.000001730 12 6 -0.000000114 -0.000001730 0.000001367 13 6 -0.000000014 -0.000000210 -0.000000229 14 6 0.000000613 0.000000931 -0.000003168 15 6 0.000000473 -0.000000928 -0.000001737 16 6 0.000000204 -0.000001769 -0.000000414 17 6 -0.000000109 0.000001426 0.000000174 18 6 0.000000247 -0.000000725 -0.000001366 19 6 0.000000360 -0.000001698 -0.000000620 20 6 -0.000000113 0.000001491 0.000000031 21 6 -0.000000521 -0.000002843 0.000003665 22 6 0.000000530 -0.000002435 -0.000001622 23 6 0.000000048 -0.000000051 -0.000000518 24 6 0.000000222 0.000000477 -0.000000941 25 6 -0.000001189 -0.000000705 0.000005287 26 6 0.000000326 -0.000000158 -0.000001047 27 6 0.000000007 0.000002350 -0.000000781 28 6 0.000000038 0.000000889 -0.000000588 29 6 -0.000000175 0.000003439 -0.000000162 30 6 -0.000000085 0.000002790 -0.000000404 31 6 -0.000000461 0.000003810 0.000000157 32 1 0.000000671 -0.000001810 -0.000002397 33 1 -0.000000233 -0.000001643 0.000001715 34 1 -0.000000011 -0.000003202 0.000000731 35 1 0.000000421 0.000002202 -0.000002613 36 1 0.000000628 0.000001338 -0.000003166 37 1 0.000000901 0.000000736 -0.000004428 38 1 -0.000000588 0.000001395 0.000001941 39 1 -0.000000263 0.000002627 0.000000493 40 1 0.000000402 -0.000002931 -0.000001002 41 1 -0.000000254 0.000002767 0.000000231 42 1 -0.000000427 -0.000004168 0.000003086 43 1 0.000000600 -0.000003389 -0.000001677 44 1 -0.000001356 0.000000412 0.000006224 45 1 0.000000422 -0.000001604 -0.000001351 46 1 -0.000000039 0.000002860 -0.000000533 47 1 0.000000122 0.000000369 -0.000000717 48 1 -0.000000351 0.000004852 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000047 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 66 DE= -3.64D-12 DEPred=-2.45D-11 R= 1.49D-01 Trust test= 1.49D-01 RLast= 1.97D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00231 0.00334 0.00353 0.00621 Eigenvalues --- 0.00834 0.00995 0.01287 0.01445 0.01610 Eigenvalues --- 0.01720 0.01870 0.01934 0.02118 0.02123 Eigenvalues --- 0.02180 0.02189 0.02206 0.02226 0.02235 Eigenvalues --- 0.02239 0.02245 0.02257 0.02282 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02501 Eigenvalues --- 0.02541 0.02616 0.03162 0.03285 0.04051 Eigenvalues --- 0.04931 0.05117 0.05169 0.05359 0.05588 Eigenvalues --- 0.05673 0.05748 0.06020 0.06409 0.06520 Eigenvalues --- 0.07526 0.08261 0.08617 0.09384 0.12488 Eigenvalues --- 0.14820 0.15221 0.15571 0.15953 0.15987 Eigenvalues --- 0.15994 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16025 0.16056 0.16080 0.16521 0.17159 Eigenvalues --- 0.18068 0.19830 0.20658 0.21891 0.22164 Eigenvalues --- 0.22764 0.22863 0.23078 0.24011 0.24048 Eigenvalues --- 0.24265 0.24508 0.24754 0.24982 0.25083 Eigenvalues --- 0.25264 0.25888 0.26545 0.27095 0.27930 Eigenvalues --- 0.28592 0.29467 0.29844 0.30359 0.32119 Eigenvalues --- 0.33071 0.33257 0.34233 0.34655 0.34972 Eigenvalues --- 0.34999 0.35055 0.35356 0.35393 0.35816 Eigenvalues --- 0.35935 0.35947 0.35984 0.36027 0.36063 Eigenvalues --- 0.36147 0.36322 0.36466 0.36530 0.36856 Eigenvalues --- 0.37570 0.41462 0.42160 0.42459 0.42991 Eigenvalues --- 0.43538 0.44961 0.45599 0.46346 0.46830 Eigenvalues --- 0.47130 0.47424 0.47921 0.48181 0.48349 Eigenvalues --- 0.48544 0.49672 0.50066 0.51591 0.52608 Eigenvalues --- 0.53554 0.53776 0.55871 0.57397 0.61587 Eigenvalues --- 0.65759 0.66631 1.28523 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.64636781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52065 0.47935 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003528 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 0.00000 -0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 -0.00000 0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 0.00000 2.07563 A47 2.20751 0.00000 -0.00000 0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 -0.00000 0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 -0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 -0.00000 0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 0.00000 3.13792 D5 -2.88953 0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 -0.00000 0.00000 0.00001 0.00001 1.97096 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 0.00000 -0.00000 0.00000 -0.00000 -0.00462 D21 3.13133 0.00000 -0.00000 0.00000 0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92526 -0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22952 -0.00000 -0.00000 -0.00000 -0.00000 1.22951 D32 -3.00426 -0.00000 -0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 -0.00000 -0.00000 -0.83164 D35 1.21777 -0.00000 -0.00000 -0.00000 -0.00000 1.21776 D36 1.16960 -0.00000 -0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90940 -0.00000 -0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79418 -0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10128 D50 1.18379 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20359 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D59 1.04741 0.00000 -0.00000 -0.00000 -0.00000 1.04741 D60 -3.11334 -0.00000 -0.00000 0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 -0.00000 -0.00000 1.07045 D62 -1.02361 -0.00000 -0.00000 0.00000 -0.00000 -1.02361 D63 1.84485 -0.00000 -0.00001 -0.00000 -0.00002 1.84483 D64 -1.29071 -0.00000 -0.00001 -0.00000 -0.00002 -1.29073 D65 -2.27490 -0.00000 -0.00001 -0.00000 -0.00002 -2.27491 D66 0.87273 -0.00000 -0.00001 -0.00000 -0.00002 0.87271 D67 -0.18636 -0.00000 -0.00001 -0.00000 -0.00002 -0.18637 D68 2.96127 -0.00000 -0.00001 -0.00000 -0.00002 2.96125 D69 0.00562 -0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 -0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 -0.00000 0.00000 -0.00000 3.13577 D78 -0.00300 0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D88 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.06997 -0.00000 -0.00004 0.00000 -0.00004 -3.07001 D90 0.07132 -0.00000 -0.00004 0.00000 -0.00004 0.07128 D91 0.07362 -0.00000 -0.00004 0.00000 -0.00004 0.07358 D92 -3.06827 -0.00000 -0.00005 0.00000 -0.00004 -3.06831 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13958 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00001 0.00000 -0.00001 0.00740 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13389 0.00000 -0.00000 0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 -0.00000 0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13893 -0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.848081D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564446 2.599780 2 9 0 -3.557541 -0.955182 1.729974 3 9 0 -6.923257 -0.957179 -1.512633 4 8 0 -0.782795 0.323001 -1.210293 5 7 0 -2.190465 1.985944 0.815526 6 7 0 1.565186 -1.041345 0.233711 7 7 0 -1.982630 2.729243 -0.292339 8 7 0 -3.806277 3.454644 0.810981 9 7 0 8.666991 0.761071 -1.745548 10 6 0 -1.503976 -0.181576 -0.113334 11 6 0 -0.863021 -1.542988 0.272754 12 6 0 -1.380910 0.814006 1.059668 13 6 0 -2.968597 -0.394087 -0.487067 14 6 0 -0.774507 -2.470726 -0.935631 15 6 0 0.493434 -1.360971 0.887050 16 6 0 -3.929607 -0.773098 0.443012 17 6 0 -3.407209 -0.213355 -1.795956 18 6 0 2.658347 -0.932588 1.061963 19 6 0 -5.260548 -0.969027 0.133881 20 6 0 -4.733952 -0.399459 -2.159449 21 6 0 -3.286260 2.421636 1.449532 22 6 0 2.399021 -1.179773 2.382815 23 6 0 -5.637146 -0.774501 -1.182851 24 6 0 3.955747 -0.572924 0.480574 25 6 0 -2.976670 3.597025 -0.247169 26 6 0 5.120965 -0.528748 1.253748 27 6 0 4.036969 -0.265407 -0.881505 28 6 0 6.333024 -0.185324 0.687629 29 6 0 5.244331 0.078639 -1.459321 30 6 0 6.401065 0.120861 -0.675766 31 6 0 7.651077 0.474219 -1.265729 32 1 0 -1.516357 -1.984672 1.025801 33 1 0 -0.338579 1.115782 1.145165 34 1 0 -1.705192 0.377046 1.998911 35 1 0 -0.101486 -2.047703 -1.677014 36 1 0 -1.756174 -2.607096 -1.386151 37 1 0 -0.393841 -3.444399 -0.632684 38 1 0 -1.026779 1.259125 -1.300741 39 1 0 -2.679454 0.074502 -2.539660 40 1 0 -5.971760 -1.258695 0.891684 41 1 0 -5.066923 -0.258381 -3.176675 42 1 0 -3.653696 1.968002 2.354730 43 1 0 3.073733 -1.158499 3.221084 44 1 0 -3.098675 4.356351 -1.001224 45 1 0 5.086047 -0.768911 2.306771 46 1 0 3.137212 -0.299652 -1.477136 47 1 0 7.227847 -0.154860 1.291977 48 1 0 5.298178 0.315294 -2.512063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433320 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518683 4.240063 6.279773 0.000000 5 N 4.941236 3.369767 6.040001 2.975038 0.000000 6 N 2.557699 5.337467 8.666629 3.075646 4.858795 7 N 5.852299 4.488327 6.283997 2.841170 1.350205 8 N 7.008619 4.511428 5.880385 4.799394 2.183564 9 N 9.328493 12.824350 15.686379 9.475065 11.222467 10 C 3.786673 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543408 2.883931 6.361716 2.398239 1.445137 13 C 4.970097 2.361557 4.124099 2.411432 2.822549 14 C 3.954058 4.140967 6.358529 2.807208 4.993334 15 C 1.743271 4.157594 7.805692 2.977141 4.290719 16 C 5.210163 1.351983 3.580555 3.719849 3.282634 17 C 6.197013 3.606257 3.605016 2.741939 3.624530 18 C 2.533473 6.251721 9.921506 4.310581 5.664762 19 C 6.520913 2.334081 2.340032 4.850404 4.315310 20 C 7.351537 4.101266 2.349995 4.127286 4.583661 21 C 5.785910 3.399285 5.780879 4.212633 1.338865 22 C 1.710317 5.996438 10.105886 5.029185 5.791505 23 C 7.462299 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626049 11.066764 5.110332 6.666027 25 C 6.972048 4.996908 6.157737 4.057084 2.083992 26 C 4.692397 8.702017 12.365262 6.453786 7.744205 27 C 4.963131 8.060533 11.000156 4.866667 6.835892 28 C 6.063433 9.975091 13.459788 7.382098 8.796625 29 C 6.277311 9.418775 12.211714 6.037215 8.005556 30 C 6.748423 10.301422 13.394032 7.206554 8.917223 31 C 8.171207 11.689763 14.646538 8.435410 10.172162 32 H 2.788452 2.392100 6.060855 3.295995 4.032918 33 H 3.236877 3.872029 7.397232 2.524681 2.072517 34 H 3.184690 2.297467 6.429565 3.339570 2.055344 35 H 4.386791 4.974483 6.910342 2.510427 5.181398 36 H 4.820704 3.960300 5.425585 3.092549 5.111947 37 H 3.909464 4.667693 7.042290 3.831217 5.900321 38 H 5.131459 4.526935 6.302805 0.971615 2.522106 39 H 6.390508 4.478958 4.486537 2.329439 3.892299 40 H 6.938940 2.573578 2.603267 5.817682 4.983139 41 H 8.298888 5.180633 2.589078 4.749571 5.408204 42 H 5.648167 2.990747 5.848351 4.863896 2.123798 43 H 2.442510 6.799893 11.062930 6.058444 6.586806 44 H 7.925278 5.990190 6.566778 4.655633 3.121579 45 H 4.421379 8.664814 12.603439 6.928587 7.922163 46 H 4.892388 7.452180 10.081996 3.978110 6.234131 47 H 6.760358 10.823907 14.448644 8.405956 9.670297 48 H 7.097904 9.901149 12.328079 6.218754 8.363234 6 7 8 9 10 6 N 0.000000 7 N 5.203946 0.000000 8 N 7.028497 2.251491 0.000000 9 N 7.589586 10.927029 13.014361 0.000000 10 C 3.206149 2.955338 4.401937 10.344142 0.000000 11 C 2.479790 4.452506 5.824841 10.010163 1.553489 12 C 3.578269 2.420356 3.594054 10.432275 1.543457 13 C 4.636125 3.281043 4.147212 11.760318 1.526419 14 C 2.980713 5.377087 6.881301 10.012111 2.539390 15 C 1.295247 4.924602 6.456273 8.845376 2.526140 16 C 5.505316 4.074046 4.245517 12.877024 2.557949 17 C 5.434135 3.598496 4.517698 12.113561 2.540576 18 C 1.375802 6.064801 7.816787 6.845028 4.389791 19 C 6.826847 4.960203 4.705554 14.159868 3.846171 20 C 6.768927 4.565594 4.953600 13.457467 3.829727 21 C 6.083336 2.197314 1.321087 12.483839 3.520767 22 C 2.309349 6.452575 7.902797 7.752271 4.739255 23 C 7.345164 5.140498 5.021267 14.397324 4.310281 24 C 2.448498 6.838570 8.750972 5.378753 5.505856 25 C 6.509545 1.320303 1.352110 12.077360 4.057655 26 C 3.734541 7.966552 9.785658 4.820136 6.773424 27 C 2.820550 6.749120 8.844196 4.820511 5.594567 28 C 4.865295 8.865954 10.773579 3.501916 7.877824 29 C 4.202003 7.785661 9.922963 3.501749 6.886148 30 C 5.056046 8.788460 10.840404 2.586257 7.930792 31 C 6.448514 9.941878 12.019427 1.159565 9.250572 32 H 3.318611 4.916900 5.905594 10.905047 2.132823 33 H 3.017990 2.715250 4.196056 9.464795 2.150606 34 H 3.977831 3.295395 3.911182 11.034067 2.194111 35 H 2.727897 5.317446 7.084590 9.207611 2.809715 36 H 4.013347 5.451992 6.765723 10.959748 2.750784 37 H 3.219177 6.383882 7.831072 10.051026 3.485418 38 H 3.790117 2.022814 4.123747 9.716743 1.926986 39 H 5.191693 3.547346 4.891001 11.394903 2.708208 40 H 7.568733 5.763568 5.187619 15.010912 4.704396 41 H 7.498575 5.172829 5.592601 13.845859 4.699421 42 H 6.386831 3.221634 2.148615 13.041023 3.915778 43 H 3.348707 7.281860 8.626948 7.722482 5.747011 44 H 7.239598 2.096557 2.144263 12.325216 4.891237 45 H 4.094907 8.304135 9.957371 5.620080 7.044875 46 H 2.438929 6.065537 8.218410 5.636988 4.838855 47 H 5.828509 9.780645 11.619457 3.483766 8.844227 48 H 4.828559 7.985268 10.187701 3.483556 7.229805 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054124 0.000000 15 C 1.500153 2.876367 3.848210 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838913 4.483977 17 C 3.538414 3.649102 1.392205 3.573094 4.871402 18 C 3.659982 4.400704 5.861056 4.259194 2.213810 19 C 4.436999 4.368967 2.443189 4.850106 5.816287 20 C 4.712471 4.803967 2.431742 4.633043 6.126274 21 C 4.793238 2.523257 3.432145 5.994423 5.376857 22 C 3.901949 4.473673 6.137170 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155924 6.497111 24 C 4.919832 5.544262 6.993916 5.289857 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641915 8.275843 6.581888 4.716047 27 C 5.193692 5.855485 7.017842 5.293077 4.109098 28 C 7.334742 7.787288 9.377828 7.640355 5.960094 29 C 6.552061 7.126001 8.283775 6.557432 5.490806 30 C 7.512326 8.003207 9.385700 7.633655 6.287951 31 C 8.884027 9.332724 10.683528 8.931525 7.696378 32 H 1.090418 2.802158 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625486 34 H 2.715769 1.085482 2.893255 4.193748 3.015112 35 H 2.153199 4.161217 3.517207 1.086993 2.720285 36 H 2.163796 4.222178 2.678756 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427977 2.676908 3.756159 3.736627 39 H 3.718249 3.897210 2.125164 3.560887 4.885708 40 H 5.153941 5.039862 3.415770 5.640881 6.466005 41 H 5.587626 5.716931 3.413998 5.323681 6.974750 42 H 4.944647 2.859099 3.758275 6.230450 5.516777 43 H 4.933408 5.329760 7.130530 5.814565 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334653 6.773657 8.533658 6.910530 4.843370 46 H 4.539809 5.299909 6.186280 4.506477 3.702072 47 H 8.272114 8.666221 10.353247 8.623407 6.853539 48 H 7.012047 7.590534 8.540692 6.864732 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618887 6.743587 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410762 4.182224 6.836621 4.138278 4.804075 22 C 6.631723 7.218614 1.368576 7.985682 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887984 7.715245 1.466499 9.231316 9.083540 25 C 4.525749 4.135590 7.347424 5.119583 4.766208 26 C 9.090096 9.062555 2.502870 10.451017 10.430054 27 C 8.091874 7.500314 2.474429 9.379228 8.864546 28 C 10.282359 10.051921 3.768525 11.633217 11.429334 29 C 9.407733 8.663009 3.750569 10.676534 10.014234 30 C 10.429458 9.877690 4.258802 11.740384 11.245473 31 C 11.772334 11.092321 5.685474 13.067209 12.447932 32 H 2.762486 3.830822 4.305385 3.980707 4.797045 33 H 4.117811 4.453458 3.631020 5.440120 5.704011 34 H 2.948164 4.200768 4.651181 4.234478 5.202721 35 H 4.557810 3.782430 4.045015 5.573043 4.940566 36 H 3.381301 2.936639 5.318386 4.156249 3.786663 37 H 4.560111 4.568723 4.300799 5.513613 5.517177 38 H 3.949305 2.842513 4.895521 4.994758 4.151074 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637944 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353270 4.695452 7.065872 4.017497 5.210532 43 H 7.544069 8.250248 2.210291 8.889711 9.512425 44 H 5.393284 4.648549 8.085352 5.858482 5.160751 45 H 9.206282 9.448619 2.733142 10.574192 10.794258 46 H 7.338327 6.552750 2.660253 8.577052 7.901312 47 H 11.206772 11.074438 4.640916 12.568376 12.452181 48 H 9.750337 8.750774 4.615147 10.960712 10.063740 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761449 8.801034 0.000000 24 C 7.896388 2.531834 9.738132 0.000000 25 C 2.087146 7.657197 5.202295 8.122592 0.000000 26 C 8.912044 3.017881 11.033329 1.399100 9.211213 27 C 8.141475 3.764934 9.692187 1.398722 8.031930 28 C 9.995367 4.397609 12.129748 2.417550 10.092097 29 C 9.312467 4.943824 10.918371 2.418300 9.024035 30 C 10.181097 5.202204 12.082108 2.792497 10.010461 31 C 11.436364 6.605427 13.347024 4.219188 11.123776 32 H 4.767353 4.221319 4.829447 5.677519 5.908326 33 H 3.238320 3.780979 6.088320 4.662043 3.880037 34 H 2.642336 4.406318 5.187479 5.937510 4.126717 35 H 6.316095 4.846447 5.701646 4.826106 6.494158 36 H 5.972471 5.788609 4.296706 6.344175 6.424796 37 H 6.863824 4.692744 5.909592 5.329506 7.510079 38 H 3.744422 5.590431 5.040339 5.599559 3.221470 39 H 4.668073 7.182958 3.362987 7.318940 4.213315 40 H 4.589982 8.502922 2.156410 9.959653 5.817694 41 H 5.635161 9.353994 2.137023 9.740790 5.274023 42 H 1.077115 6.822364 4.895904 8.238470 3.143558 43 H 7.510345 1.076282 9.768393 2.937898 8.441041 44 H 3.128021 8.504413 5.727344 8.732603 1.077061 45 H 9.000554 2.719320 11.276718 2.156613 9.517952 46 H 7.565170 4.027252 8.792124 2.139464 7.353670 47 H 10.826339 5.055486 13.115517 3.397027 10.980792 48 H 9.686253 5.882191 11.069588 3.398077 9.185457 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492662 8.367447 33 H 5.702884 5.016024 6.812672 6.247231 7.051841 34 H 6.926193 6.456157 8.163862 7.768158 8.539961 35 H 6.178234 4.575612 7.103725 5.757297 6.927362 36 H 7.653994 6.268866 8.694864 7.498372 8.630582 37 H 6.517111 5.458936 7.590488 6.699560 7.673571 38 H 6.893232 5.304856 7.759300 6.383221 7.540498 39 H 8.694849 6.926425 9.576412 7.997094 9.269956 40 H 11.122610 10.213005 12.353197 11.537607 12.547784 41 H 11.112822 9.388755 12.037316 10.458721 11.743642 42 H 9.189156 8.637572 10.351358 9.863648 10.662741 43 H 2.908291 4.307746 4.241279 5.305487 5.281415 44 H 9.824030 8.502493 10.603583 9.386928 10.406265 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370103 3.318768 0.000000 34 H 9.909950 2.561311 1.772637 0.000000 35 H 8.162811 3.051400 4.246003 4.686545 0.000000 36 H 9.899766 2.502486 4.719847 4.512909 1.770738 37 H 8.970899 2.478189 4.894799 4.821658 1.768292 38 H 8.713351 4.021779 2.544922 3.482243 3.454396 39 H 10.416456 4.278494 4.487973 4.651811 3.448744 40 H 13.901048 4.516154 6.118425 4.701617 6.456071 41 H 12.881613 5.766056 6.551631 6.204167 5.486914 42 H 11.963988 4.685926 3.630334 2.540553 6.708132 43 H 6.614329 5.154682 4.596266 5.166210 5.904579 44 H 11.432326 6.842597 4.767222 5.174695 7.102939 45 H 4.570286 6.834522 5.859007 6.894123 6.664559 46 H 4.584599 5.546142 4.578323 5.999142 3.685756 47 H 2.667720 8.937571 7.673780 8.976741 8.131229 48 H 2.667347 8.015249 6.766767 8.330660 5.952935 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935349 4.792708 0.000000 39 H 3.061699 4.609040 2.381089 0.000000 40 H 4.977739 6.181762 5.966488 4.938706 0.000000 41 H 4.436609 6.201636 4.705817 2.493313 4.286128 42 H 6.206956 6.988947 4.556936 5.337560 4.233852 43 H 6.830303 5.665769 6.565516 8.234417 9.341150 44 H 7.102117 8.264602 3.738352 4.569110 6.585322 45 H 7.989529 6.769624 7.381986 9.192510 11.158739 46 H 5.410896 4.803215 4.449688 5.924741 9.460679 47 H 9.690122 8.521475 8.767006 10.624908 13.251729 48 H 7.718285 7.075765 6.508702 7.981314 11.877476 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392873 7.468860 0.000000 44 H 5.468304 4.156283 9.291936 0.000000 45 H 11.550395 9.158389 2.244361 10.207880 0.000000 46 H 8.378423 8.120461 4.776497 7.796867 4.282069 47 H 13.082085 11.137503 4.688861 11.499863 2.448300 48 H 10.402218 10.322459 6.323702 9.440335 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4070059294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3671897278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 542. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 542. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 2250 2035. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000664 -0.000003259 -0.000001990 2 9 0.000000389 -0.000003336 -0.000000871 3 9 0.000000101 0.000000005 -0.000000532 4 8 -0.000000224 0.000001398 0.000000633 5 7 -0.000000543 -0.000001746 0.000003022 6 7 0.000000314 0.000000127 -0.000001377 7 7 -0.000000841 -0.000000201 0.000003955 8 7 -0.000000951 -0.000002193 0.000005044 9 7 -0.000000458 0.000004818 0.000000393 10 6 -0.000000006 -0.000000292 -0.000000000 11 6 0.000000421 -0.000000607 -0.000001822 12 6 -0.000000173 -0.000001781 0.000001325 13 6 -0.000000002 -0.000000225 -0.000000102 14 6 0.000000599 0.000000999 -0.000003085 15 6 0.000000475 -0.000001036 -0.000001762 16 6 0.000000249 -0.000001733 -0.000000527 17 6 -0.000000107 0.000001401 0.000000171 18 6 0.000000309 -0.000000643 -0.000001347 19 6 0.000000306 -0.000001697 -0.000000678 20 6 -0.000000114 0.000001504 0.000000008 21 6 -0.000000552 -0.000002938 0.000003655 22 6 0.000000535 -0.000002497 -0.000001677 23 6 0.000000093 -0.000000060 -0.000000383 24 6 0.000000170 0.000000497 -0.000001007 25 6 -0.000001116 -0.000000475 0.000005170 26 6 0.000000203 -0.000000214 -0.000001041 27 6 -0.000000027 0.000002344 -0.000000556 28 6 0.000000090 0.000000878 -0.000000594 29 6 -0.000000281 0.000003456 -0.000000261 30 6 -0.000000213 0.000002720 -0.000000258 31 6 -0.000000069 0.000003944 -0.000000012 32 1 0.000000641 -0.000001808 -0.000002381 33 1 -0.000000246 -0.000001632 0.000001648 34 1 0.000000039 -0.000003174 0.000000793 35 1 0.000000425 0.000002207 -0.000002597 36 1 0.000000600 0.000001334 -0.000003185 37 1 0.000000912 0.000000724 -0.000004424 38 1 -0.000000505 0.000001420 0.000001904 39 1 -0.000000275 0.000002604 0.000000466 40 1 0.000000411 -0.000002919 -0.000001015 41 1 -0.000000241 0.000002762 0.000000236 42 1 -0.000000387 -0.000004192 0.000003071 43 1 0.000000588 -0.000003405 -0.000001687 44 1 -0.000001373 0.000000423 0.000006222 45 1 0.000000409 -0.000001622 -0.000001347 46 1 -0.000000064 0.000002879 -0.000000544 47 1 0.000000154 0.000000355 -0.000000725 48 1 -0.000000330 0.000004886 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000022 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 67 DE= 5.82D-11 DEPred=-1.85D-11 R=-3.15D+00 Trust test=-3.15D+00 RLast= 9.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00087 0.00241 0.00341 0.00381 0.00627 Eigenvalues --- 0.00826 0.00994 0.01278 0.01454 0.01610 Eigenvalues --- 0.01723 0.01870 0.01935 0.02118 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02227 0.02235 Eigenvalues --- 0.02239 0.02244 0.02257 0.02284 0.02285 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02500 Eigenvalues --- 0.02540 0.02616 0.03160 0.03284 0.04041 Eigenvalues --- 0.04933 0.05095 0.05168 0.05395 0.05606 Eigenvalues --- 0.05672 0.05749 0.06044 0.06388 0.06517 Eigenvalues --- 0.07540 0.08262 0.08653 0.09373 0.12536 Eigenvalues --- 0.14750 0.15260 0.15582 0.15956 0.15987 Eigenvalues --- 0.15995 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16024 0.16056 0.16079 0.16579 0.17173 Eigenvalues --- 0.18028 0.19844 0.20611 0.21908 0.22175 Eigenvalues --- 0.22694 0.22861 0.23100 0.23975 0.24071 Eigenvalues --- 0.24289 0.24500 0.24752 0.24983 0.25080 Eigenvalues --- 0.25268 0.25896 0.26531 0.27036 0.27855 Eigenvalues --- 0.28555 0.29486 0.29837 0.30329 0.31980 Eigenvalues --- 0.33098 0.33283 0.34232 0.34659 0.34974 Eigenvalues --- 0.35000 0.35058 0.35355 0.35412 0.35827 Eigenvalues --- 0.35935 0.35947 0.35983 0.36026 0.36066 Eigenvalues --- 0.36152 0.36324 0.36472 0.36533 0.36865 Eigenvalues --- 0.37601 0.41440 0.42173 0.42423 0.42992 Eigenvalues --- 0.43535 0.44927 0.45524 0.46366 0.46880 Eigenvalues --- 0.47194 0.47421 0.48000 0.48177 0.48352 Eigenvalues --- 0.48574 0.49882 0.50035 0.51581 0.52575 Eigenvalues --- 0.53579 0.53796 0.55860 0.57397 0.61461 Eigenvalues --- 0.65748 0.66637 1.28500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-8.61894601D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58640 0.41360 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 -0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 -0.00000 2.62326 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 -0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26841 0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 -0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 0.00000 1.89112 A25 1.95424 0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 -0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 -0.00000 0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 -0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 0.00000 2.10746 A59 2.25150 0.00000 -0.00000 0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 0.00000 -0.00000 0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 -0.00000 0.00000 -0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 -0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 0.00000 -0.00000 0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 -0.00000 0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 -0.00000 0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 -0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 0.00000 0.00000 -0.00000 -0.00000 -3.04000 D49 0.10128 0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D59 1.04741 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 0.00000 0.00001 -0.00001 0.00000 1.84483 D64 -1.29073 0.00000 0.00001 -0.00001 -0.00000 -1.29073 D65 -2.27491 0.00000 0.00001 -0.00001 -0.00000 -2.27491 D66 0.87271 0.00000 0.00001 -0.00001 -0.00000 0.87271 D67 -0.18637 0.00000 0.00001 -0.00001 -0.00000 -0.18637 D68 2.96125 -0.00000 0.00001 -0.00001 -0.00000 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D74 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13577 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07001 0.00000 0.00002 0.00000 0.00002 -3.06999 D90 0.07128 0.00000 0.00002 0.00000 0.00002 0.07130 D91 0.07358 0.00000 0.00002 0.00000 0.00002 0.07360 D92 -3.06831 0.00000 0.00002 0.00000 0.00002 -3.06829 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.908753D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564437 2.599786 2 9 0 -3.557544 -0.955181 1.729974 3 9 0 -6.923253 -0.957185 -1.512640 4 8 0 -0.782793 0.323002 -1.210289 5 7 0 -2.190469 1.985945 0.815524 6 7 0 1.565186 -1.041343 0.233715 7 7 0 -1.982630 2.729245 -0.292340 8 7 0 -3.806284 3.454643 0.810972 9 7 0 8.666989 0.761068 -1.745556 10 6 0 -1.503975 -0.181575 -0.113330 11 6 0 -0.863021 -1.542986 0.272761 12 6 0 -1.380914 0.814009 1.059670 13 6 0 -2.968596 -0.394088 -0.487066 14 6 0 -0.774506 -2.470726 -0.935623 15 6 0 0.493435 -1.360967 0.887056 16 6 0 -3.929607 -0.773099 0.443011 17 6 0 -3.407205 -0.213357 -1.795956 18 6 0 2.658348 -0.932586 1.061966 19 6 0 -5.260548 -0.969030 0.133878 20 6 0 -4.733948 -0.399463 -2.159452 21 6 0 -3.286268 2.421636 1.449525 22 6 0 2.399023 -1.179766 2.382819 23 6 0 -5.637143 -0.774506 -1.182856 24 6 0 3.955748 -0.572924 0.480575 25 6 0 -2.976672 3.597025 -0.247175 26 6 0 5.120971 -0.528771 1.253742 27 6 0 4.036964 -0.265386 -0.881500 28 6 0 6.333030 -0.185348 0.687620 29 6 0 5.244325 0.078659 -1.459318 30 6 0 6.401065 0.120859 -0.675769 31 6 0 7.651076 0.474216 -1.265735 32 1 0 -1.516356 -1.984668 1.025809 33 1 0 -0.338583 1.115786 1.145170 34 1 0 -1.705198 0.377050 1.998913 35 1 0 -0.101486 -2.047704 -1.677007 36 1 0 -1.756173 -2.607099 -1.386142 37 1 0 -0.393839 -3.444399 -0.632674 38 1 0 -1.026777 1.259125 -1.300739 39 1 0 -2.679449 0.074501 -2.539659 40 1 0 -5.971761 -1.258698 0.891679 41 1 0 -5.066917 -0.258386 -3.176678 42 1 0 -3.653706 1.968002 2.354722 43 1 0 3.073735 -1.158490 3.221087 44 1 0 -3.098675 4.356350 -1.001230 45 1 0 5.086058 -0.768953 2.306760 46 1 0 3.137203 -0.299613 -1.477126 47 1 0 7.227857 -0.154903 1.291964 48 1 0 5.298168 0.315332 -2.512056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433325 0.000000 3 F 8.724056 4.673601 0.000000 4 O 4.518681 4.240063 6.279773 0.000000 5 N 4.941238 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337469 8.666628 3.075645 4.858798 7 N 5.852299 4.488329 6.284000 2.841170 1.350205 8 N 7.008622 4.511429 5.880382 4.799393 2.183564 9 N 9.328493 12.824353 15.686373 9.475062 11.222470 10 C 3.786673 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543409 2.883931 6.361716 2.398239 1.445137 13 C 4.970098 2.361557 4.124099 2.411432 2.822549 14 C 3.954058 4.140964 6.358526 2.807209 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210167 1.351983 3.580555 3.719848 3.282635 17 C 6.197014 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921506 4.310579 5.664767 19 C 6.520917 2.334081 2.340032 4.850404 4.315311 20 C 7.351539 4.101266 2.349995 4.127286 4.583660 21 C 5.785913 3.399285 5.780875 4.212631 1.338865 22 C 1.710317 5.996444 10.105888 5.029184 5.791509 23 C 7.462302 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626052 11.066763 5.110330 6.666032 25 C 6.972048 4.996910 6.157737 4.057083 2.083992 26 C 4.692398 8.702025 12.365264 6.453789 7.744222 27 C 4.963130 8.060531 11.000149 4.866658 6.835883 28 C 6.063434 9.975098 13.459789 7.382101 8.796641 29 C 6.277311 9.418773 12.211706 6.037207 8.005548 30 C 6.748423 10.301424 13.394028 7.206551 8.917227 31 C 8.171207 11.689765 14.646534 8.435407 10.172166 32 H 2.788453 2.392099 6.060857 3.295996 4.032917 33 H 3.236876 3.872029 7.397232 2.524681 2.072517 34 H 3.184694 2.297467 6.429564 3.339570 2.055344 35 H 4.386792 4.974480 6.910337 2.510428 5.181398 36 H 4.820704 3.960296 5.425582 3.092552 5.111946 37 H 3.909464 4.667690 7.042288 3.831218 5.900321 38 H 5.131458 4.526936 6.302806 0.971615 2.522105 39 H 6.390508 4.478958 4.486537 2.329439 3.892297 40 H 6.938945 2.573578 2.603267 5.817682 4.983140 41 H 8.298890 5.180633 2.589078 4.749570 5.408203 42 H 5.648172 2.990745 5.848345 4.863894 2.123798 43 H 2.442510 6.799898 11.062933 6.058442 6.586809 44 H 7.925278 5.990193 6.566780 4.655633 3.121579 45 H 4.421379 8.664826 12.603444 6.928594 7.922190 46 H 4.892387 7.452173 10.081986 3.978092 6.234108 47 H 6.760359 10.823917 14.448647 8.405961 9.670320 48 H 7.097904 9.901144 12.328068 6.218741 8.363218 6 7 8 9 10 6 N 0.000000 7 N 5.203948 0.000000 8 N 7.028500 2.251491 0.000000 9 N 7.589585 10.927029 13.014366 0.000000 10 C 3.206150 2.955339 4.401936 10.344141 0.000000 11 C 2.479790 4.452507 5.824840 10.010162 1.553489 12 C 3.578273 2.420356 3.594054 10.432279 1.543457 13 C 4.636124 3.281045 4.147210 11.760316 1.526419 14 C 2.980712 5.377088 6.881299 10.012108 2.539390 15 C 1.295247 4.924602 6.456274 8.845375 2.526140 16 C 5.505317 4.074048 4.245516 12.877023 2.557949 17 C 5.434133 3.598497 4.517695 12.113555 2.540576 18 C 1.375802 6.064803 7.816792 6.845028 4.389792 19 C 6.826847 4.960206 4.705553 14.159865 3.846171 20 C 6.768925 4.565596 4.953596 13.457461 3.829727 21 C 6.083340 2.197314 1.321087 12.483845 3.520766 22 C 2.309349 6.452576 7.902803 7.752271 4.739256 23 C 7.345163 5.140501 5.021264 14.397320 4.310281 24 C 2.448498 6.838571 8.750977 5.378753 5.505857 25 C 6.509546 1.320303 1.352110 12.077361 4.057655 26 C 3.734540 7.966567 9.785679 4.820136 6.773429 27 C 2.820550 6.749106 8.844185 4.820512 5.594562 28 C 4.865294 8.865967 10.773598 3.501916 7.877829 29 C 4.202003 7.785648 9.922953 3.501749 6.886143 30 C 5.056045 8.788460 10.840409 2.586257 7.930792 31 C 6.448514 9.941879 12.019432 1.159565 9.250571 32 H 3.318611 4.916900 5.905594 10.905047 2.132824 33 H 3.017994 2.715249 4.196057 9.464800 2.150606 34 H 3.977835 3.295395 3.911182 11.034073 2.194111 35 H 2.727896 5.317447 7.084588 9.207609 2.809715 36 H 4.013347 5.451995 6.765720 10.959746 2.750785 37 H 3.219175 6.383883 7.831071 10.051023 3.485418 38 H 3.790116 2.022814 4.123746 9.716740 1.926986 39 H 5.191690 3.547347 4.890997 11.394896 2.708207 40 H 7.568734 5.763571 5.187619 15.010911 4.704396 41 H 7.498573 5.172830 5.592596 13.845851 4.699421 42 H 6.386835 3.221634 2.148615 13.041032 3.915776 43 H 3.348707 7.281860 8.626953 7.722482 5.747011 44 H 7.239598 2.096557 2.144263 12.325215 4.891237 45 H 4.094905 8.304160 9.957404 5.620080 7.044884 46 H 2.438929 6.065508 8.218384 5.636988 4.838844 47 H 5.828508 9.780665 11.619485 3.483766 8.844233 48 H 4.828559 7.985245 10.187680 3.483556 7.229797 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876369 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838910 4.483978 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400708 5.861057 4.259192 2.213810 19 C 4.436999 4.368968 2.443189 4.850102 5.816288 20 C 4.712471 4.803967 2.431742 4.633041 6.126274 21 C 4.793237 2.523257 3.432142 5.994421 5.376859 22 C 3.901949 4.473677 6.137171 4.769687 2.429282 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919831 5.544267 6.993916 5.289855 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148098 6.641929 8.275847 6.581881 4.716047 27 C 5.193691 5.855479 7.017836 5.293080 4.109098 28 C 7.334741 7.787301 9.377830 7.640349 5.960094 29 C 6.552060 7.125996 8.283769 6.557434 5.490806 30 C 7.512325 8.003211 9.385698 7.633652 6.287950 31 C 8.884026 9.332728 10.683526 8.931522 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015115 35 H 2.153199 4.161217 3.517204 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587626 5.716931 3.413998 5.323680 6.974750 42 H 4.944646 2.859099 3.758271 6.230447 5.516780 43 H 4.933408 5.329763 7.130532 5.814565 3.485205 44 H 6.436099 4.443669 4.779953 7.212145 7.011176 45 H 6.334652 6.773679 8.533665 6.910520 4.843369 46 H 4.539809 5.299893 6.186269 4.506486 3.702071 47 H 8.272113 8.666238 10.353252 8.623398 6.853538 48 H 7.012046 7.590523 8.540682 6.864738 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410760 4.182220 6.836627 4.138276 4.804070 22 C 6.631726 7.218615 1.368576 7.985685 8.492372 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715242 1.466499 9.231317 9.083537 25 C 4.525751 4.135589 7.347426 5.119585 4.766207 26 C 9.090101 9.062557 2.502870 10.451022 10.430054 27 C 8.091869 7.500306 2.474429 9.379223 8.864538 28 C 10.282363 10.051921 3.768525 11.633221 11.429333 29 C 9.407729 8.663000 3.750568 10.676529 10.014225 30 C 10.429458 9.877686 4.258802 11.740383 11.245468 31 C 11.772333 11.092316 5.685474 13.067207 12.447926 32 H 2.762487 3.830824 4.305385 3.980708 4.797047 33 H 4.117811 4.453458 3.631025 5.440120 5.704011 34 H 2.948164 4.200767 4.651188 4.234478 5.202720 35 H 4.557807 3.782427 4.045015 5.573038 4.940562 36 H 3.381297 2.936640 5.318385 4.156245 3.786662 37 H 4.560109 4.568723 4.300797 5.513611 5.517176 38 H 3.949306 2.842513 4.895520 4.994758 4.151074 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353266 4.695447 7.065880 4.017492 5.210525 43 H 7.544073 8.250248 2.210291 8.889715 9.512426 44 H 5.393286 4.648549 8.085353 5.858485 5.160751 45 H 9.206291 9.448624 2.733142 10.574199 10.794262 46 H 7.338318 6.552737 2.660252 8.577043 7.901300 47 H 11.206779 11.074440 4.640916 12.568382 12.452183 48 H 9.750330 8.750762 4.615147 10.960704 10.063727 21 22 23 24 25 21 C 0.000000 22 C 6.794385 0.000000 23 C 4.761446 8.801036 0.000000 24 C 7.896395 2.531834 9.738131 0.000000 25 C 2.087146 7.657199 5.202296 8.122595 0.000000 26 C 8.912064 3.017882 11.033332 1.399100 9.211230 27 C 8.141467 3.764933 9.692181 1.398722 8.031916 28 C 9.995386 4.397610 12.129749 2.417550 10.092112 29 C 9.312460 4.943823 10.918363 2.418300 9.024022 30 C 10.181103 5.202204 12.082105 2.792497 10.010463 31 C 11.436371 6.605427 13.347020 4.219188 11.123778 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238321 3.780981 6.088320 4.662050 3.880037 34 H 2.642336 4.406324 5.187478 5.937517 4.126717 35 H 6.316093 4.846447 5.701641 4.826104 6.494157 36 H 5.972467 5.788609 4.296703 6.344173 6.424796 37 H 6.863822 4.692743 5.909591 5.329502 7.510079 38 H 3.744420 5.590429 5.040339 5.599557 3.221469 39 H 4.668069 7.182957 3.362987 7.318936 4.213313 40 H 4.589981 8.502926 2.156410 9.959655 5.817696 41 H 5.635156 9.353995 2.137023 9.740787 5.274022 42 H 1.077115 6.822373 4.895898 8.238479 3.143558 43 H 7.510351 1.076282 9.768396 2.937898 8.441042 44 H 3.128021 8.504414 5.727346 8.732604 1.077061 45 H 9.000586 2.719321 11.276723 2.156613 9.517981 46 H 7.565148 4.027251 8.792113 2.139464 7.353641 47 H 10.826366 5.055487 13.115520 3.397027 10.980816 48 H 9.686237 5.882190 11.069577 3.398077 9.185433 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708969 2.447012 2.446710 1.426692 32 H 6.798948 6.118261 8.060073 7.492661 8.367446 33 H 5.702901 5.016018 6.812687 6.247227 7.051847 34 H 6.926209 6.456154 8.163876 7.768157 8.539968 35 H 6.178228 4.575616 7.103719 5.757300 6.927359 36 H 7.653988 6.268869 8.694858 7.498374 8.630579 37 H 6.517099 5.458942 7.590477 6.699564 7.673567 38 H 6.893239 5.304844 7.759306 6.383210 7.540495 39 H 8.694848 6.926415 9.576410 7.997084 9.269950 40 H 11.122615 10.213002 12.353201 11.537603 12.547784 41 H 11.112821 9.388746 12.037314 10.458711 11.743636 42 H 9.189178 8.637567 10.351378 9.863644 10.662750 43 H 2.908293 4.307745 4.241280 5.305487 5.281415 44 H 9.824046 8.502477 10.603598 9.386912 10.406265 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370109 3.318767 0.000000 34 H 9.909956 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970895 2.478189 4.894799 4.821658 1.768292 38 H 8.713349 4.021779 2.544922 3.482242 3.454397 39 H 10.416449 4.278496 4.487973 4.651811 3.448741 40 H 13.901047 4.516155 6.118425 4.701617 6.456067 41 H 12.881606 5.766059 6.551631 6.204166 5.486910 42 H 11.963996 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154683 4.596268 5.166217 5.904579 44 H 11.432325 6.842597 4.767222 5.174695 7.102938 45 H 4.570286 6.834520 5.859032 6.894146 6.664549 46 H 4.584599 5.546143 4.578305 5.999130 3.685767 47 H 2.667720 8.937569 7.673800 8.976760 8.131221 48 H 2.667347 8.015249 6.766756 8.330653 5.952941 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061702 4.609041 2.381089 0.000000 40 H 4.977734 6.181759 5.966489 4.938706 0.000000 41 H 4.436609 6.201636 4.705817 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337555 4.233847 43 H 6.830303 5.665768 6.565514 8.234416 9.341155 44 H 7.102119 8.264603 3.738351 4.569108 6.585325 45 H 7.989519 6.769605 7.381999 9.192513 11.158748 46 H 5.410905 4.803231 4.449664 5.924726 9.460671 47 H 9.690114 8.521459 8.767016 10.624909 13.251736 48 H 7.718290 7.075775 6.508684 7.981299 11.877469 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392873 7.468870 0.000000 44 H 5.468304 4.156283 9.291936 0.000000 45 H 11.550397 9.158423 2.244365 10.207908 0.000000 46 H 8.378410 8.120442 4.776495 7.796835 4.282069 47 H 13.082085 11.137531 4.688863 11.499887 2.448300 48 H 10.402205 10.322446 6.323701 9.440307 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900739 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4069790515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3671628480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2662. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2662. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2467 982. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000634 -0.000003263 -0.000002035 2 9 0.000000410 -0.000003343 -0.000000770 3 9 0.000000164 0.000000011 -0.000000501 4 8 -0.000000230 0.000001367 0.000000669 5 7 -0.000000507 -0.000001714 0.000002985 6 7 0.000000253 0.000000116 -0.000001390 7 7 -0.000000813 -0.000000186 0.000003853 8 7 -0.000000946 -0.000002284 0.000005122 9 7 -0.000000381 0.000004819 0.000000353 10 6 0.000000066 -0.000000311 -0.000000002 11 6 0.000000435 -0.000000565 -0.000001848 12 6 -0.000000158 -0.000001856 0.000001339 13 6 0.000000074 -0.000000185 -0.000000142 14 6 0.000000622 0.000001000 -0.000003106 15 6 0.000000480 -0.000001048 -0.000001746 16 6 0.000000186 -0.000001753 -0.000000541 17 6 -0.000000166 0.000001405 0.000000108 18 6 0.000000312 -0.000000639 -0.000001407 19 6 0.000000253 -0.000001711 -0.000000691 20 6 -0.000000104 0.000001498 0.000000056 21 6 -0.000000691 -0.000002807 0.000003691 22 6 0.000000533 -0.000002506 -0.000001608 23 6 0.000000046 -0.000000050 -0.000000465 24 6 0.000000234 0.000000510 -0.000000959 25 6 -0.000001071 -0.000000527 0.000005221 26 6 0.000000238 -0.000000190 -0.000001032 27 6 -0.000000035 0.000002332 -0.000000602 28 6 0.000000071 0.000000927 -0.000000710 29 6 -0.000000125 0.000003441 -0.000000214 30 6 -0.000000071 0.000002758 -0.000000322 31 6 -0.000000398 0.000003870 0.000000152 32 1 0.000000629 -0.000001808 -0.000002368 33 1 -0.000000263 -0.000001616 0.000001644 34 1 0.000000045 -0.000003176 0.000000790 35 1 0.000000410 0.000002196 -0.000002580 36 1 0.000000610 0.000001336 -0.000003178 37 1 0.000000909 0.000000731 -0.000004425 38 1 -0.000000501 0.000001439 0.000001907 39 1 -0.000000285 0.000002597 0.000000484 40 1 0.000000413 -0.000002923 -0.000001013 41 1 -0.000000235 0.000002763 0.000000251 42 1 -0.000000370 -0.000004198 0.000003063 43 1 0.000000608 -0.000003399 -0.000001674 44 1 -0.000001375 0.000000448 0.000006190 45 1 0.000000396 -0.000001596 -0.000001356 46 1 -0.000000085 0.000002855 -0.000000553 47 1 0.000000128 0.000000372 -0.000000721 48 1 -0.000000348 0.000004857 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000024 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 68 DE= -6.28D-11 DEPred=-4.91D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 4.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00229 0.00337 0.00352 0.00620 Eigenvalues --- 0.00827 0.00994 0.01288 0.01445 0.01610 Eigenvalues --- 0.01714 0.01871 0.01934 0.02118 0.02123 Eigenvalues --- 0.02180 0.02188 0.02205 0.02226 0.02235 Eigenvalues --- 0.02239 0.02245 0.02257 0.02283 0.02285 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02502 Eigenvalues --- 0.02541 0.02621 0.03165 0.03286 0.04052 Eigenvalues --- 0.04933 0.05122 0.05170 0.05374 0.05594 Eigenvalues --- 0.05673 0.05748 0.06024 0.06393 0.06517 Eigenvalues --- 0.07537 0.08274 0.08622 0.09380 0.12497 Eigenvalues --- 0.14802 0.15233 0.15570 0.15946 0.15987 Eigenvalues --- 0.15995 0.16001 0.16002 0.16004 0.16009 Eigenvalues --- 0.16024 0.16057 0.16080 0.16524 0.17163 Eigenvalues --- 0.18064 0.19873 0.20612 0.21913 0.22170 Eigenvalues --- 0.22767 0.22878 0.23081 0.23991 0.24059 Eigenvalues --- 0.24265 0.24535 0.24752 0.24981 0.25078 Eigenvalues --- 0.25265 0.25891 0.26551 0.27109 0.27907 Eigenvalues --- 0.28592 0.29484 0.29898 0.30379 0.32133 Eigenvalues --- 0.33100 0.33271 0.34247 0.34654 0.34973 Eigenvalues --- 0.35000 0.35057 0.35365 0.35406 0.35812 Eigenvalues --- 0.35934 0.35946 0.35986 0.36027 0.36062 Eigenvalues --- 0.36147 0.36331 0.36472 0.36534 0.36861 Eigenvalues --- 0.37537 0.41457 0.42184 0.42455 0.42997 Eigenvalues --- 0.43536 0.44957 0.45600 0.46350 0.46849 Eigenvalues --- 0.47148 0.47422 0.47917 0.48190 0.48353 Eigenvalues --- 0.48549 0.49677 0.50077 0.51577 0.52629 Eigenvalues --- 0.53554 0.53778 0.55869 0.57401 0.61596 Eigenvalues --- 0.65742 0.66690 1.28489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.06600870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.76509664D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 -0.00000 3.13147 D13 1.97096 0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00002 -0.00002 1.84481 D64 -1.29073 -0.00000 0.00000 -0.00002 -0.00002 -1.29075 D65 -2.27491 -0.00000 0.00000 -0.00002 -0.00002 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00002 -0.00002 0.87269 D67 -0.18637 -0.00000 0.00000 -0.00002 -0.00002 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00002 -0.00002 2.96123 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13943 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06999 -0.00000 0.00000 -0.00007 -0.00007 -3.07006 D90 0.07130 -0.00000 0.00000 -0.00007 -0.00007 0.07123 D91 0.07360 -0.00000 0.00000 -0.00008 -0.00008 0.07352 D92 -3.06829 -0.00000 0.00000 -0.00008 -0.00008 -3.06837 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000352 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.283564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564421 2.599775 2 9 0 -3.557544 -0.955210 1.729964 3 9 0 -6.923253 -0.957183 -1.512650 4 8 0 -0.782797 0.323026 -1.210281 5 7 0 -2.190483 1.985940 0.815549 6 7 0 1.565191 -1.041340 0.233704 7 7 0 -1.982648 2.729253 -0.292307 8 7 0 -3.806306 3.454629 0.811010 9 7 0 8.667013 0.761015 -1.745557 10 6 0 -1.503979 -0.181567 -0.113329 11 6 0 -0.863017 -1.542979 0.272747 12 6 0 -1.380923 0.814004 1.059682 13 6 0 -2.968598 -0.394082 -0.487068 14 6 0 -0.774499 -2.470705 -0.935647 15 6 0 0.493438 -1.360960 0.887043 16 6 0 -3.929607 -0.773111 0.443004 17 6 0 -3.407208 -0.213334 -1.795955 18 6 0 2.658351 -0.932577 1.061957 19 6 0 -5.260547 -0.969045 0.133868 20 6 0 -4.733950 -0.399440 -2.159454 21 6 0 -3.286286 2.421618 1.449553 22 6 0 2.399021 -1.179750 2.382811 23 6 0 -5.637143 -0.774502 -1.182863 24 6 0 3.955754 -0.572923 0.480568 25 6 0 -2.976693 3.597027 -0.247134 26 6 0 5.120959 -0.528684 1.253757 27 6 0 4.036993 -0.265481 -0.881527 28 6 0 6.333022 -0.185275 0.687637 29 6 0 5.244358 0.078550 -1.459344 30 6 0 6.401080 0.120833 -0.675774 31 6 0 7.651096 0.474176 -1.265738 32 1 0 -1.516349 -1.984673 1.025791 33 1 0 -0.338594 1.115786 1.145187 34 1 0 -1.705206 0.377034 1.998921 35 1 0 -0.101483 -2.047671 -1.677028 36 1 0 -1.756166 -2.607078 -1.386165 37 1 0 -0.393826 -3.444379 -0.632709 38 1 0 -1.026784 1.259150 -1.300719 39 1 0 -2.679454 0.074538 -2.539654 40 1 0 -5.971758 -1.258727 0.891665 41 1 0 -5.066920 -0.258350 -3.176678 42 1 0 -3.653724 1.967972 2.354744 43 1 0 3.073731 -1.158474 3.221081 44 1 0 -3.098699 4.356361 -1.001180 45 1 0 5.086029 -0.768785 2.306794 46 1 0 3.137246 -0.299773 -1.477170 47 1 0 7.227835 -0.154763 1.291998 48 1 0 5.298218 0.315146 -2.512098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518669 4.240064 6.279773 0.000000 5 N 4.941217 3.369773 6.039999 2.975038 0.000000 6 N 2.557699 5.337474 8.666632 3.075652 4.858812 7 N 5.852278 4.488334 6.283997 2.841169 1.350205 8 N 7.008601 4.511434 5.880378 4.799392 2.183564 9 N 9.328494 12.824370 15.686390 9.475087 11.222519 10 C 3.786662 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344860 2.384906 3.809208 12 C 3.543389 2.883933 6.361715 2.398238 1.445138 13 C 4.970090 2.361557 4.124099 2.411432 2.822548 14 C 3.954065 4.140959 6.358526 2.807210 4.993334 15 C 1.743272 4.157596 7.805694 2.977138 4.290721 16 C 5.210159 1.351983 3.580556 3.719849 3.282636 17 C 6.197008 3.606257 3.605016 2.741939 3.624525 18 C 2.533474 6.251727 9.921508 4.310580 5.664773 19 C 6.520912 2.334081 2.340032 4.850404 4.315312 20 C 7.351534 4.101266 2.349995 4.127286 4.583656 21 C 5.785893 3.399290 5.780871 4.212631 1.338865 22 C 1.710317 5.996440 10.105887 5.029176 5.791499 23 C 7.462298 3.583567 1.340227 4.976946 4.846974 24 C 3.971408 7.626059 11.066768 5.110339 6.666051 25 C 6.972027 4.996916 6.157735 4.057083 2.083992 26 C 4.692397 8.702017 12.365260 6.453777 7.744195 27 C 4.963132 8.060558 11.000170 4.866703 6.835965 28 C 6.063433 9.975096 13.459789 7.382096 8.796629 29 C 6.277313 9.418801 12.211729 6.037251 8.005632 30 C 6.748424 10.301438 13.394041 7.206572 8.917266 31 C 8.171208 11.689781 14.646549 8.435430 10.172211 32 H 2.788453 2.392097 6.060860 3.295995 4.032918 33 H 3.236853 3.872031 7.397231 2.524681 2.072516 34 H 3.184675 2.297470 6.429563 3.339570 2.055345 35 H 4.386799 4.974476 6.910334 2.510427 5.181397 36 H 4.820709 3.960289 5.425581 3.092554 5.111946 37 H 3.909478 4.667687 7.042290 3.831217 5.900321 38 H 5.131441 4.526939 6.302808 0.971615 2.522105 39 H 6.390502 4.478958 4.486537 2.329439 3.892292 40 H 6.938940 2.573578 2.603267 5.817683 4.983142 41 H 8.298886 5.180633 2.589078 4.749571 5.408197 42 H 5.648154 2.990751 5.848341 4.863894 2.123798 43 H 2.442509 6.799894 11.062930 6.058434 6.586796 44 H 7.925257 5.990198 6.566777 4.655633 3.121579 45 H 4.421378 8.664804 12.603432 6.928563 7.922118 46 H 4.892391 7.452215 10.082017 3.978171 6.234239 47 H 6.760357 10.823905 14.448641 8.405945 9.670281 48 H 7.097906 9.901183 12.328101 6.218806 8.363339 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589587 10.927084 13.014426 0.000000 10 C 3.206157 2.955339 4.401936 10.344163 0.000000 11 C 2.479791 4.452507 5.824840 10.010166 1.553489 12 C 3.578286 2.420356 3.594054 10.432315 1.543457 13 C 4.636130 3.281044 4.147209 11.760336 1.526419 14 C 2.980708 5.377088 6.881298 10.012099 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526140 16 C 5.505321 4.074050 4.245517 12.877041 2.557949 17 C 5.434139 3.598492 4.517688 12.113576 2.540576 18 C 1.375802 6.064807 7.816799 6.845029 4.389795 19 C 6.826851 4.960207 4.705553 14.159883 3.846171 20 C 6.768930 4.565591 4.953588 13.457481 3.829727 21 C 6.083354 2.197314 1.321087 12.483898 3.520765 22 C 2.309349 6.452564 7.902792 7.752272 4.739250 23 C 7.345167 5.140499 5.021260 14.397338 4.310281 24 C 2.448499 6.838590 8.750997 5.378754 5.505866 25 C 6.509560 1.320303 1.352110 12.077423 4.057655 26 C 3.734543 7.966536 9.785647 4.820136 6.773420 27 C 2.820549 6.749198 8.844277 4.820512 5.594599 28 C 4.865297 8.865953 10.773583 3.501916 7.877826 29 C 4.202003 7.785744 9.923051 3.501749 6.886179 30 C 5.056047 8.788503 10.840455 2.586257 7.930810 31 C 6.448516 9.941929 12.019487 1.159565 9.250592 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018011 2.715249 4.196057 9.464842 2.150606 34 H 3.977847 3.295395 3.911182 11.034106 2.194111 35 H 2.727893 5.317446 7.084586 9.207603 2.809714 36 H 4.013344 5.451995 6.765719 10.959739 2.750785 37 H 3.219164 6.383882 7.831070 10.050999 3.485418 38 H 3.790124 2.022813 4.123746 9.716775 1.926986 39 H 5.191697 3.547339 4.890988 11.394918 2.708208 40 H 7.568737 5.763573 5.187622 15.010927 4.704396 41 H 7.498578 5.172823 5.592586 13.845871 4.699421 42 H 6.386849 3.221634 2.148615 13.041081 3.915776 43 H 3.348707 7.281846 8.626939 7.722483 5.747005 44 H 7.239612 2.096558 2.144263 12.325282 4.891237 45 H 4.094910 8.304082 9.957320 5.620079 7.044858 46 H 2.438928 6.065657 8.218529 5.636988 4.838905 47 H 5.828511 9.780622 11.619438 3.483766 8.844221 48 H 4.828558 7.985386 10.187825 3.483556 7.229848 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838908 4.483979 17 C 3.538417 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436999 4.368968 2.443189 4.850100 5.816289 20 C 4.712473 4.803964 2.431742 4.633044 6.126275 21 C 4.793238 2.523257 3.432141 5.994420 5.376860 22 C 3.901948 4.473668 6.137167 4.769692 2.429281 23 C 5.049914 5.066337 2.783879 5.155922 6.497112 24 C 4.919833 5.544282 6.993923 5.289852 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148101 6.641909 8.275840 6.581897 4.716049 27 C 5.193693 5.855544 7.017866 5.293052 4.109099 28 C 7.334744 7.787293 9.377829 7.640360 5.960096 29 C 6.552062 7.126060 8.283801 6.557408 5.490807 30 C 7.512328 8.003241 9.385714 7.633645 6.287952 31 C 8.884029 9.332762 10.683544 8.931514 7.696380 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161218 3.517202 1.086993 2.720287 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756161 3.736623 39 H 3.718253 3.897206 2.125164 3.560893 4.885709 40 H 5.153940 5.039863 3.415770 5.640874 6.466006 41 H 5.587629 5.716928 3.413997 5.323684 6.974751 42 H 4.944647 2.859099 3.758270 6.230447 5.516783 43 H 4.933407 5.329753 7.130527 5.814569 3.485204 44 H 6.436099 4.443670 4.779952 7.212145 7.011176 45 H 6.334657 6.773624 8.533644 6.910553 4.843373 46 H 4.539810 5.299997 6.186318 4.506433 3.702073 47 H 8.272116 8.666210 10.353241 8.623419 6.853540 48 H 7.012048 7.590613 8.540727 6.864697 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743588 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410761 4.182214 6.836634 4.138276 4.804064 22 C 6.631723 7.218611 1.368576 7.985683 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715250 1.466499 9.231323 9.083544 25 C 4.525753 4.135583 7.347432 5.119586 4.766201 26 C 9.090094 9.062551 2.502870 10.451016 10.430050 27 C 8.091896 7.500335 2.474429 9.379247 8.864563 28 C 10.282361 10.051920 3.768526 11.633220 11.429333 29 C 9.407757 8.663031 3.750569 10.676554 10.014253 30 C 10.429472 9.877702 4.258803 11.740396 11.245483 31 C 11.772349 11.092335 5.685475 13.067223 12.447944 32 H 2.762487 3.830827 4.305384 3.980709 4.797051 33 H 4.117811 4.453456 3.631032 5.440120 5.704009 34 H 2.948164 4.200766 4.651194 4.234478 5.202719 35 H 4.557803 3.782427 4.045016 5.573035 4.940561 36 H 3.381293 2.936644 5.318385 4.156241 3.786666 37 H 4.560107 4.568727 4.300794 5.513610 5.517180 38 H 3.949308 2.842514 4.895520 4.994761 4.151075 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353267 4.695442 7.065887 4.017492 5.210519 43 H 7.544068 8.250244 2.210291 8.889711 9.512422 44 H 5.393288 4.648544 8.085358 5.858487 5.160745 45 H 9.206271 9.448606 2.733143 10.574183 10.794247 46 H 7.338360 6.552784 2.660254 8.577079 7.901339 47 H 11.206769 11.074432 4.640916 12.568374 12.452176 48 H 9.750369 8.750806 4.615148 10.960739 10.063766 21 22 23 24 25 21 C 0.000000 22 C 6.794376 0.000000 23 C 4.761441 8.801034 0.000000 24 C 7.896414 2.531834 9.738137 0.000000 25 C 2.087146 7.657187 5.202293 8.122615 0.000000 26 C 8.912036 3.017879 11.033327 1.399100 9.211197 27 C 8.141551 3.764935 9.692204 1.398722 8.032012 28 C 9.995374 4.397608 12.129749 2.417551 10.092096 29 C 9.312547 4.943826 10.918389 2.418300 9.024125 30 C 10.181144 5.202204 12.082118 2.792498 10.010509 31 C 11.436419 6.605427 13.347036 4.219189 11.123833 32 H 4.767352 4.221319 4.829452 5.677519 5.908326 33 H 3.238321 3.780970 6.088319 4.662069 3.880037 34 H 2.642337 4.406317 5.187477 5.937532 4.126717 35 H 6.316092 4.846452 5.701639 4.826104 6.494155 36 H 5.972466 5.788612 4.296702 6.344172 6.424796 37 H 6.863822 4.692750 5.909593 5.329492 7.510078 38 H 3.744420 5.590417 5.040342 5.599568 3.221469 39 H 4.668062 7.182953 3.362987 7.318944 4.213304 40 H 4.589982 8.502923 2.156410 9.959660 5.817700 41 H 5.635148 9.353992 2.137022 9.740793 5.274013 42 H 1.077115 6.822365 4.895894 8.238498 3.143558 43 H 7.510339 1.076282 9.768392 2.937898 8.441028 44 H 3.128021 8.504402 5.727344 8.732624 1.077061 45 H 9.000511 2.719317 11.276709 2.156614 9.517896 46 H 7.565278 4.027256 8.792149 2.139464 7.353794 47 H 10.826325 5.055484 13.115513 3.397027 10.980768 48 H 9.686363 5.882193 11.069613 3.398077 9.185585 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708970 2.447012 2.446710 1.426692 32 H 6.798951 6.118258 8.060075 7.492659 8.367446 33 H 5.702876 5.016096 6.812677 6.247303 7.051882 34 H 6.926191 6.456210 8.163869 7.768212 8.539994 35 H 6.178246 4.575588 7.103733 5.757276 6.927355 36 H 7.654003 6.268846 8.694869 7.498353 8.630575 37 H 6.517123 5.458888 7.590491 6.699512 7.673548 38 H 6.893217 5.304908 7.759295 6.383275 7.540523 39 H 8.694843 6.926446 9.576410 7.997117 9.269967 40 H 11.122610 10.213023 12.353200 11.537626 12.547796 41 H 11.112818 9.388770 12.037315 10.458738 11.743651 42 H 9.189153 8.637643 10.351368 9.863724 10.662788 43 H 2.908288 4.307749 4.241277 5.305490 5.281416 44 H 9.824011 8.502578 10.603580 9.387022 10.406315 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370148 3.318766 0.000000 34 H 9.909986 2.561310 1.772638 0.000000 35 H 8.162804 3.051400 4.246007 4.686546 0.000000 36 H 9.899758 2.502485 4.719849 4.512907 1.770738 37 H 8.970873 2.478190 4.894800 4.821658 1.768292 38 H 8.713381 4.021779 2.544920 3.482242 3.454396 39 H 10.416470 4.278500 4.487970 4.651809 3.448744 40 H 13.901061 4.516155 6.118425 4.701617 6.456062 41 H 12.881624 5.766063 6.551628 6.204164 5.486910 42 H 11.964041 4.685924 3.630336 2.540554 6.708128 43 H 6.614330 5.154682 4.596255 5.166208 5.904585 44 H 11.432386 6.842598 4.767221 5.174695 7.102936 45 H 4.570285 6.834527 5.858965 6.894096 6.664583 46 H 4.584599 5.546138 4.578430 5.999217 3.685710 47 H 2.667720 8.937572 7.673767 8.976735 8.131244 48 H 2.667347 8.015245 6.766861 8.330731 5.952901 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935355 4.792708 0.000000 39 H 3.061710 4.609047 2.381089 0.000000 40 H 4.977728 6.181757 5.966492 4.938706 0.000000 41 H 4.436615 6.201642 4.705818 2.493313 4.286128 42 H 6.206949 6.988945 4.556935 5.337549 4.233849 43 H 6.830306 5.665776 6.565501 8.234412 9.341152 44 H 7.102119 8.264602 3.738352 4.569100 6.585328 45 H 7.989550 6.769660 7.381948 9.192496 11.158732 46 H 5.410861 4.803137 4.449777 5.924776 9.460704 47 H 9.690134 8.521490 8.766987 10.624901 13.251727 48 H 7.718255 7.075698 6.508781 7.981348 11.877502 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392870 7.468859 0.000000 44 H 5.468294 4.156283 9.291921 0.000000 45 H 11.550384 9.158352 2.244353 10.207819 0.000000 46 H 8.378447 8.120560 4.776502 7.796996 4.282069 47 H 13.082080 11.137494 4.688857 11.499835 2.448299 48 H 10.402243 10.322561 6.323705 9.440472 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063135220 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664973186 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1300 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000782 -0.000003249 -0.000002042 2 9 0.000000364 -0.000003310 -0.000001005 3 9 0.000000051 -0.000000002 -0.000000535 4 8 -0.000000198 0.000001434 0.000000598 5 7 -0.000000435 -0.000001833 0.000002666 6 7 0.000000496 0.000000169 -0.000001629 7 7 -0.000000931 -0.000000382 0.000004525 8 7 -0.000001145 -0.000001804 0.000004861 9 7 -0.000000320 0.000004843 0.000000302 10 6 -0.000000076 -0.000000175 0.000000057 11 6 0.000000362 -0.000000639 -0.000001878 12 6 -0.000000387 -0.000001457 0.000001375 13 6 -0.000000154 -0.000000318 -0.000000081 14 6 0.000000574 0.000000945 -0.000003110 15 6 0.000000237 -0.000001100 -0.000001520 16 6 0.000000325 -0.000001721 -0.000000576 17 6 0.000000014 0.000001362 0.000000318 18 6 0.000000288 -0.000000729 -0.000001011 19 6 0.000000503 -0.000001681 -0.000000537 20 6 -0.000000081 0.000001520 -0.000000071 21 6 -0.000000085 -0.000003199 0.000003700 22 6 0.000000557 -0.000002448 -0.000001755 23 6 0.000000002 -0.000000076 -0.000000402 24 6 0.000000109 0.000000493 -0.000001020 25 6 -0.000001149 -0.000000525 0.000005040 26 6 0.000000358 -0.000000222 -0.000000961 27 6 0.000000015 0.000002415 -0.000000720 28 6 0.000000198 0.000000909 -0.000000776 29 6 -0.000000182 0.000003483 -0.000000210 30 6 -0.000000090 0.000002730 -0.000000249 31 6 -0.000000487 0.000003856 0.000000233 32 1 0.000000624 -0.000001801 -0.000002387 33 1 -0.000000275 -0.000001665 0.000001670 34 1 0.000000093 -0.000003161 0.000000722 35 1 0.000000448 0.000002225 -0.000002618 36 1 0.000000619 0.000001346 -0.000003173 37 1 0.000000914 0.000000715 -0.000004411 38 1 -0.000000512 0.000001353 0.000001881 39 1 -0.000000292 0.000002608 0.000000462 40 1 0.000000374 -0.000002918 -0.000001023 41 1 -0.000000256 0.000002760 0.000000192 42 1 -0.000000442 -0.000004223 0.000003140 43 1 0.000000561 -0.000003429 -0.000001776 44 1 -0.000001384 0.000000418 0.000006234 45 1 0.000000373 -0.000001645 -0.000001326 46 1 -0.000000082 0.000002900 -0.000000534 47 1 0.000000086 0.000000321 -0.000000739 48 1 -0.000000366 0.000004907 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000086 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 69 DE= 2.73D-11 DEPred=-1.28D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00245 0.00332 0.00409 0.00628 Eigenvalues --- 0.00829 0.00995 0.01275 0.01473 0.01611 Eigenvalues --- 0.01723 0.01871 0.01936 0.02118 0.02123 Eigenvalues --- 0.02181 0.02188 0.02207 0.02227 0.02235 Eigenvalues --- 0.02238 0.02244 0.02257 0.02285 0.02290 Eigenvalues --- 0.02302 0.02316 0.02320 0.02333 0.02500 Eigenvalues --- 0.02540 0.02619 0.03163 0.03286 0.04038 Eigenvalues --- 0.04927 0.05063 0.05168 0.05406 0.05605 Eigenvalues --- 0.05672 0.05747 0.06048 0.06369 0.06500 Eigenvalues --- 0.07543 0.08261 0.08655 0.09359 0.12502 Eigenvalues --- 0.14747 0.15185 0.15582 0.15952 0.15986 Eigenvalues --- 0.15993 0.16001 0.16002 0.16004 0.16012 Eigenvalues --- 0.16026 0.16058 0.16081 0.16544 0.17176 Eigenvalues --- 0.18041 0.19851 0.20568 0.21867 0.22151 Eigenvalues --- 0.22677 0.22848 0.23077 0.23975 0.24025 Eigenvalues --- 0.24301 0.24475 0.24755 0.24986 0.25078 Eigenvalues --- 0.25261 0.25893 0.26590 0.27021 0.27815 Eigenvalues --- 0.28547 0.29482 0.29825 0.30268 0.31956 Eigenvalues --- 0.33113 0.33228 0.34218 0.34665 0.34973 Eigenvalues --- 0.35006 0.35057 0.35357 0.35420 0.35826 Eigenvalues --- 0.35933 0.35944 0.35982 0.36026 0.36064 Eigenvalues --- 0.36150 0.36319 0.36465 0.36536 0.36842 Eigenvalues --- 0.37616 0.41549 0.42185 0.42478 0.42994 Eigenvalues --- 0.43539 0.44946 0.45450 0.46365 0.46760 Eigenvalues --- 0.47121 0.47418 0.47926 0.48174 0.48362 Eigenvalues --- 0.48605 0.49742 0.50115 0.51583 0.52662 Eigenvalues --- 0.53652 0.53788 0.55915 0.57391 0.61451 Eigenvalues --- 0.65736 0.66558 1.28505 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.07430321D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26359 0.73641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26841 0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 -0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 -0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 -0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 -0.00000 0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 -0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 0.00000 0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 -0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84481 0.00000 0.00001 0.00000 0.00002 1.84483 D64 -1.29075 0.00000 0.00001 0.00000 0.00001 -1.29073 D65 -2.27493 0.00000 0.00001 0.00000 0.00002 -2.27492 D66 0.87269 0.00000 0.00001 0.00000 0.00001 0.87271 D67 -0.18639 0.00000 0.00001 0.00000 0.00002 -0.18638 D68 2.96123 0.00000 0.00001 0.00000 0.00001 2.96125 D69 0.00562 0.00000 -0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00001 -0.00000 0.00001 -3.13943 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00005 -0.00000 0.00005 -3.07001 D90 0.07123 0.00000 0.00005 -0.00000 0.00005 0.07129 D91 0.07352 0.00000 0.00006 -0.00000 0.00006 0.07358 D92 -3.06837 0.00000 0.00006 -0.00000 0.00006 -3.06831 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00001 -0.00000 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00001 -0.00000 0.00001 -3.13390 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000268 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.557824D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564437 2.599783 2 9 0 -3.557543 -0.955186 1.729972 3 9 0 -6.923254 -0.957184 -1.512640 4 8 0 -0.782794 0.323006 -1.210288 5 7 0 -2.190470 1.985944 0.815529 6 7 0 1.565187 -1.041343 0.233712 7 7 0 -1.982634 2.729246 -0.292334 8 7 0 -3.806286 3.454641 0.810981 9 7 0 8.666994 0.761058 -1.745554 10 6 0 -1.503976 -0.181574 -0.113331 11 6 0 -0.863020 -1.542985 0.272756 12 6 0 -1.380914 0.814007 1.059671 13 6 0 -2.968597 -0.394086 -0.487066 14 6 0 -0.774505 -2.470722 -0.935629 15 6 0 0.493435 -1.360967 0.887052 16 6 0 -3.929607 -0.773100 0.443010 17 6 0 -3.407207 -0.213353 -1.795956 18 6 0 2.658348 -0.932585 1.061964 19 6 0 -5.260548 -0.969032 0.133877 20 6 0 -4.733949 -0.399458 -2.159452 21 6 0 -3.286269 2.421633 1.449532 22 6 0 2.399022 -1.179766 2.382816 23 6 0 -5.637144 -0.774504 -1.182856 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976676 3.597025 -0.247166 26 6 0 5.120967 -0.528748 1.253746 27 6 0 4.036971 -0.265409 -0.881506 28 6 0 6.333026 -0.185328 0.687626 29 6 0 5.244332 0.078634 -1.459323 30 6 0 6.401067 0.120855 -0.675769 31 6 0 7.651080 0.474210 -1.265734 32 1 0 -1.516355 -1.984670 1.025803 33 1 0 -0.338584 1.115785 1.145172 34 1 0 -1.705197 0.377046 1.998914 35 1 0 -0.101485 -2.047697 -1.677012 36 1 0 -1.756172 -2.607094 -1.386149 37 1 0 -0.393837 -3.444395 -0.632683 38 1 0 -1.026779 1.259130 -1.300736 39 1 0 -2.679452 0.074508 -2.539659 40 1 0 -5.971760 -1.258703 0.891678 41 1 0 -5.066919 -0.258379 -3.176677 42 1 0 -3.653706 1.967997 2.354729 43 1 0 3.073734 -1.158490 3.221085 44 1 0 -3.098679 4.356352 -1.001220 45 1 0 5.086049 -0.768911 2.306769 46 1 0 3.137213 -0.299653 -1.477137 47 1 0 7.227850 -0.154865 1.291974 48 1 0 5.298180 0.315288 -2.512066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518679 4.240063 6.279773 0.000000 5 N 4.941234 3.369769 6.040002 2.975038 0.000000 6 N 2.557699 5.337469 8.666629 3.075646 4.858800 7 N 5.852296 4.488329 6.283999 2.841169 1.350205 8 N 7.008618 4.511429 5.880383 4.799393 2.183564 9 N 9.328493 12.824355 15.686378 9.475067 11.222478 10 C 3.786672 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543406 2.883931 6.361716 2.398238 1.445137 13 C 4.970097 2.361557 4.124099 2.411432 2.822549 14 C 3.954059 4.140964 6.358527 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290720 16 C 5.210165 1.351983 3.580555 3.719849 3.282635 17 C 6.197013 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921506 4.310580 5.664766 19 C 6.520915 2.334081 2.340032 4.850404 4.315311 20 C 7.351538 4.101266 2.349995 4.127286 4.583660 21 C 5.785909 3.399286 5.780876 4.212632 1.338865 22 C 1.710317 5.996442 10.105887 5.029183 5.791506 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066764 5.110332 6.666034 25 C 6.972045 4.996910 6.157737 4.057083 2.083992 26 C 4.692397 8.702021 12.365262 6.453786 7.744212 27 C 4.963130 8.060537 11.000155 4.866669 6.835900 28 C 6.063433 9.975096 13.459789 7.382099 8.796634 29 C 6.277311 9.418779 12.211713 6.037217 8.005565 30 C 6.748423 10.301426 13.394031 7.206556 8.917233 31 C 8.171207 11.689767 14.646538 8.435412 10.172173 32 H 2.788452 2.392099 6.060856 3.295995 4.032917 33 H 3.236873 3.872030 7.397232 2.524681 2.072516 34 H 3.184690 2.297468 6.429564 3.339570 2.055345 35 H 4.386792 4.974481 6.910338 2.510428 5.181398 36 H 4.820705 3.960296 5.425582 3.092552 5.111946 37 H 3.909466 4.667690 7.042289 3.831217 5.900321 38 H 5.131455 4.526936 6.302807 0.971615 2.522105 39 H 6.390507 4.478958 4.486537 2.329439 3.892297 40 H 6.938943 2.573578 2.603267 5.817683 4.983140 41 H 8.298889 5.180633 2.589078 4.749571 5.408203 42 H 5.648168 2.990747 5.848347 4.863895 2.123798 43 H 2.442510 6.799896 11.062931 6.058441 6.586806 44 H 7.925275 5.990192 6.566779 4.655633 3.121579 45 H 4.421379 8.664819 12.603440 6.928586 7.922169 46 H 4.892388 7.452183 10.081994 3.978111 6.234138 47 H 6.760358 10.823912 14.448645 8.405956 9.670306 48 H 7.097904 9.901152 12.328077 6.218756 8.363245 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589585 10.927039 13.014376 0.000000 10 C 3.206151 2.955338 4.401936 10.344145 0.000000 11 C 2.479790 4.452506 5.824840 10.010163 1.553489 12 C 3.578274 2.420356 3.594054 10.432284 1.543457 13 C 4.636126 3.281044 4.147210 11.760320 1.526419 14 C 2.980712 5.377087 6.881299 10.012107 2.539391 15 C 1.295247 4.924602 6.456274 8.845375 2.526141 16 C 5.505317 4.074048 4.245516 12.877026 2.557949 17 C 5.434135 3.598496 4.517695 12.113560 2.540576 18 C 1.375802 6.064803 7.816792 6.845028 4.389792 19 C 6.826848 4.960205 4.705553 14.159869 3.846171 20 C 6.768927 4.565595 4.953596 13.457466 3.829727 21 C 6.083341 2.197314 1.321087 12.483853 3.520766 22 C 2.309349 6.452574 7.902800 7.752271 4.739255 23 C 7.345164 5.140500 5.021265 14.397324 4.310281 24 C 2.448498 6.838574 8.750979 5.378753 5.505858 25 C 6.509548 1.320303 1.352110 12.077372 4.057655 26 C 3.734541 7.966557 9.785667 4.820136 6.773426 27 C 2.820550 6.749127 8.844205 4.820511 5.594570 28 C 4.865295 8.865961 10.773590 3.501916 7.877827 29 C 4.202003 7.785669 9.922974 3.501749 6.886151 30 C 5.056046 8.788468 10.840416 2.586257 7.930795 31 C 6.448514 9.941888 12.019441 1.159565 9.250575 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.017996 2.715249 4.196057 9.464806 2.150606 34 H 3.977836 3.295395 3.911182 11.034077 2.194111 35 H 2.727895 5.317447 7.084588 9.207608 2.809715 36 H 4.013346 5.451994 6.765721 10.959745 2.750785 37 H 3.219173 6.383882 7.831071 10.051019 3.485418 38 H 3.790117 2.022814 4.123746 9.716747 1.926986 39 H 5.191692 3.547345 4.890996 11.394902 2.708207 40 H 7.568734 5.763571 5.187620 15.010914 4.704396 41 H 7.498575 5.172829 5.592596 13.845857 4.699421 42 H 6.386836 3.221634 2.148615 13.041038 3.915777 43 H 3.348707 7.281858 8.626949 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325228 4.891237 45 H 4.094906 8.304138 9.957379 5.620079 7.044877 46 H 2.438929 6.065543 8.218418 5.636988 4.838858 47 H 5.828509 9.780651 11.619469 3.483766 8.844229 48 H 4.828559 7.985277 10.187712 3.483556 7.229808 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876369 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432143 5.994422 5.376859 22 C 3.901949 4.473675 6.137170 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155922 6.497111 24 C 4.919832 5.544268 6.993917 5.289855 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148099 6.641921 8.275845 6.581885 4.716047 27 C 5.193692 5.855492 7.017843 5.293074 4.109098 28 C 7.334742 7.787296 9.377829 7.640352 5.960094 29 C 6.552061 7.126009 8.283777 6.557429 5.490806 30 C 7.512325 8.003215 9.385701 7.633651 6.287951 31 C 8.884027 9.332732 10.683529 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193748 3.015114 35 H 2.153199 4.161217 3.517205 1.086993 2.720285 36 H 2.163796 4.222178 2.678755 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560889 4.885708 40 H 5.153940 5.039862 3.415770 5.640878 6.466006 41 H 5.587627 5.716931 3.413998 5.323681 6.974750 42 H 4.944646 2.859099 3.758272 6.230448 5.516780 43 H 4.933408 5.329761 7.130531 5.814565 3.485205 44 H 6.436098 4.443669 4.779952 7.212145 7.011177 45 H 6.334653 6.773663 8.533659 6.910529 4.843370 46 H 4.539809 5.299916 6.186281 4.506474 3.702072 47 H 8.272114 8.666228 10.353248 8.623404 6.853539 48 H 7.012047 7.590542 8.540693 6.864729 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410761 4.182221 6.836626 4.138277 4.804071 22 C 6.631725 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715244 1.466499 9.231318 9.083539 25 C 4.525751 4.135588 7.347427 5.119585 4.766207 26 C 9.090098 9.062555 2.502870 10.451019 10.430053 27 C 8.091876 7.500314 2.474429 9.379229 8.864545 28 C 10.282361 10.051921 3.768525 11.633219 11.429333 29 C 9.407735 8.663008 3.750569 10.676535 10.014233 30 C 10.429461 9.877690 4.258802 11.740385 11.245472 31 C 11.772336 11.092321 5.685474 13.067210 12.447931 32 H 2.762487 3.830824 4.305385 3.980707 4.797047 33 H 4.117811 4.453458 3.631025 5.440120 5.704011 34 H 2.948164 4.200767 4.651187 4.234478 5.202721 35 H 4.557807 3.782428 4.045015 5.573039 4.940563 36 H 3.381298 2.936640 5.318385 4.156245 3.786663 37 H 4.560109 4.568723 4.300797 5.513611 5.517177 38 H 3.949306 2.842514 4.895520 4.994759 4.151075 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353268 4.695448 7.065879 4.017494 5.210527 43 H 7.544071 8.250247 2.210291 8.889713 9.512425 44 H 5.393285 4.648548 8.085354 5.858484 5.160750 45 H 9.206285 9.448619 2.733142 10.574194 10.794258 46 H 7.338328 6.552749 2.660253 8.577052 7.901311 47 H 11.206775 11.074438 4.640916 12.568379 12.452181 48 H 9.750339 8.750773 4.615147 10.960713 10.063738 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761447 8.801035 0.000000 24 C 7.896396 2.531834 9.738133 0.000000 25 C 2.087146 7.657197 5.202295 8.122598 0.000000 26 C 8.912053 3.017881 11.033330 1.399100 9.211219 27 C 8.141484 3.764934 9.692187 1.398722 8.031937 28 C 9.995378 4.397609 12.129749 2.417550 10.092105 29 C 9.312478 4.943824 10.918370 2.418300 9.024044 30 C 10.181108 5.202204 12.082108 2.792497 10.010471 31 C 11.436377 6.605427 13.347024 4.219188 11.123787 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238321 3.780979 6.088320 4.662051 3.880037 34 H 2.642336 4.406321 5.187478 5.937518 4.126717 35 H 6.316094 4.846447 5.701643 4.826104 6.494157 36 H 5.972468 5.788609 4.296703 6.344173 6.424796 37 H 6.863823 4.692744 5.909591 5.329502 7.510078 38 H 3.744421 5.590428 5.040340 5.599559 3.221469 39 H 4.668069 7.182956 3.362987 7.318938 4.213312 40 H 4.589982 8.502924 2.156410 9.959655 5.817696 41 H 5.635157 9.353994 2.137023 9.740789 5.274021 42 H 1.077115 6.822369 4.895900 8.238479 3.143558 43 H 7.510347 1.076282 9.768395 2.937898 8.441040 44 H 3.128021 8.504412 5.727345 8.732608 1.077061 45 H 9.000563 2.719320 11.276719 2.156613 9.517958 46 H 7.565177 4.027252 8.792123 2.139464 7.353677 47 H 10.826351 5.055486 13.115518 3.397027 10.980801 48 H 9.686264 5.882191 11.069587 3.398077 9.185467 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702891 5.016034 6.812681 6.247242 7.051851 34 H 6.926201 6.456165 8.163871 7.768167 8.539970 35 H 6.178233 4.575609 7.103723 5.757294 6.927359 36 H 7.653992 6.268864 8.694862 7.498369 8.630579 37 H 6.517107 5.458931 7.590483 6.699554 7.673565 38 H 6.893233 5.304859 7.759302 6.383225 7.540501 39 H 8.694848 6.926424 9.576411 7.997093 9.269955 40 H 11.122613 10.213007 12.353200 11.537608 12.547786 41 H 11.112821 9.388752 12.037314 10.458719 11.743640 42 H 9.189167 8.637582 10.351370 9.863659 10.662754 43 H 2.908292 4.307746 4.241279 5.305487 5.281415 44 H 9.824035 8.502500 10.603591 9.386937 10.406274 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370114 3.318767 0.000000 34 H 9.909959 2.561310 1.772637 0.000000 35 H 8.162808 3.051400 4.246005 4.686545 0.000000 36 H 9.899763 2.502486 4.719848 4.512908 1.770738 37 H 8.970892 2.478189 4.894799 4.821658 1.768292 38 H 8.713355 4.021779 2.544921 3.482242 3.454397 39 H 10.416455 4.278496 4.487972 4.651811 3.448743 40 H 13.901050 4.516155 6.118425 4.701617 6.456067 41 H 12.881611 5.766058 6.551630 6.204167 5.486911 42 H 11.964002 4.685924 3.630335 2.540554 6.708130 43 H 6.614329 5.154683 4.596266 5.166213 5.904580 44 H 11.432337 6.842597 4.767222 5.174695 7.102938 45 H 4.570285 6.834522 5.859013 6.894130 6.664558 46 H 4.584599 5.546142 4.578332 5.999149 3.685753 47 H 2.667719 8.937570 7.673788 8.976750 8.131227 48 H 2.667347 8.015249 6.766778 8.330669 5.952932 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061702 4.609042 2.381089 0.000000 40 H 4.977734 6.181759 5.966490 4.938706 0.000000 41 H 4.436609 6.201637 4.705818 2.493313 4.286128 42 H 6.206952 6.988945 4.556935 5.337556 4.233850 43 H 6.830303 5.665769 6.565513 8.234416 9.341153 44 H 7.102118 8.264602 3.738351 4.569107 6.585324 45 H 7.989527 6.769620 7.381985 9.192509 11.158742 46 H 5.410894 4.803209 4.449691 5.924740 9.460679 47 H 9.690120 8.521469 8.767008 10.624907 13.251732 48 H 7.718282 7.075758 6.508707 7.981312 11.877477 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392873 7.468865 0.000000 44 H 5.468302 4.156283 9.291934 0.000000 45 H 11.550394 9.158400 2.244362 10.207884 0.000000 46 H 8.378420 8.120469 4.776497 7.796873 4.282069 47 H 13.082084 11.137516 4.688861 11.499871 2.448300 48 H 10.402216 10.322471 6.323702 9.440345 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068597580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670435554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2799 2623. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000003258 -0.000002033 2 9 0.000000418 -0.000003347 -0.000000778 3 9 0.000000136 0.000000011 -0.000000515 4 8 -0.000000245 0.000001358 0.000000640 5 7 -0.000000693 -0.000001631 0.000003021 6 7 0.000000187 0.000000112 -0.000001364 7 7 -0.000000752 -0.000000137 0.000003847 8 7 -0.000000990 -0.000002319 0.000005279 9 7 -0.000000385 0.000004822 0.000000363 10 6 0.000000046 -0.000000312 0.000000018 11 6 0.000000457 -0.000000622 -0.000001840 12 6 -0.000000112 -0.000001897 0.000001343 13 6 0.000000079 -0.000000194 -0.000000149 14 6 0.000000608 0.000001030 -0.000003094 15 6 0.000000518 -0.000001014 -0.000001763 16 6 0.000000223 -0.000001724 -0.000000575 17 6 -0.000000149 0.000001403 0.000000142 18 6 0.000000322 -0.000000647 -0.000001467 19 6 0.000000236 -0.000001714 -0.000000698 20 6 -0.000000101 0.000001501 0.000000043 21 6 -0.000000668 -0.000002850 0.000003673 22 6 0.000000511 -0.000002495 -0.000001560 23 6 0.000000084 -0.000000060 -0.000000422 24 6 0.000000264 0.000000507 -0.000000971 25 6 -0.000000991 -0.000000591 0.000005110 26 6 0.000000222 -0.000000187 -0.000001008 27 6 -0.000000030 0.000002327 -0.000000614 28 6 0.000000061 0.000000926 -0.000000721 29 6 -0.000000107 0.000003440 -0.000000197 30 6 -0.000000068 0.000002771 -0.000000358 31 6 -0.000000405 0.000003858 0.000000141 32 1 0.000000637 -0.000001812 -0.000002377 33 1 -0.000000246 -0.000001626 0.000001652 34 1 0.000000035 -0.000003150 0.000000779 35 1 0.000000400 0.000002189 -0.000002574 36 1 0.000000609 0.000001330 -0.000003185 37 1 0.000000907 0.000000731 -0.000004426 38 1 -0.000000519 0.000001441 0.000001904 39 1 -0.000000277 0.000002611 0.000000476 40 1 0.000000419 -0.000002924 -0.000001009 41 1 -0.000000236 0.000002765 0.000000247 42 1 -0.000000360 -0.000004167 0.000003009 43 1 0.000000622 -0.000003407 -0.000001661 44 1 -0.000001385 0.000000461 0.000006192 45 1 0.000000395 -0.000001588 -0.000001353 46 1 -0.000000079 0.000002851 -0.000000546 47 1 0.000000137 0.000000378 -0.000000703 48 1 -0.000000353 0.000004849 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000036 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 70 DE= -2.27D-11 DEPred=-4.56D-11 R= 4.99D-01 Trust test= 4.99D-01 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00221 0.00322 0.00357 0.00618 Eigenvalues --- 0.00825 0.00993 0.01287 0.01447 0.01610 Eigenvalues --- 0.01716 0.01871 0.01935 0.02118 0.02123 Eigenvalues --- 0.02180 0.02188 0.02205 0.02226 0.02235 Eigenvalues --- 0.02239 0.02246 0.02257 0.02284 0.02286 Eigenvalues --- 0.02304 0.02316 0.02320 0.02334 0.02502 Eigenvalues --- 0.02541 0.02620 0.03168 0.03288 0.04054 Eigenvalues --- 0.04934 0.05145 0.05176 0.05385 0.05603 Eigenvalues --- 0.05672 0.05749 0.06019 0.06417 0.06530 Eigenvalues --- 0.07539 0.08292 0.08618 0.09388 0.12483 Eigenvalues --- 0.14774 0.15229 0.15567 0.15941 0.15986 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16026 0.16058 0.16080 0.16508 0.17169 Eigenvalues --- 0.18105 0.19908 0.20744 0.21939 0.22175 Eigenvalues --- 0.22791 0.22924 0.23082 0.23983 0.24105 Eigenvalues --- 0.24263 0.24604 0.24767 0.24980 0.25083 Eigenvalues --- 0.25264 0.25888 0.26561 0.27139 0.27921 Eigenvalues --- 0.28588 0.29470 0.29862 0.30443 0.32156 Eigenvalues --- 0.33137 0.33307 0.34251 0.34661 0.34974 Eigenvalues --- 0.35003 0.35058 0.35373 0.35409 0.35808 Eigenvalues --- 0.35934 0.35949 0.35989 0.36026 0.36062 Eigenvalues --- 0.36146 0.36348 0.36475 0.36534 0.36862 Eigenvalues --- 0.37593 0.41521 0.42197 0.42497 0.43001 Eigenvalues --- 0.43545 0.45006 0.45656 0.46356 0.46720 Eigenvalues --- 0.47094 0.47424 0.47857 0.48200 0.48357 Eigenvalues --- 0.48585 0.49647 0.50084 0.51589 0.52758 Eigenvalues --- 0.53562 0.53773 0.55918 0.57402 0.61641 Eigenvalues --- 0.65744 0.66594 1.28499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.37797864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66702 0.33298 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001331 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 0.00000 1.91708 A31 1.93001 0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 -0.00000 0.00000 2.12573 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 0.00000 2.06726 A61 2.08315 0.00000 -0.00000 0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 0.00000 -0.00000 0.00000 -0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 0.00000 -0.00000 3.14182 A85 3.14201 0.00000 -0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 -0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 -0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 -0.00000 0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 -0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D21 3.13133 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 0.00000 -0.00000 -1.04232 D58 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14146 D59 1.04740 0.00000 -0.00000 0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 0.00000 -0.00000 1.07045 D62 -1.02362 -0.00000 -0.00000 0.00000 -0.00000 -1.02362 D63 1.84483 -0.00000 -0.00001 0.00000 -0.00001 1.84482 D64 -1.29073 -0.00000 -0.00000 -0.00000 -0.00000 -1.29074 D65 -2.27492 -0.00000 -0.00001 0.00000 -0.00000 -2.27492 D66 0.87271 -0.00000 -0.00000 -0.00000 -0.00000 0.87270 D67 -0.18638 -0.00000 -0.00001 0.00000 -0.00000 -0.18638 D68 2.96125 -0.00000 -0.00000 -0.00000 -0.00000 2.96124 D69 0.00562 -0.00000 -0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00756 D75 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 -0.00002 0.00000 -0.00002 -3.07003 D90 0.07129 -0.00000 -0.00002 0.00000 -0.00002 0.07127 D91 0.07358 -0.00000 -0.00002 -0.00000 -0.00002 0.07356 D92 -3.06831 -0.00000 -0.00002 -0.00000 -0.00002 -3.06833 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 -0.00000 -0.00000 0.00740 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.045270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564431 2.599780 2 9 0 -3.557543 -0.955195 1.729969 3 9 0 -6.923253 -0.957186 -1.512644 4 8 0 -0.782796 0.323014 -1.210286 5 7 0 -2.190476 1.985943 0.815536 6 7 0 1.565189 -1.041341 0.233709 7 7 0 -1.982639 2.729249 -0.292324 8 7 0 -3.806294 3.454637 0.810991 9 7 0 8.667001 0.761041 -1.745555 10 6 0 -1.503977 -0.181570 -0.113330 11 6 0 -0.863019 -1.542982 0.272753 12 6 0 -1.380918 0.814007 1.059675 13 6 0 -2.968598 -0.394085 -0.487067 14 6 0 -0.774503 -2.470715 -0.935635 15 6 0 0.493436 -1.360964 0.887049 16 6 0 -3.929607 -0.773104 0.443008 17 6 0 -3.407207 -0.213346 -1.795956 18 6 0 2.658349 -0.932582 1.061961 19 6 0 -5.260547 -0.969038 0.133874 20 6 0 -4.733949 -0.399453 -2.159453 21 6 0 -3.286276 2.421628 1.449539 22 6 0 2.399022 -1.179760 2.382814 23 6 0 -5.637143 -0.774505 -1.182858 24 6 0 3.955751 -0.572924 0.480571 25 6 0 -2.976683 3.597026 -0.247155 26 6 0 5.120965 -0.528728 1.253750 27 6 0 4.036979 -0.265433 -0.881513 28 6 0 6.333026 -0.185311 0.687629 29 6 0 5.244342 0.078605 -1.459330 30 6 0 6.401072 0.120846 -0.675771 31 6 0 7.651086 0.474196 -1.265735 32 1 0 -1.516353 -1.984670 1.025799 33 1 0 -0.338588 1.115787 1.145177 34 1 0 -1.705201 0.377043 1.998916 35 1 0 -0.101484 -2.047688 -1.677017 36 1 0 -1.756169 -2.607088 -1.386154 37 1 0 -0.393833 -3.444389 -0.632692 38 1 0 -1.026781 1.259137 -1.300731 39 1 0 -2.679453 0.074519 -2.539657 40 1 0 -5.971759 -1.258713 0.891673 41 1 0 -5.066920 -0.258370 -3.176678 42 1 0 -3.653713 1.967988 2.354734 43 1 0 3.073734 -1.158485 3.221083 44 1 0 -3.098687 4.356356 -1.001206 45 1 0 5.086043 -0.768869 2.306777 46 1 0 3.137224 -0.299692 -1.477148 47 1 0 7.227846 -0.154833 1.291982 48 1 0 5.298194 0.315240 -2.512077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433320 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518676 4.240063 6.279773 0.000000 5 N 4.941229 3.369770 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666630 3.075649 4.858805 7 N 5.852290 4.488331 6.283999 2.841170 1.350205 8 N 7.008613 4.511431 5.880382 4.799393 2.183564 9 N 9.328493 12.824360 15.686382 9.475075 11.222495 10 C 3.786669 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384906 3.809208 12 C 3.543401 2.883932 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822549 14 C 3.954061 4.140962 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210163 1.351983 3.580555 3.719849 3.282636 17 C 6.197011 3.606256 3.605016 2.741939 3.624527 18 C 2.533473 6.251725 9.921507 4.310581 5.664770 19 C 6.520914 2.334081 2.340032 4.850404 4.315312 20 C 7.351537 4.101266 2.349995 4.127286 4.583659 21 C 5.785904 3.399288 5.780875 4.212631 1.338865 22 C 1.710317 5.996441 10.105887 5.029181 5.791505 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626055 11.066766 5.110335 6.666041 25 C 6.972039 4.996912 6.157737 4.057083 2.083992 26 C 4.692397 8.702020 12.365262 6.453784 7.744208 27 C 4.963131 8.060544 11.000160 4.866681 6.835924 28 C 6.063433 9.975096 13.459789 7.382099 8.796635 29 C 6.277312 9.418787 12.211719 6.037230 8.005590 30 C 6.748423 10.301430 13.394035 7.206562 8.917246 31 C 8.171207 11.689772 14.646542 8.435419 10.172188 32 H 2.788453 2.392098 6.060857 3.295995 4.032917 33 H 3.236867 3.872030 7.397232 2.524681 2.072516 34 H 3.184686 2.297468 6.429564 3.339570 2.055344 35 H 4.386794 4.974479 6.910336 2.510428 5.181398 36 H 4.820706 3.960293 5.425581 3.092553 5.111946 37 H 3.909470 4.667688 7.042288 3.831217 5.900321 38 H 5.131451 4.526937 6.302807 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892295 40 H 6.938942 2.573578 2.603267 5.817683 4.983141 41 H 8.298888 5.180633 2.589078 4.749571 5.408201 42 H 5.648164 2.990748 5.848345 4.863895 2.123798 43 H 2.442509 6.799896 11.062931 6.058440 6.586804 44 H 7.925269 5.990195 6.566780 4.655633 3.121579 45 H 4.421378 8.664814 12.603437 6.928579 7.922154 46 H 4.892389 7.452194 10.082002 3.978132 6.234173 47 H 6.760358 10.823910 14.448644 8.405954 9.670300 48 H 7.097905 9.901163 12.328086 6.218774 8.363278 6 7 8 9 10 6 N 0.000000 7 N 5.203954 0.000000 8 N 7.028506 2.251491 0.000000 9 N 7.589586 10.927057 13.014396 0.000000 10 C 3.206153 2.955338 4.401936 10.344152 0.000000 11 C 2.479790 4.452507 5.824840 10.010164 1.553489 12 C 3.578279 2.420356 3.594053 10.432297 1.543457 13 C 4.636127 3.281044 4.147210 11.760326 1.526419 14 C 2.980710 5.377088 6.881298 10.012104 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526141 16 C 5.505318 4.074049 4.245517 12.877032 2.557949 17 C 5.434136 3.598495 4.517692 12.113566 2.540576 18 C 1.375802 6.064806 7.816796 6.845028 4.389794 19 C 6.826849 4.960206 4.705554 14.159874 3.846171 20 C 6.768928 4.565594 4.953593 13.457472 3.829727 21 C 6.083346 2.197314 1.321087 12.483870 3.520766 22 C 2.309349 6.452571 7.902798 7.752271 4.739254 23 C 7.345165 5.140500 5.021264 14.397329 4.310281 24 C 2.448499 6.838581 8.750987 5.378753 5.505862 25 C 6.509553 1.320303 1.352111 12.077392 4.057655 26 C 3.734542 7.966552 9.785662 4.820136 6.773425 27 C 2.820550 6.749153 8.844231 4.820511 5.594580 28 C 4.865296 8.865960 10.773591 3.501916 7.877827 29 C 4.202003 7.785696 9.923002 3.501749 6.886161 30 C 5.056046 8.788482 10.840432 2.586257 7.930801 31 C 6.448514 9.941904 12.019459 1.159565 9.250581 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018002 2.715249 4.196057 9.464820 2.150606 34 H 3.977840 3.295395 3.911182 11.034088 2.194111 35 H 2.727894 5.317447 7.084588 9.207605 2.809715 36 H 4.013345 5.451994 6.765720 10.959742 2.750785 37 H 3.219170 6.383882 7.831071 10.051011 3.485418 38 H 3.790120 2.022814 4.123746 9.716758 1.926986 39 H 5.191694 3.547343 4.890993 11.394908 2.708208 40 H 7.568735 5.763572 5.187621 15.010919 4.704396 41 H 7.498576 5.172827 5.592593 13.845862 4.699421 42 H 6.386841 3.221634 2.148615 13.041055 3.915776 43 H 3.348707 7.281856 8.626948 7.722482 5.747009 44 H 7.239605 2.096558 2.144263 12.325250 4.891237 45 H 4.094908 8.304121 9.957361 5.620079 7.044871 46 H 2.438929 6.065583 8.218456 5.636988 4.838874 47 H 5.828510 9.780644 11.619461 3.483766 8.844227 48 H 4.828559 7.985316 10.187752 3.483556 7.229823 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538415 3.649100 1.392205 3.573094 4.871402 18 C 3.659983 4.400711 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432142 5.994421 5.376859 22 C 3.901949 4.473674 6.137169 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155921 6.497111 24 C 4.919832 5.544274 6.993920 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641919 8.275844 6.581889 4.716048 27 C 5.193692 5.855511 7.017851 5.293066 4.109099 28 C 7.334743 7.787296 9.377830 7.640354 5.960095 29 C 6.552062 7.126028 8.283786 6.557422 5.490806 30 C 7.512326 8.003226 9.385706 7.633649 6.287951 31 C 8.884027 9.332744 10.683535 8.931518 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718251 3.897208 2.125164 3.560890 4.885709 40 H 5.153940 5.039862 3.415770 5.640876 6.466005 41 H 5.587627 5.716930 3.413998 5.323682 6.974750 42 H 4.944646 2.859099 3.758271 6.230447 5.516781 43 H 4.933408 5.329759 7.130530 5.814566 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334654 6.773651 8.533655 6.910536 4.843371 46 H 4.539810 5.299944 6.186294 4.506461 3.702072 47 H 8.272115 8.666224 10.353247 8.623408 6.853539 48 H 7.012047 7.590568 8.540705 6.864718 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410762 4.182219 6.836630 4.138277 4.804069 22 C 6.631724 7.218613 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715247 1.466499 9.231320 9.083541 25 C 4.525752 4.135586 7.347430 5.119586 4.766205 26 C 9.090097 9.062554 2.502870 10.451018 10.430053 27 C 8.091883 7.500322 2.474429 9.379235 8.864551 28 C 10.282362 10.051921 3.768525 11.633220 11.429334 29 C 9.407743 8.663016 3.750569 10.676542 10.014240 30 C 10.429465 9.877695 4.258803 11.740389 11.245476 31 C 11.772341 11.092326 5.685474 13.067215 12.447936 32 H 2.762486 3.830825 4.305384 3.980707 4.797048 33 H 4.117811 4.453457 3.631029 5.440120 5.704010 34 H 2.948164 4.200766 4.651190 4.234478 5.202720 35 H 4.557805 3.782428 4.045015 5.573037 4.940562 36 H 3.381295 2.936641 5.318385 4.156243 3.786663 37 H 4.560108 4.568724 4.300795 5.513609 5.517177 38 H 3.949307 2.842514 4.895522 4.994760 4.151074 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353267 4.695445 7.065883 4.017494 5.210524 43 H 7.544071 8.250247 2.210291 8.889713 9.512424 44 H 5.393287 4.648547 8.085357 5.858486 5.160749 45 H 9.206280 9.448615 2.733142 10.574190 10.794254 46 H 7.338339 6.552761 2.660253 8.577061 7.901321 47 H 11.206773 11.074436 4.640916 12.568377 12.452180 48 H 9.750350 8.750785 4.615147 10.960722 10.063748 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761445 8.801035 0.000000 24 C 7.896404 2.531834 9.738134 0.000000 25 C 2.087147 7.657195 5.202295 8.122605 0.000000 26 C 8.912050 3.017880 11.033329 1.399100 9.211214 27 C 8.141508 3.764934 9.692193 1.398722 8.031964 28 C 9.995379 4.397609 12.129749 2.417550 10.092105 29 C 9.312503 4.943824 10.918377 2.418300 9.024074 30 C 10.181123 5.202204 12.082112 2.792497 10.010486 31 C 11.436393 6.605427 13.347029 4.219188 11.123806 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238321 3.780978 6.088320 4.662059 3.880037 34 H 2.642336 4.406321 5.187478 5.937524 4.126717 35 H 6.316093 4.846449 5.701641 4.826104 6.494157 36 H 5.972467 5.788610 4.296702 6.344172 6.424796 37 H 6.863822 4.692745 5.909591 5.329498 7.510078 38 H 3.744420 5.590425 5.040340 5.599564 3.221469 39 H 4.668066 7.182956 3.362987 7.318941 4.213309 40 H 4.589983 8.502924 2.156410 9.959657 5.817698 41 H 5.635154 9.353994 2.137023 9.740791 5.274019 42 H 1.077115 6.822369 4.895898 8.238487 3.143558 43 H 7.510346 1.076282 9.768394 2.937898 8.441037 44 H 3.128021 8.504410 5.727346 8.732615 1.077061 45 H 9.000547 2.719318 11.276716 2.156614 9.517939 46 H 7.565212 4.027254 8.792132 2.139464 7.353718 47 H 10.826344 5.055485 13.115517 3.397027 10.980792 48 H 9.686299 5.882192 11.069596 3.398077 9.185509 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702888 5.016056 6.812682 6.247264 7.051864 34 H 6.926199 6.456181 8.163872 7.768184 8.539980 35 H 6.178237 4.575602 7.103726 5.757288 6.927357 36 H 7.653996 6.268858 8.694864 7.498364 8.630577 37 H 6.517111 5.458916 7.590485 6.699540 7.673558 38 H 6.893230 5.304877 7.759302 6.383243 7.540510 39 H 8.694847 6.926432 9.576411 7.997102 9.269960 40 H 11.122612 10.213012 12.353200 11.537615 12.547789 41 H 11.112820 9.388759 12.037315 10.458726 11.743644 42 H 9.189164 8.637604 10.351372 9.863683 10.662767 43 H 2.908290 4.307747 4.241278 5.305488 5.281415 44 H 9.824029 8.502528 10.603590 9.386968 10.406291 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370127 3.318767 0.000000 34 H 9.909970 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246006 4.686546 0.000000 36 H 9.899761 2.502486 4.719848 4.512908 1.770738 37 H 8.970885 2.478189 4.894800 4.821658 1.768292 38 H 8.713366 4.021779 2.544921 3.482242 3.454397 39 H 10.416461 4.278497 4.487972 4.651810 3.448743 40 H 13.901054 4.516154 6.118425 4.701617 6.456065 41 H 12.881616 5.766060 6.551630 6.204166 5.486910 42 H 11.964017 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596264 5.166213 5.904581 44 H 11.432356 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834523 5.858999 6.894120 6.664566 46 H 4.584599 5.546141 4.578367 5.999173 3.685739 47 H 2.667719 8.937571 7.673783 8.976746 8.131232 48 H 2.667347 8.015248 6.766808 8.330691 5.952922 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061705 4.609044 2.381088 0.000000 40 H 4.977731 6.181757 5.966490 4.938706 0.000000 41 H 4.436611 6.201638 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337553 4.233849 43 H 6.830304 5.665771 6.565510 8.234415 9.341153 44 H 7.102118 8.264602 3.738352 4.569104 6.585327 45 H 7.989534 6.769632 7.381974 9.192505 11.158739 46 H 5.410883 4.803185 4.449721 5.924752 9.460688 47 H 9.690124 8.521475 8.767003 10.624906 13.251731 48 H 7.718273 7.075738 6.508733 7.981325 11.877486 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392872 7.468865 0.000000 44 H 5.468300 4.156283 9.291931 0.000000 45 H 11.550391 9.158386 2.244358 10.207865 0.000000 46 H 8.378430 8.120500 4.776498 7.796916 4.282069 47 H 13.082083 11.137511 4.688859 11.499862 2.448300 48 H 10.402225 10.322503 6.323703 9.440390 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900743 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066037014 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667874998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 2314 2228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2805. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000634 -0.000003264 -0.000002016 2 9 0.000000403 -0.000003338 -0.000000812 3 9 0.000000143 0.000000011 -0.000000516 4 8 -0.000000205 0.000001362 0.000000626 5 7 -0.000000420 -0.000001831 0.000003009 6 7 0.000000338 0.000000145 -0.000001368 7 7 -0.000000850 -0.000000154 0.000003859 8 7 -0.000000858 -0.000002197 0.000004931 9 7 -0.000000412 0.000004825 0.000000372 10 6 0.000000056 -0.000000298 0.000000007 11 6 0.000000448 -0.000000612 -0.000001838 12 6 -0.000000161 -0.000001839 0.000001332 13 6 0.000000070 -0.000000201 -0.000000108 14 6 0.000000608 0.000001016 -0.000003093 15 6 0.000000453 -0.000001050 -0.000001724 16 6 0.000000167 -0.000001756 -0.000000493 17 6 -0.000000162 0.000001406 0.000000083 18 6 0.000000322 -0.000000661 -0.000001377 19 6 0.000000264 -0.000001699 -0.000000713 20 6 -0.000000131 0.000001494 0.000000036 21 6 -0.000000699 -0.000002764 0.000003642 22 6 0.000000542 -0.000002470 -0.000001688 23 6 0.000000088 -0.000000055 -0.000000403 24 6 0.000000144 0.000000494 -0.000000992 25 6 -0.000001219 -0.000000481 0.000005332 26 6 0.000000233 -0.000000202 -0.000001036 27 6 -0.000000044 0.000002331 -0.000000561 28 6 0.000000095 0.000000898 -0.000000652 29 6 -0.000000232 0.000003451 -0.000000245 30 6 -0.000000137 0.000002738 -0.000000252 31 6 -0.000000203 0.000003910 0.000000048 32 1 0.000000630 -0.000001813 -0.000002374 33 1 -0.000000237 -0.000001625 0.000001645 34 1 0.000000034 -0.000003173 0.000000805 35 1 0.000000417 0.000002203 -0.000002588 36 1 0.000000590 0.000001333 -0.000003189 37 1 0.000000910 0.000000725 -0.000004419 38 1 -0.000000518 0.000001441 0.000001909 39 1 -0.000000266 0.000002604 0.000000465 40 1 0.000000419 -0.000002917 -0.000001016 41 1 -0.000000230 0.000002761 0.000000247 42 1 -0.000000389 -0.000004228 0.000003114 43 1 0.000000595 -0.000003408 -0.000001684 44 1 -0.000001358 0.000000390 0.000006237 45 1 0.000000401 -0.000001614 -0.000001345 46 1 -0.000000067 0.000002873 -0.000000541 47 1 0.000000134 0.000000358 -0.000000725 48 1 -0.000000339 0.000004882 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000020 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 71 DE= 3.23D-11 DEPred=-9.05D-12 R=-3.57D+00 Trust test=-3.57D+00 RLast= 3.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00243 0.00345 0.00357 0.00628 Eigenvalues --- 0.00826 0.00995 0.01282 0.01452 0.01611 Eigenvalues --- 0.01719 0.01871 0.01937 0.02118 0.02123 Eigenvalues --- 0.02180 0.02188 0.02207 0.02226 0.02235 Eigenvalues --- 0.02238 0.02245 0.02257 0.02285 0.02286 Eigenvalues --- 0.02302 0.02316 0.02320 0.02334 0.02501 Eigenvalues --- 0.02541 0.02618 0.03164 0.03287 0.04034 Eigenvalues --- 0.04935 0.05116 0.05172 0.05412 0.05615 Eigenvalues --- 0.05672 0.05748 0.06036 0.06383 0.06520 Eigenvalues --- 0.07548 0.08264 0.08655 0.09369 0.12505 Eigenvalues --- 0.14750 0.15241 0.15579 0.15956 0.15986 Eigenvalues --- 0.15996 0.16001 0.16002 0.16004 0.16012 Eigenvalues --- 0.16027 0.16058 0.16079 0.16552 0.17176 Eigenvalues --- 0.18032 0.19931 0.20565 0.21901 0.22181 Eigenvalues --- 0.22675 0.22861 0.23103 0.23971 0.24092 Eigenvalues --- 0.24295 0.24501 0.24756 0.24982 0.25077 Eigenvalues --- 0.25267 0.25898 0.26595 0.26986 0.27842 Eigenvalues --- 0.28565 0.29491 0.29798 0.30292 0.32004 Eigenvalues --- 0.33161 0.33313 0.34215 0.34673 0.34976 Eigenvalues --- 0.35003 0.35062 0.35363 0.35420 0.35829 Eigenvalues --- 0.35934 0.35946 0.35982 0.36025 0.36062 Eigenvalues --- 0.36149 0.36322 0.36484 0.36533 0.36854 Eigenvalues --- 0.37573 0.41551 0.42180 0.42492 0.42999 Eigenvalues --- 0.43541 0.44899 0.45475 0.46352 0.46885 Eigenvalues --- 0.47170 0.47425 0.47998 0.48191 0.48362 Eigenvalues --- 0.48581 0.49814 0.50068 0.51592 0.52583 Eigenvalues --- 0.53578 0.53792 0.55923 0.57386 0.61373 Eigenvalues --- 0.65741 0.66677 1.28518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-3.57859380D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78072 0.21928 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 -0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 -0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 -0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 -0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 -0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 -0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 -0.00000 0.00000 0.00000 0.13198 D20 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95881 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00000 0.00000 1.84483 D64 -1.29074 0.00000 0.00000 0.00000 0.00000 -1.29074 D65 -2.27492 0.00000 0.00000 -0.00000 0.00000 -2.27492 D66 0.87270 0.00000 0.00000 0.00000 0.00000 0.87270 D67 -0.18638 0.00000 0.00000 0.00000 0.00000 -0.18638 D68 2.96124 0.00000 0.00000 0.00000 0.00000 2.96124 D69 0.00562 0.00000 -0.00000 0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07003 0.00000 0.00000 -0.00000 0.00000 -3.07002 D90 0.07127 0.00000 0.00000 -0.00000 0.00000 0.07127 D91 0.07356 0.00000 0.00000 -0.00000 0.00000 0.07356 D92 -3.06833 0.00000 0.00000 0.00000 0.00000 -3.06833 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 -0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13457 0.00000 -0.00000 0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.961180D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564433 2.599781 2 9 0 -3.557543 -0.955192 1.729970 3 9 0 -6.923254 -0.957184 -1.512643 4 8 0 -0.782795 0.323011 -1.210286 5 7 0 -2.190474 1.985943 0.815534 6 7 0 1.565188 -1.041342 0.233710 7 7 0 -1.982637 2.729248 -0.292327 8 7 0 -3.806291 3.454638 0.810989 9 7 0 8.666999 0.761047 -1.745555 10 6 0 -1.503977 -0.181572 -0.113330 11 6 0 -0.863020 -1.542983 0.272754 12 6 0 -1.380917 0.814007 1.059674 13 6 0 -2.968597 -0.394085 -0.487067 14 6 0 -0.774503 -2.470718 -0.935634 15 6 0 0.493436 -1.360965 0.887049 16 6 0 -3.929607 -0.773103 0.443008 17 6 0 -3.407207 -0.213348 -1.795956 18 6 0 2.658349 -0.932583 1.061962 19 6 0 -5.260547 -0.969035 0.133874 20 6 0 -4.733949 -0.399454 -2.159452 21 6 0 -3.286273 2.421629 1.449538 22 6 0 2.399022 -1.179762 2.382815 23 6 0 -5.637144 -0.774504 -1.182858 24 6 0 3.955750 -0.572924 0.480572 25 6 0 -2.976680 3.597026 -0.247157 26 6 0 5.120965 -0.528732 1.253749 27 6 0 4.036976 -0.265427 -0.881512 28 6 0 6.333025 -0.185314 0.687629 29 6 0 5.244339 0.078612 -1.459329 30 6 0 6.401071 0.120849 -0.675770 31 6 0 7.651084 0.474201 -1.265735 32 1 0 -1.516354 -1.984670 1.025800 33 1 0 -0.338586 1.115785 1.145176 34 1 0 -1.705199 0.377043 1.998916 35 1 0 -0.101485 -2.047691 -1.677016 36 1 0 -1.756170 -2.607089 -1.386153 37 1 0 -0.393835 -3.444391 -0.632690 38 1 0 -1.026780 1.259135 -1.300732 39 1 0 -2.679452 0.074516 -2.539658 40 1 0 -5.971760 -1.258709 0.891674 41 1 0 -5.066919 -0.258372 -3.176678 42 1 0 -3.653711 1.967990 2.354732 43 1 0 3.073734 -1.158487 3.221084 44 1 0 -3.098684 4.356355 -1.001209 45 1 0 5.086044 -0.768878 2.306776 46 1 0 3.137222 -0.299684 -1.477146 47 1 0 7.227846 -0.154838 1.291980 48 1 0 5.298190 0.315251 -2.512074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518677 4.240064 6.279773 0.000000 5 N 4.941230 3.369770 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666630 3.075648 4.858803 7 N 5.852291 4.488330 6.283999 2.841170 1.350205 8 N 7.008614 4.511430 5.880382 4.799393 2.183564 9 N 9.328493 12.824359 15.686381 9.475072 11.222489 10 C 3.786669 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384907 3.809208 12 C 3.543402 2.883932 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822549 14 C 3.954061 4.140963 6.358526 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977139 4.290720 16 C 5.210164 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251725 9.921507 4.310580 5.664768 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583659 21 C 5.785905 3.399286 5.780875 4.212632 1.338865 22 C 1.710317 5.996441 10.105887 5.029181 5.791505 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626054 11.066765 5.110334 6.666038 25 C 6.972040 4.996911 6.157737 4.057083 2.083992 26 C 4.692397 8.702020 12.365262 6.453783 7.744208 27 C 4.963131 8.060542 11.000159 4.866677 6.835917 28 C 6.063433 9.975096 13.459788 7.382098 8.796633 29 C 6.277312 9.418785 12.211717 6.037226 8.005583 30 C 6.748423 10.301429 13.394033 7.206560 8.917242 31 C 8.171207 11.689771 14.646540 8.435416 10.172183 32 H 2.788453 2.392099 6.060857 3.295995 4.032917 33 H 3.236868 3.872030 7.397232 2.524681 2.072516 34 H 3.184686 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974480 6.910337 2.510428 5.181398 36 H 4.820706 3.960295 5.425582 3.092552 5.111946 37 H 3.909469 4.667689 7.042288 3.831217 5.900321 38 H 5.131452 4.526937 6.302807 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892296 40 H 6.938942 2.573578 2.603267 5.817683 4.983141 41 H 8.298888 5.180634 2.589078 4.749571 5.408202 42 H 5.648164 2.990747 5.848345 4.863895 2.123798 43 H 2.442509 6.799896 11.062931 6.058440 6.586804 44 H 7.925270 5.990194 6.566779 4.655633 3.121579 45 H 4.421378 8.664815 12.603438 6.928580 7.922155 46 H 4.892389 7.452191 10.082000 3.978127 6.234165 47 H 6.760358 10.823910 14.448643 8.405953 9.670300 48 H 7.097905 9.901160 12.328083 6.218769 8.363269 6 7 8 9 10 6 N 0.000000 7 N 5.203953 0.000000 8 N 7.028505 2.251491 0.000000 9 N 7.589586 10.927051 13.014389 0.000000 10 C 3.206153 2.955339 4.401936 10.344150 0.000000 11 C 2.479790 4.452507 5.824840 10.010164 1.553489 12 C 3.578277 2.420356 3.594054 10.432292 1.543457 13 C 4.636127 3.281044 4.147210 11.760324 1.526419 14 C 2.980710 5.377088 6.881299 10.012105 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074048 4.245516 12.877030 2.557949 17 C 5.434136 3.598496 4.517693 12.113564 2.540576 18 C 1.375802 6.064804 7.816794 6.845028 4.389793 19 C 6.826848 4.960206 4.705553 14.159872 3.846171 20 C 6.768927 4.565594 4.953594 13.457470 3.829727 21 C 6.083345 2.197314 1.321087 12.483864 3.520766 22 C 2.309349 6.452571 7.902798 7.752271 4.739254 23 C 7.345165 5.140500 5.021263 14.397328 4.310281 24 C 2.448499 6.838578 8.750984 5.378753 5.505860 25 C 6.509551 1.320303 1.352110 12.077385 4.057655 26 C 3.734541 7.966551 9.785662 4.820136 6.773424 27 C 2.820550 6.749146 8.844224 4.820511 5.594577 28 C 4.865295 8.865959 10.773589 3.501916 7.877826 29 C 4.202003 7.785689 9.922994 3.501749 6.886158 30 C 5.056046 8.788477 10.840426 2.586257 7.930799 31 C 6.448514 9.941898 12.019453 1.159565 9.250579 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018000 2.715249 4.196057 9.464815 2.150606 34 H 3.977839 3.295395 3.911182 11.034084 2.194111 35 H 2.727895 5.317447 7.084588 9.207606 2.809715 36 H 4.013345 5.451994 6.765720 10.959743 2.750785 37 H 3.219171 6.383882 7.831071 10.051014 3.485418 38 H 3.790119 2.022814 4.123746 9.716754 1.926986 39 H 5.191693 3.547344 4.890994 11.394906 2.708208 40 H 7.568735 5.763572 5.187620 15.010917 4.704396 41 H 7.498575 5.172828 5.592594 13.845860 4.699421 42 H 6.386840 3.221634 2.148615 13.041049 3.915777 43 H 3.348707 7.281855 8.626947 7.722482 5.747009 44 H 7.239604 2.096557 2.144263 12.325242 4.891237 45 H 4.094907 8.304123 9.957364 5.620079 7.044871 46 H 2.438929 6.065573 8.218447 5.636988 4.838870 47 H 5.828510 9.780643 11.619461 3.483766 8.844227 48 H 4.828559 7.985306 10.187742 3.483556 7.229819 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483978 17 C 3.538415 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400710 5.861057 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850102 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432142 5.994421 5.376859 22 C 3.901949 4.473673 6.137169 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544272 6.993919 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148099 6.641918 8.275844 6.581888 4.716048 27 C 5.193692 5.855506 7.017849 5.293068 4.109098 28 C 7.334742 7.787295 9.377829 7.640354 5.960095 29 C 6.552061 7.126022 8.283783 6.557423 5.490806 30 C 7.512326 8.003222 9.385704 7.633650 6.287951 31 C 8.884027 9.332740 10.683533 8.931519 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893254 4.193747 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718251 3.897208 2.125164 3.560890 4.885708 40 H 5.153940 5.039862 3.415770 5.640877 6.466006 41 H 5.587627 5.716930 3.413998 5.323682 6.974750 42 H 4.944646 2.859099 3.758271 6.230447 5.516780 43 H 4.933408 5.329759 7.130530 5.814566 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334654 6.773652 8.533655 6.910535 4.843371 46 H 4.539809 5.299937 6.186291 4.506464 3.702072 47 H 8.272115 8.666223 10.353246 8.623408 6.853539 48 H 7.012047 7.590561 8.540702 6.864721 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743587 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182219 6.836628 4.138276 4.804069 22 C 6.631724 7.218613 1.368576 7.985684 8.492370 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887987 7.715246 1.466499 9.231319 9.083540 25 C 4.525751 4.135587 7.347428 5.119585 4.766206 26 C 9.090097 9.062554 2.502870 10.451018 10.430052 27 C 8.091881 7.500319 2.474429 9.379234 8.864549 28 C 10.282361 10.051920 3.768525 11.633219 11.429333 29 C 9.407741 8.663014 3.750569 10.676540 10.014238 30 C 10.429464 9.877693 4.258803 11.740388 11.245475 31 C 11.772339 11.092325 5.685474 13.067213 12.447934 32 H 2.762487 3.830825 4.305385 3.980708 4.797048 33 H 4.117811 4.453458 3.631027 5.440120 5.704010 34 H 2.948164 4.200767 4.651189 4.234478 5.202720 35 H 4.557806 3.782428 4.045015 5.573038 4.940563 36 H 3.381296 2.936641 5.318385 4.156244 3.786663 37 H 4.560109 4.568724 4.300796 5.513610 5.517177 38 H 3.949306 2.842514 4.895521 4.994759 4.151074 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353267 4.695446 7.065881 4.017493 5.210525 43 H 7.544071 8.250247 2.210291 8.889713 9.512424 44 H 5.393286 4.648547 8.085355 5.858485 5.160749 45 H 9.206281 9.448615 2.733142 10.574191 10.794255 46 H 7.338336 6.552758 2.660253 8.577059 7.901318 47 H 11.206773 11.074436 4.640916 12.568377 12.452180 48 H 9.750347 8.750782 4.615147 10.960720 10.063745 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761445 8.801035 0.000000 24 C 7.896401 2.531834 9.738134 0.000000 25 C 2.087146 7.657195 5.202295 8.122602 0.000000 26 C 8.912049 3.017880 11.033329 1.399100 9.211213 27 C 8.141502 3.764934 9.692191 1.398722 8.031957 28 C 9.995377 4.397609 12.129749 2.417550 10.092103 29 C 9.312496 4.943824 10.918375 2.418300 9.024066 30 C 10.181118 5.202204 12.082111 2.792497 10.010481 31 C 11.436388 6.605427 13.347027 4.219188 11.123799 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238321 3.780977 6.088320 4.662056 3.880037 34 H 2.642336 4.406320 5.187478 5.937521 4.126717 35 H 6.316093 4.846448 5.701642 4.826104 6.494157 36 H 5.972467 5.788610 4.296702 6.344173 6.424796 37 H 6.863823 4.692746 5.909591 5.329500 7.510078 38 H 3.744421 5.590425 5.040340 5.599562 3.221469 39 H 4.668067 7.182955 3.362987 7.318940 4.213310 40 H 4.589982 8.502924 2.156410 9.959657 5.817697 41 H 5.635155 9.353994 2.137022 9.740790 5.274020 42 H 1.077115 6.822368 4.895899 8.238484 3.143558 43 H 7.510346 1.076282 9.768394 2.937898 8.441037 44 H 3.128021 8.504410 5.727345 8.732612 1.077061 45 H 9.000549 2.719319 11.276716 2.156614 9.517941 46 H 7.565204 4.027253 8.792130 2.139464 7.353708 47 H 10.826344 5.055485 13.115517 3.397027 10.980792 48 H 9.686290 5.882191 11.069594 3.398077 9.185498 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702887 5.016050 6.812680 6.247258 7.051859 34 H 6.926198 6.456176 8.163870 7.768179 8.539976 35 H 6.178236 4.575604 7.103725 5.757290 6.927358 36 H 7.653995 6.268859 8.694864 7.498365 8.630578 37 H 6.517111 5.458920 7.590486 6.699544 7.673561 38 H 6.893229 5.304872 7.759301 6.383238 7.540507 39 H 8.694846 6.926429 9.576411 7.997099 9.269958 40 H 11.122612 10.213011 12.353200 11.537613 12.547788 41 H 11.112820 9.388757 12.037314 10.458723 11.743643 42 H 9.189163 8.637598 10.351370 9.863676 10.662763 43 H 2.908290 4.307747 4.241278 5.305488 5.281415 44 H 9.824029 8.502520 10.603588 9.386959 10.406285 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370123 3.318767 0.000000 34 H 9.909966 2.561310 1.772637 0.000000 35 H 8.162807 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719848 4.512908 1.770738 37 H 8.970888 2.478189 4.894800 4.821658 1.768292 38 H 8.713362 4.021779 2.544921 3.482242 3.454397 39 H 10.416459 4.278497 4.487972 4.651810 3.448743 40 H 13.901053 4.516154 6.118425 4.701617 6.456066 41 H 12.881614 5.766059 6.551630 6.204166 5.486911 42 H 11.964012 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596263 5.166212 5.904581 44 H 11.432350 6.842597 4.767221 5.174695 7.102938 45 H 4.570285 6.834523 5.859000 6.894121 6.664564 46 H 4.584599 5.546141 4.578358 5.999167 3.685742 47 H 2.667719 8.937571 7.673783 8.976746 8.131231 48 H 2.667347 8.015248 6.766800 8.330685 5.952924 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061704 4.609043 2.381089 0.000000 40 H 4.977732 6.181758 5.966490 4.938706 0.000000 41 H 4.436610 6.201638 4.705818 2.493313 4.286128 42 H 6.206951 6.988945 4.556935 5.337554 4.233849 43 H 6.830304 5.665771 6.565510 8.234415 9.341153 44 H 7.102118 8.264602 3.738352 4.569106 6.585325 45 H 7.989533 6.769631 7.381976 9.192506 11.158739 46 H 5.410886 4.803191 4.449713 5.924749 9.460686 47 H 9.690123 8.521475 8.767003 10.624906 13.251731 48 H 7.718275 7.075743 6.508726 7.981321 11.877484 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392872 7.468864 0.000000 44 H 5.468301 4.156283 9.291931 0.000000 45 H 11.550391 9.158387 2.244359 10.207867 0.000000 46 H 8.378427 8.120493 4.776498 7.796906 4.282069 47 H 13.082083 11.137510 4.688859 11.499862 2.448300 48 H 10.402223 10.322494 6.323702 9.440378 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900743 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067097799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668935774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2451. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 2 cycles NFock= 2 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000681 -0.000003240 -0.000002016 2 9 0.000000404 -0.000003343 -0.000000846 3 9 0.000000120 0.000000007 -0.000000527 4 8 -0.000000225 0.000001375 0.000000619 5 7 -0.000000410 -0.000001855 0.000002985 6 7 0.000000365 0.000000147 -0.000001429 7 7 -0.000000820 -0.000000156 0.000003941 8 7 -0.000000828 -0.000002126 0.000004908 9 7 -0.000000353 0.000004829 0.000000351 10 6 0.000000030 -0.000000273 0.000000023 11 6 0.000000434 -0.000000631 -0.000001860 12 6 -0.000000181 -0.000001797 0.000001331 13 6 0.000000057 -0.000000217 -0.000000093 14 6 0.000000597 0.000001006 -0.000003090 15 6 0.000000389 -0.000001055 -0.000001683 16 6 0.000000200 -0.000001748 -0.000000506 17 6 -0.000000143 0.000001413 0.000000108 18 6 0.000000339 -0.000000656 -0.000001264 19 6 0.000000279 -0.000001704 -0.000000708 20 6 -0.000000123 0.000001503 0.000000023 21 6 -0.000000671 -0.000002813 0.000003609 22 6 0.000000530 -0.000002486 -0.000001705 23 6 0.000000093 -0.000000065 -0.000000377 24 6 0.000000114 0.000000489 -0.000000993 25 6 -0.000001290 -0.000000526 0.000005330 26 6 0.000000285 -0.000000175 -0.000001030 27 6 -0.000000009 0.000002333 -0.000000602 28 6 0.000000117 0.000000942 -0.000000759 29 6 -0.000000124 0.000003443 -0.000000208 30 6 -0.000000073 0.000002748 -0.000000270 31 6 -0.000000442 0.000003853 0.000000147 32 1 0.000000630 -0.000001811 -0.000002374 33 1 -0.000000241 -0.000001626 0.000001647 34 1 0.000000034 -0.000003167 0.000000798 35 1 0.000000421 0.000002208 -0.000002598 36 1 0.000000595 0.000001334 -0.000003186 37 1 0.000000913 0.000000721 -0.000004421 38 1 -0.000000515 0.000001436 0.000001903 39 1 -0.000000266 0.000002612 0.000000468 40 1 0.000000421 -0.000002923 -0.000001015 41 1 -0.000000234 0.000002766 0.000000239 42 1 -0.000000396 -0.000004238 0.000003128 43 1 0.000000579 -0.000003413 -0.000001704 44 1 -0.000001352 0.000000399 0.000006230 45 1 0.000000393 -0.000001601 -0.000001329 46 1 -0.000000075 0.000002859 -0.000000554 47 1 0.000000100 0.000000368 -0.000000724 48 1 -0.000000350 0.000004855 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000027 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 72 Trust test= 0.00D+00 RLast= 8.73D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00222 0.00335 0.00356 0.00625 Eigenvalues --- 0.00830 0.00995 0.01288 0.01449 0.01610 Eigenvalues --- 0.01722 0.01872 0.01934 0.02118 0.02123 Eigenvalues --- 0.02180 0.02189 0.02208 0.02226 0.02235 Eigenvalues --- 0.02239 0.02245 0.02257 0.02285 0.02285 Eigenvalues --- 0.02303 0.02316 0.02320 0.02334 0.02502 Eigenvalues --- 0.02541 0.02620 0.03165 0.03289 0.04049 Eigenvalues --- 0.04939 0.05137 0.05175 0.05415 0.05613 Eigenvalues --- 0.05673 0.05749 0.06023 0.06407 0.06533 Eigenvalues --- 0.07550 0.08265 0.08623 0.09382 0.12505 Eigenvalues --- 0.14825 0.15234 0.15574 0.15957 0.15987 Eigenvalues --- 0.15998 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16027 0.16059 0.16081 0.16528 0.17171 Eigenvalues --- 0.18084 0.19920 0.20629 0.21917 0.22176 Eigenvalues --- 0.22790 0.22874 0.23085 0.24018 0.24053 Eigenvalues --- 0.24279 0.24533 0.24759 0.24985 0.25079 Eigenvalues --- 0.25266 0.25887 0.26609 0.27092 0.27899 Eigenvalues --- 0.28630 0.29492 0.29903 0.30400 0.32188 Eigenvalues --- 0.33170 0.33285 0.34248 0.34670 0.34972 Eigenvalues --- 0.35002 0.35060 0.35368 0.35422 0.35814 Eigenvalues --- 0.35935 0.35947 0.35983 0.36027 0.36061 Eigenvalues --- 0.36145 0.36318 0.36477 0.36541 0.36863 Eigenvalues --- 0.37605 0.41564 0.42240 0.42526 0.43005 Eigenvalues --- 0.43542 0.44966 0.45601 0.46347 0.46887 Eigenvalues --- 0.47133 0.47425 0.47957 0.48190 0.48364 Eigenvalues --- 0.48533 0.49738 0.50081 0.51594 0.52635 Eigenvalues --- 0.53573 0.53777 0.55888 0.57400 0.61646 Eigenvalues --- 0.65733 0.66545 1.28545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.24539619D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.72636807D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.88953 0.00000 0.00000 0.00001 0.00001 -2.88952 D6 -0.81257 -0.00000 0.00000 0.00001 0.00001 -0.81256 D7 1.30987 -0.00000 0.00000 0.00001 0.00001 1.30988 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00001 -0.00001 -1.01145 D11 1.06432 -0.00000 0.00000 -0.00001 -0.00001 1.06432 D12 3.13147 -0.00000 0.00000 -0.00001 -0.00001 3.13146 D13 1.97096 -0.00000 0.00000 -0.00001 -0.00001 1.97095 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00001 -0.00001 -0.16933 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00001 -0.00001 -3.13919 D24 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00001 -0.00001 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00001 -0.00001 -3.00428 D33 -2.98642 -0.00000 0.00000 -0.00001 -0.00001 -2.98643 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83165 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00001 -0.00001 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00001 -0.00001 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00001 -0.00001 0.10127 D50 1.18378 -0.00000 0.00000 -0.00001 -0.00001 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00001 -0.00001 -1.95813 D52 -0.93770 -0.00000 0.00000 -0.00001 -0.00001 -0.93771 D53 2.20358 -0.00000 0.00000 -0.00001 -0.00001 2.20357 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00003 -0.00003 1.84480 D64 -1.29074 -0.00000 0.00000 -0.00002 -0.00002 -1.29076 D65 -2.27492 -0.00000 0.00000 -0.00003 -0.00003 -2.27495 D66 0.87270 -0.00000 0.00000 -0.00002 -0.00002 0.87268 D67 -0.18638 -0.00000 0.00000 -0.00003 -0.00003 -0.18641 D68 2.96124 -0.00000 0.00000 -0.00002 -0.00002 2.96122 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00008 -0.00008 -3.07010 D90 0.07127 -0.00000 0.00000 -0.00008 -0.00008 0.07120 D91 0.07356 -0.00000 0.00000 -0.00008 -0.00008 0.07348 D92 -3.06833 -0.00000 0.00000 -0.00008 -0.00008 -3.06841 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000406 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.648492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564403 2.599772 2 9 0 -3.557545 -0.955233 1.729957 3 9 0 -6.923249 -0.957189 -1.512662 4 8 0 -0.782800 0.323045 -1.210270 5 7 0 -2.190497 1.985939 0.815567 6 7 0 1.565195 -1.041336 0.233699 7 7 0 -1.982656 2.729263 -0.292281 8 7 0 -3.806331 3.454617 0.811025 9 7 0 8.667030 0.760972 -1.745564 10 6 0 -1.503981 -0.181559 -0.113324 11 6 0 -0.863014 -1.542971 0.272742 12 6 0 -1.380933 0.814004 1.059695 13 6 0 -2.968599 -0.394077 -0.487068 14 6 0 -0.774494 -2.470689 -0.935658 15 6 0 0.493441 -1.360952 0.887038 16 6 0 -3.929607 -0.773122 0.442998 17 6 0 -3.407208 -0.213316 -1.795954 18 6 0 2.658354 -0.932568 1.061953 19 6 0 -5.260545 -0.969060 0.133858 20 6 0 -4.733948 -0.399425 -2.159456 21 6 0 -3.286310 2.421602 1.449563 22 6 0 2.399022 -1.179734 2.382808 23 6 0 -5.637141 -0.774505 -1.182871 24 6 0 3.955759 -0.572923 0.480564 25 6 0 -2.976709 3.597030 -0.247109 26 6 0 5.120955 -0.528638 1.253764 27 6 0 4.037010 -0.265535 -0.881543 28 6 0 6.333021 -0.185239 0.687643 29 6 0 5.244378 0.078484 -1.459361 30 6 0 6.401091 0.120812 -0.675780 31 6 0 7.651110 0.474143 -1.265745 32 1 0 -1.516344 -1.984673 1.025784 33 1 0 -0.338605 1.115790 1.145204 34 1 0 -1.705217 0.377026 1.998929 35 1 0 -0.101482 -2.047647 -1.677037 36 1 0 -1.756162 -2.607064 -1.386175 37 1 0 -0.393815 -3.444363 -0.632728 38 1 0 -1.026787 1.259170 -1.300701 39 1 0 -2.679455 0.074569 -2.539648 40 1 0 -5.971756 -1.258756 0.891651 41 1 0 -5.066918 -0.258325 -3.176678 42 1 0 -3.653753 1.967946 2.354747 43 1 0 3.073731 -1.158458 3.221078 44 1 0 -3.098712 4.356370 -1.001149 45 1 0 5.086016 -0.768691 2.306811 46 1 0 3.137270 -0.299861 -1.477196 47 1 0 7.227827 -0.154691 1.292013 48 1 0 5.298248 0.315036 -2.512125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433313 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518659 4.240064 6.279773 0.000000 5 N 4.941204 3.369780 6.039999 2.975037 0.000000 6 N 2.557699 5.337478 8.666634 3.075657 4.858826 7 N 5.852262 4.488344 6.284004 2.841169 1.350205 8 N 7.008590 4.511442 5.880368 4.799387 2.183564 9 N 9.328494 12.824385 15.686399 9.475104 11.222559 10 C 3.786655 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119200 6.344860 2.384906 3.809209 12 C 3.543377 2.883937 6.361714 2.398238 1.445138 13 C 4.970086 2.361557 4.124099 2.411432 2.822547 14 C 3.954071 4.140952 6.358522 2.807211 4.993334 15 C 1.743272 4.157596 7.805695 2.977136 4.290723 16 C 5.210157 1.351983 3.580556 3.719849 3.282640 17 C 6.197005 3.606257 3.605016 2.741939 3.624520 18 C 2.533474 6.251731 9.921510 4.310580 5.664781 19 C 6.520910 2.334081 2.340032 4.850405 4.315315 20 C 7.351533 4.101266 2.349995 4.127286 4.583652 21 C 5.785884 3.399295 5.780859 4.212626 1.338865 22 C 1.710317 5.996441 10.105887 5.029170 5.791495 23 C 7.462296 3.583566 1.340227 4.976946 4.846973 24 C 3.971408 7.626066 11.066771 5.110344 6.666069 25 C 6.972013 4.996925 6.157736 4.057080 2.083992 26 C 4.692396 8.702017 12.365259 6.453770 7.744188 27 C 4.963134 8.060576 11.000181 4.866729 6.836020 28 C 6.063432 9.975099 13.459789 7.382095 8.796632 29 C 6.277314 9.418820 12.211741 6.037279 8.005689 30 C 6.748424 10.301450 13.394047 7.206585 8.917298 31 C 8.171209 11.689794 14.646557 8.435446 10.172248 32 H 2.788454 2.392093 6.060862 3.295995 4.032918 33 H 3.236836 3.872033 7.397231 2.524681 2.072516 34 H 3.184666 2.297473 6.429562 3.339570 2.055345 35 H 4.386805 4.974469 6.910327 2.510427 5.181396 36 H 4.820714 3.960278 5.425576 3.092558 5.111945 37 H 3.909489 4.667679 7.042288 3.831217 5.900322 38 H 5.131426 4.526942 6.302812 0.971615 2.522103 39 H 6.390499 4.478958 4.486537 2.329439 3.892285 40 H 6.938939 2.573577 2.603268 5.817683 4.983146 41 H 8.298884 5.180633 2.589078 4.749571 5.408191 42 H 5.648149 2.990751 5.848322 4.863890 2.123798 43 H 2.442508 6.799894 11.062930 6.058427 6.586791 44 H 7.925241 5.990209 6.566783 4.655630 3.121579 45 H 4.421377 8.664797 12.603426 6.928546 7.922086 46 H 4.892394 7.452241 10.082033 3.978217 6.234320 47 H 6.760356 10.823904 14.448638 8.405938 9.670270 48 H 7.097907 9.901207 12.328117 6.218844 8.363417 6 7 8 9 10 6 N 0.000000 7 N 5.203971 0.000000 8 N 7.028527 2.251491 0.000000 9 N 7.589588 10.927123 13.014477 0.000000 10 C 3.206164 2.955340 4.401932 10.344179 0.000000 11 C 2.479791 4.452508 5.824839 10.010168 1.553489 12 C 3.578300 2.420356 3.594054 10.432347 1.543457 13 C 4.636134 3.281048 4.147202 11.760349 1.526419 14 C 2.980703 5.377089 6.881292 10.012091 2.539390 15 C 1.295247 4.924602 6.456277 8.845378 2.526141 16 C 5.505324 4.074058 4.245517 12.877054 2.557949 17 C 5.434142 3.598493 4.517673 12.113588 2.540576 18 C 1.375802 6.064811 7.816809 6.845029 4.389798 19 C 6.826853 4.960216 4.705552 14.159894 3.846171 20 C 6.768933 4.565593 4.953572 13.457491 3.829727 21 C 6.083368 2.197314 1.321087 12.483945 3.520761 22 C 2.309348 6.452555 7.902791 7.752272 4.739247 23 C 7.345169 5.140505 5.021250 14.397348 4.310281 24 C 2.448499 6.838604 8.751018 5.378754 5.505873 25 C 6.509570 1.320303 1.352110 12.077469 4.057654 26 C 3.734544 7.966522 9.785641 4.820136 6.773417 27 C 2.820549 6.749254 8.844338 4.820512 5.594622 28 C 4.865298 8.865949 10.773589 3.501915 7.877827 29 C 4.202004 7.785804 9.923118 3.501749 6.886203 30 C 5.056049 8.788533 10.840494 2.586257 7.930823 31 C 6.448517 9.941965 12.019532 1.159565 9.250606 32 H 3.318609 4.916902 5.905593 10.905046 2.132824 33 H 3.018028 2.715246 4.196058 9.464878 2.150606 34 H 3.977862 3.295395 3.911184 11.034136 2.194112 35 H 2.727891 5.317446 7.084579 9.207597 2.809713 36 H 4.013341 5.451998 6.765712 10.959733 2.750785 37 H 3.219155 6.383884 7.831066 10.050978 3.485418 38 H 3.790129 2.022813 4.123741 9.716799 1.926987 39 H 5.191700 3.547335 4.890970 11.394930 2.708208 40 H 7.568739 5.763584 5.187625 15.010938 4.704396 41 H 7.498580 5.172823 5.592566 13.845880 4.699420 42 H 6.386865 3.221634 2.148615 13.041129 3.915771 43 H 3.348706 7.281835 8.626938 7.722483 5.747001 44 H 7.239621 2.096558 2.144263 12.325328 4.891237 45 H 4.094913 8.304040 9.957285 5.620078 7.044845 46 H 2.438927 6.065745 8.218616 5.636988 4.838942 47 H 5.828513 9.780602 11.619427 3.483766 8.844216 48 H 4.828558 7.985472 10.187916 3.483557 7.229881 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524404 0.000000 14 C 1.526017 3.890811 3.054119 0.000000 15 C 1.500154 2.876373 3.848212 2.482216 0.000000 16 C 3.166330 3.065130 1.390048 3.838901 4.483979 17 C 3.538419 3.649096 1.392205 3.573097 4.871404 18 C 3.659983 4.400723 5.861061 4.259191 2.213810 19 C 4.436997 4.368968 2.443189 4.850094 5.816289 20 C 4.712475 4.803962 2.431742 4.633044 6.126276 21 C 4.793236 2.523258 3.432132 5.994415 5.376864 22 C 3.901948 4.473666 6.137165 4.769694 2.429281 23 C 5.049914 5.066336 2.783879 5.155918 6.497113 24 C 4.919833 5.544299 6.993928 5.289848 3.574054 25 C 5.581896 3.464025 3.998323 6.491615 6.157094 26 C 6.148103 6.641905 8.275838 6.581904 4.716050 27 C 5.193694 5.855589 7.017884 5.293034 4.109099 28 C 7.334746 7.787297 9.377830 7.640363 5.960097 29 C 6.552064 7.126106 8.283820 6.557391 5.490808 30 C 7.512329 8.003268 9.385724 7.633639 6.287953 31 C 8.884031 9.332791 10.683556 8.931506 7.696381 32 H 1.090418 2.802156 2.632063 2.152628 2.108913 33 H 2.846964 1.088501 3.443962 4.169271 2.625491 34 H 2.715772 1.085482 2.893253 4.193749 3.015123 35 H 2.153199 4.161219 3.517198 1.086993 2.720288 36 H 2.163796 4.222178 2.678751 1.088685 3.432347 37 H 2.157618 4.687471 3.994367 1.088450 2.727181 38 H 3.217846 2.427974 2.676913 3.756162 3.736620 39 H 3.718257 3.897203 2.125164 3.560899 4.885710 40 H 5.153937 5.039864 3.415770 5.640866 6.466006 41 H 5.587632 5.716925 3.413997 5.323686 6.974752 42 H 4.944644 2.859100 3.758258 6.230440 5.516788 43 H 4.933407 5.329749 7.130525 5.814572 3.485204 44 H 6.436099 4.443669 4.779954 7.212144 7.011175 45 H 6.334659 6.773600 8.533635 6.910570 4.843374 46 H 4.539810 5.300064 6.186346 4.506402 3.702074 47 H 8.272118 8.666204 10.353238 8.623428 6.853541 48 H 7.012048 7.590673 8.540753 6.864671 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618894 6.743589 0.000000 19 C 1.380346 2.780320 7.973184 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410758 4.182199 6.836646 4.138270 4.804048 22 C 6.631722 7.218609 1.368576 7.985683 8.492368 23 C 2.357779 2.379790 8.595316 1.383275 1.382085 24 C 7.887997 7.715254 1.466499 9.231327 9.083547 25 C 4.525759 4.135576 7.347437 5.119593 4.766196 26 C 9.090093 9.062548 2.502870 10.451015 10.430048 27 C 8.091912 7.500351 2.474430 9.379260 8.864576 28 C 10.282363 10.051920 3.768526 11.633221 11.429333 29 C 9.407774 8.663048 3.750570 10.676569 10.014267 30 C 10.429483 9.877711 4.258804 11.740405 11.245490 31 C 11.772361 11.092346 5.685475 13.067233 12.447952 32 H 2.762487 3.830832 4.305384 3.980709 4.797055 33 H 4.117812 4.453454 3.631042 5.440121 5.704007 34 H 2.948165 4.200764 4.651205 4.234478 5.202716 35 H 4.557796 3.782424 4.045017 5.573026 4.940557 36 H 3.381284 2.936648 5.318384 4.156232 3.786667 37 H 4.560103 4.568730 4.300790 5.513605 5.517182 38 H 3.949312 2.842516 4.895519 4.994765 4.151078 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859154 8.637951 1.078886 3.402921 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353257 4.695424 7.065904 4.017479 5.210499 43 H 7.544068 8.250241 2.210291 8.889712 9.512420 44 H 5.393296 4.648539 8.085361 5.858496 5.160743 45 H 9.206263 9.448597 2.733143 10.574177 10.794239 46 H 7.338384 6.552808 2.660255 8.577099 7.901359 47 H 11.206766 11.074427 4.640916 12.568371 12.452172 48 H 9.750392 8.750830 4.615148 10.960759 10.063786 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761430 8.801033 0.000000 24 C 7.896437 2.531834 9.738141 0.000000 25 C 2.087146 7.657181 5.202294 8.122631 0.000000 26 C 8.912035 3.017878 11.033326 1.399100 9.211184 27 C 8.141608 3.764937 9.692216 1.398722 8.032071 28 C 9.995383 4.397607 12.129750 2.417551 10.092095 29 C 9.312609 4.943827 10.918402 2.418300 9.024190 30 C 10.181182 5.202205 12.082126 2.792498 10.010544 31 C 11.436462 6.605428 13.347045 4.219189 11.123874 32 H 4.767350 4.221319 4.829454 5.677518 5.908327 33 H 3.238324 3.780965 6.088319 4.662088 3.880035 34 H 2.642338 4.406319 5.187475 5.937549 4.126718 35 H 6.316086 4.846456 5.701632 4.826102 6.494151 36 H 5.972458 5.788614 4.296697 6.344169 6.424795 37 H 6.863819 4.692754 5.909591 5.329483 7.510077 38 H 3.744416 5.590407 5.040345 5.599574 3.221466 39 H 4.668045 7.182951 3.362987 7.318948 4.213292 40 H 4.589981 8.502924 2.156410 9.959665 5.817709 41 H 5.635130 9.353991 2.137022 9.740796 5.274004 42 H 1.077115 6.822373 4.895876 8.238523 3.143558 43 H 7.510341 1.076282 9.768392 2.937898 8.441020 44 H 3.128021 8.504393 5.727349 8.732638 1.077061 45 H 9.000483 2.719314 11.276702 2.156614 9.517855 46 H 7.565360 4.027259 8.792167 2.139464 7.353884 47 H 10.826319 5.055482 13.115510 3.397027 10.980749 48 H 9.686445 5.882194 11.069631 3.398077 9.185678 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782167 0.000000 29 C 2.782962 1.382013 2.421635 0.000000 30 C 2.404926 2.404263 1.399007 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798952 6.118257 8.060076 7.492658 8.367446 33 H 5.702871 5.016152 6.812682 6.247357 7.051913 34 H 6.926191 6.456251 8.163876 7.768254 8.540020 35 H 6.178255 4.575571 7.103739 5.757260 6.927351 36 H 7.654010 6.268832 8.694874 7.498339 8.630570 37 H 6.517131 5.458852 7.590493 6.699477 7.673531 38 H 6.893205 5.304946 7.759291 6.383314 7.540541 39 H 8.694840 6.926463 9.576410 7.997135 9.269976 40 H 11.122610 10.213036 12.353202 11.537640 12.547804 41 H 11.112815 9.388781 12.037314 10.458750 11.743657 42 H 9.189157 8.637700 10.351382 9.863784 10.662828 43 H 2.908286 4.307751 4.241276 5.305492 5.281416 44 H 9.823994 8.502637 10.603575 9.387088 10.406348 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862375 1.080220 3.399779 2.152116 48 H 3.863306 2.141630 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370182 3.318764 0.000000 34 H 9.910014 2.561310 1.772638 0.000000 35 H 8.162798 3.051400 4.246011 4.686548 0.000000 36 H 9.899753 2.502484 4.719850 4.512906 1.770738 37 H 8.970854 2.478190 4.894802 4.821660 1.768292 38 H 8.713402 4.021779 2.544917 3.482241 3.454396 39 H 10.416480 4.278505 4.487968 4.651807 3.448745 40 H 13.901071 4.516154 6.118426 4.701618 6.456053 41 H 12.881631 5.766068 6.551626 6.204162 5.486907 42 H 11.964086 4.685921 3.630340 2.540556 6.708122 43 H 6.614330 5.154681 4.596248 5.166208 5.904589 44 H 11.432426 6.842600 4.767219 5.174696 7.102932 45 H 4.570284 6.834530 5.858935 6.894077 6.664602 46 H 4.584598 5.546136 4.578511 5.999275 3.685676 47 H 2.667720 8.937574 7.673759 8.976732 8.131255 48 H 2.667347 8.015243 6.766933 8.330784 5.952875 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935360 4.792709 0.000000 39 H 3.061720 4.609054 2.381088 0.000000 40 H 4.977716 6.181750 5.966496 4.938706 0.000000 41 H 4.436619 6.201646 4.705820 2.493312 4.286128 42 H 6.206937 6.988940 4.556931 5.337531 4.233839 43 H 6.830308 5.665780 6.565490 8.234408 9.341153 44 H 7.102119 8.264601 3.738349 4.569089 6.585341 45 H 7.989566 6.769687 7.381918 9.192486 11.158726 46 H 5.410836 4.803081 4.449842 5.924803 9.460723 47 H 9.690143 8.521502 8.766972 10.624896 13.251726 48 H 7.718233 7.075648 6.508840 7.981373 11.877521 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392868 7.468867 0.000000 44 H 5.468288 4.156282 9.291910 0.000000 45 H 11.550377 9.158332 2.244347 10.207773 0.000000 46 H 8.378465 8.120636 4.776505 7.797088 4.282069 47 H 13.082075 11.137494 4.688854 11.499811 2.448298 48 H 10.402261 10.322639 6.323708 9.440570 4.943850 46 47 48 46 H 0.000000 47 H 4.941886 0.000000 48 H 2.473661 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900756 0.0620327 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4058116501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3659954431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2407. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2796 2466. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000573 -0.000003349 -0.000002067 2 9 0.000000397 -0.000003321 -0.000000849 3 9 0.000000202 0.000000013 -0.000000462 4 8 -0.000000137 0.000001348 0.000000653 5 7 -0.000000744 -0.000001754 0.000002713 6 7 0.000000237 0.000000072 -0.000001430 7 7 -0.000000639 -0.000000166 0.000003983 8 7 -0.000001081 -0.000002306 0.000005231 9 7 -0.000000412 0.000004814 0.000000328 10 6 0.000000127 -0.000000231 -0.000000049 11 6 0.000000422 -0.000000609 -0.000001762 12 6 -0.000000189 -0.000001691 0.000001390 13 6 -0.000000048 -0.000000209 -0.000000167 14 6 0.000000613 0.000000923 -0.000003144 15 6 0.000000510 -0.000000936 -0.000001704 16 6 0.000000164 -0.000001783 -0.000000504 17 6 -0.000000160 0.000001352 0.000000134 18 6 0.000000122 -0.000000718 -0.000001536 19 6 0.000000450 -0.000001675 -0.000000553 20 6 -0.000000070 0.000001485 0.000000066 21 6 -0.000000487 -0.000002792 0.000004005 22 6 0.000000618 -0.000002425 -0.000001491 23 6 -0.000000074 -0.000000029 -0.000000661 24 6 0.000000427 0.000000537 -0.000000903 25 6 -0.000001041 -0.000000614 0.000005088 26 6 0.000000215 -0.000000250 -0.000000956 27 6 -0.000000042 0.000002403 -0.000000748 28 6 0.000000053 0.000000829 -0.000000491 29 6 -0.000000329 0.000003458 -0.000000270 30 6 -0.000000142 0.000002740 -0.000000369 31 6 -0.000000212 0.000003943 0.000000150 32 1 0.000000601 -0.000001794 -0.000002391 33 1 -0.000000297 -0.000001614 0.000001702 34 1 0.000000052 -0.000003187 0.000000720 35 1 0.000000423 0.000002203 -0.000002598 36 1 0.000000648 0.000001352 -0.000003153 37 1 0.000000891 0.000000755 -0.000004425 38 1 -0.000000573 0.000001385 0.000001907 39 1 -0.000000296 0.000002599 0.000000520 40 1 0.000000365 -0.000002919 -0.000001005 41 1 -0.000000241 0.000002755 0.000000229 42 1 -0.000000348 -0.000004168 0.000002961 43 1 0.000000662 -0.000003420 -0.000001675 44 1 -0.000001365 0.000000464 0.000006145 45 1 0.000000386 -0.000001606 -0.000001395 46 1 -0.000000058 0.000002884 -0.000000518 47 1 0.000000176 0.000000347 -0.000000706 48 1 -0.000000348 0.000004905 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006145 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000058 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 73 DE= 1.55D-11 DEPred=-1.65D-11 R=-9.38D-01 Trust test=-9.38D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00247 0.00335 0.00364 0.00630 Eigenvalues --- 0.00821 0.00994 0.01275 0.01458 0.01611 Eigenvalues --- 0.01717 0.01872 0.01938 0.02118 0.02123 Eigenvalues --- 0.02180 0.02188 0.02209 0.02226 0.02235 Eigenvalues --- 0.02238 0.02245 0.02257 0.02285 0.02289 Eigenvalues --- 0.02303 0.02316 0.02320 0.02334 0.02500 Eigenvalues --- 0.02541 0.02620 0.03162 0.03289 0.04033 Eigenvalues --- 0.04935 0.05107 0.05174 0.05413 0.05611 Eigenvalues --- 0.05672 0.05748 0.06030 0.06385 0.06525 Eigenvalues --- 0.07552 0.08256 0.08653 0.09361 0.12491 Eigenvalues --- 0.14744 0.15210 0.15575 0.15957 0.15986 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16012 Eigenvalues --- 0.16029 0.16060 0.16079 0.16531 0.17176 Eigenvalues --- 0.18051 0.19915 0.20561 0.21906 0.22172 Eigenvalues --- 0.22704 0.22862 0.23098 0.23976 0.24097 Eigenvalues --- 0.24300 0.24541 0.24761 0.24979 0.25078 Eigenvalues --- 0.25269 0.25894 0.26651 0.27012 0.27827 Eigenvalues --- 0.28589 0.29487 0.29831 0.30280 0.32032 Eigenvalues --- 0.33178 0.33279 0.34234 0.34675 0.34976 Eigenvalues --- 0.35004 0.35060 0.35363 0.35419 0.35822 Eigenvalues --- 0.35933 0.35947 0.35984 0.36025 0.36063 Eigenvalues --- 0.36150 0.36340 0.36480 0.36535 0.36862 Eigenvalues --- 0.37620 0.41559 0.42221 0.42504 0.43004 Eigenvalues --- 0.43547 0.44923 0.45465 0.46356 0.46845 Eigenvalues --- 0.47134 0.47425 0.47982 0.48197 0.48367 Eigenvalues --- 0.48577 0.49785 0.50081 0.51574 0.52594 Eigenvalues --- 0.53579 0.53781 0.55906 0.57383 0.61455 Eigenvalues --- 0.65719 0.66549 1.28525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.18321302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36070 0.63930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 0.00000 -0.00000 2.26841 A6 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 -0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 -0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 -0.00000 0.00000 -0.00000 3.13792 D5 -2.88952 -0.00000 -0.00000 -0.00000 -0.00001 -2.88953 D6 -0.81256 -0.00000 -0.00000 -0.00000 -0.00001 -0.81257 D7 1.30988 0.00000 -0.00000 -0.00000 -0.00001 1.30987 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01145 0.00000 0.00000 0.00000 0.00001 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00001 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00001 3.13147 D13 1.97095 0.00000 0.00001 0.00000 0.00001 1.97096 D14 -2.23647 0.00000 0.00001 0.00000 0.00001 -2.23646 D15 -0.16933 0.00000 0.00001 0.00000 0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 -0.00000 0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 -0.00000 -0.00000 -0.00001 0.13198 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00428 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98643 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83165 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04001 D49 0.10127 0.00000 0.00000 0.00000 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95813 0.00000 0.00000 0.00000 0.00001 -1.95812 D52 -0.93771 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20357 0.00000 0.00001 0.00000 0.00001 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84480 0.00000 0.00002 0.00000 0.00002 1.84482 D64 -1.29076 0.00000 0.00001 0.00000 0.00002 -1.29074 D65 -2.27495 0.00000 0.00002 0.00000 0.00002 -2.27493 D66 0.87268 0.00000 0.00001 0.00000 0.00002 0.87270 D67 -0.18641 0.00000 0.00002 0.00000 0.00002 -0.18639 D68 2.96122 0.00000 0.00001 0.00000 0.00002 2.96124 D69 0.00562 0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13944 -0.00000 0.00001 -0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07010 0.00000 0.00005 -0.00000 0.00005 -3.07005 D90 0.07120 0.00000 0.00005 -0.00000 0.00005 0.07124 D91 0.07348 0.00000 0.00005 -0.00000 0.00005 0.07353 D92 -3.06841 0.00000 0.00005 -0.00000 0.00005 -3.06836 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00001 -0.00000 0.00001 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13391 -0.00000 0.00001 -0.00000 0.00001 -3.13390 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13458 D112 -0.00411 0.00000 -0.00000 0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.474414D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564427 2.599776 2 9 0 -3.557543 -0.955204 1.729966 3 9 0 -6.923253 -0.957185 -1.512646 4 8 0 -0.782797 0.323021 -1.210284 5 7 0 -2.190480 1.985942 0.815544 6 7 0 1.565190 -1.041340 0.233705 7 7 0 -1.982644 2.729251 -0.292314 8 7 0 -3.806301 3.454633 0.811004 9 7 0 8.667009 0.761025 -1.745554 10 6 0 -1.503978 -0.181568 -0.113330 11 6 0 -0.863018 -1.542980 0.272748 12 6 0 -1.380921 0.814006 1.059679 13 6 0 -2.968598 -0.394083 -0.487067 14 6 0 -0.774501 -2.470709 -0.935644 15 6 0 0.493437 -1.360962 0.887044 16 6 0 -3.929607 -0.773108 0.443006 17 6 0 -3.407209 -0.213338 -1.795955 18 6 0 2.658350 -0.932579 1.061958 19 6 0 -5.260547 -0.969042 0.133871 20 6 0 -4.733951 -0.399445 -2.159453 21 6 0 -3.286281 2.421622 1.449548 22 6 0 2.399022 -1.179756 2.382811 23 6 0 -5.637144 -0.774504 -1.182860 24 6 0 3.955753 -0.572924 0.480569 25 6 0 -2.976689 3.597027 -0.247141 26 6 0 5.120960 -0.528698 1.253756 27 6 0 4.036988 -0.265465 -0.881522 28 6 0 6.333023 -0.185286 0.687636 29 6 0 5.244353 0.078568 -1.459339 30 6 0 6.401077 0.120838 -0.675771 31 6 0 7.651093 0.474184 -1.265735 32 1 0 -1.516351 -1.984671 1.025793 33 1 0 -0.338591 1.115786 1.145182 34 1 0 -1.705203 0.377038 1.998918 35 1 0 -0.101483 -2.047677 -1.677024 36 1 0 -1.756168 -2.607081 -1.386163 37 1 0 -0.393830 -3.444382 -0.632704 38 1 0 -1.026784 1.259145 -1.300725 39 1 0 -2.679455 0.074532 -2.539655 40 1 0 -5.971758 -1.258722 0.891669 41 1 0 -5.066922 -0.258358 -3.176677 42 1 0 -3.653718 1.967979 2.354741 43 1 0 3.073733 -1.158482 3.221081 44 1 0 -3.098695 4.356359 -1.001190 45 1 0 5.086032 -0.768811 2.306789 46 1 0 3.137239 -0.299746 -1.477163 47 1 0 7.227838 -0.154784 1.291995 48 1 0 5.298211 0.315178 -2.512091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433317 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518673 4.240064 6.279773 0.000000 5 N 4.941223 3.369772 6.040001 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075651 4.858809 7 N 5.852284 4.488333 6.283999 2.841170 1.350205 8 N 7.008607 4.511434 5.880381 4.799393 2.183564 9 N 9.328493 12.824366 15.686389 9.475084 11.222510 10 C 3.786666 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543395 2.883933 6.361716 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822548 14 C 3.954063 4.140960 6.358525 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197010 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664771 19 C 6.520912 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583658 21 C 5.785899 3.399290 5.780874 4.212631 1.338865 22 C 1.710317 5.996440 10.105886 5.029179 5.791502 23 C 7.462298 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626057 11.066768 5.110338 6.666047 25 C 6.972033 4.996915 6.157737 4.057083 2.083992 26 C 4.692396 8.702017 12.365260 6.453779 7.744198 27 C 4.963132 8.060553 11.000168 4.866696 6.835951 28 C 6.063432 9.975094 13.459789 7.382098 8.796629 29 C 6.277312 9.418796 12.211727 6.037245 8.005617 30 C 6.748423 10.301434 13.394039 7.206569 8.917258 31 C 8.171207 11.689777 14.646548 8.435427 10.172202 32 H 2.788453 2.392097 6.060857 3.295995 4.032917 33 H 3.236860 3.872031 7.397232 2.524681 2.072516 34 H 3.184680 2.297469 6.429563 3.339570 2.055345 35 H 4.386796 4.974478 6.910336 2.510428 5.181398 36 H 4.820708 3.960292 5.425581 3.092553 5.111946 37 H 3.909474 4.667687 7.042288 3.831217 5.900321 38 H 5.131447 4.526938 6.302807 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329439 3.892293 40 H 6.938940 2.573578 2.603267 5.817683 4.983142 41 H 8.298887 5.180634 2.589078 4.749571 5.408199 42 H 5.648158 2.990751 5.848344 4.863895 2.123798 43 H 2.442509 6.799894 11.062930 6.058438 6.586801 44 H 7.925263 5.990197 6.566779 4.655632 3.121579 45 H 4.421377 8.664805 12.603433 6.928569 7.922128 46 H 4.892391 7.452208 10.082014 3.978159 6.234217 47 H 6.760357 10.823905 14.448641 8.405948 9.670285 48 H 7.097906 9.901176 12.328098 6.218796 8.363318 6 7 8 9 10 6 N 0.000000 7 N 5.203959 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589587 10.927074 13.014414 0.000000 10 C 3.206156 2.955338 4.401936 10.344159 0.000000 11 C 2.479791 4.452507 5.824840 10.010165 1.553489 12 C 3.578283 2.420356 3.594054 10.432308 1.543457 13 C 4.636129 3.281044 4.147210 11.760333 1.526419 14 C 2.980709 5.377088 6.881298 10.012101 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074050 4.245518 12.877038 2.557949 17 C 5.434138 3.598494 4.517690 12.113574 2.540576 18 C 1.375802 6.064807 7.816797 6.845028 4.389794 19 C 6.826850 4.960207 4.705555 14.159880 3.846171 20 C 6.768930 4.565593 4.953591 13.457479 3.829727 21 C 6.083351 2.197314 1.321087 12.483886 3.520766 22 C 2.309349 6.452568 7.902795 7.752271 4.739252 23 C 7.345167 5.140500 5.021263 14.397336 4.310281 24 C 2.448499 6.838587 8.750993 5.378753 5.505864 25 C 6.509557 1.320303 1.352110 12.077412 4.057655 26 C 3.734542 7.966540 9.785650 4.820136 6.773421 27 C 2.820550 6.749183 8.844261 4.820511 5.594593 28 C 4.865296 8.865954 10.773584 3.501916 7.877826 29 C 4.202003 7.785728 9.923034 3.501749 6.886173 30 C 5.056047 8.788495 10.840446 2.586257 7.930807 31 C 6.448515 9.941920 12.019475 1.159565 9.250588 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018007 2.715249 4.196057 9.464832 2.150606 34 H 3.977844 3.295395 3.911182 11.034098 2.194111 35 H 2.727893 5.317447 7.084587 9.207604 2.809715 36 H 4.013344 5.451994 6.765720 10.959741 2.750785 37 H 3.219167 6.383882 7.831071 10.051005 3.485418 38 H 3.790124 2.022814 4.123746 9.716771 1.926986 39 H 5.191696 3.547341 4.890990 11.394917 2.708208 40 H 7.568736 5.763574 5.187623 15.010924 4.704396 41 H 7.498578 5.172826 5.592590 13.845870 4.699421 42 H 6.386845 3.221634 2.148615 13.041069 3.915777 43 H 3.348707 7.281852 8.626944 7.722481 5.747007 44 H 7.239609 2.096557 2.144263 12.325271 4.891237 45 H 4.094909 8.304094 9.957331 5.620079 7.044861 46 H 2.438928 6.065633 8.218505 5.636988 4.838895 47 H 5.828511 9.780628 11.619443 3.483766 8.844222 48 H 4.828559 7.985363 10.187800 3.483556 7.229840 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838908 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400713 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432142 5.994421 5.376860 22 C 3.901948 4.473671 6.137168 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544279 6.993922 5.289853 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157095 26 C 6.148101 6.641910 8.275841 6.581895 4.716048 27 C 5.193693 5.855532 7.017862 5.293057 4.109099 28 C 7.334744 7.787292 9.377829 7.640359 5.960095 29 C 6.552063 7.126049 8.283796 6.557413 5.490807 30 C 7.512327 8.003235 9.385711 7.633647 6.287952 31 C 8.884029 9.332754 10.683541 8.931516 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153939 5.039863 3.415770 5.640875 6.466005 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944647 2.859099 3.758271 6.230447 5.516782 43 H 4.933407 5.329756 7.130528 5.814567 3.485204 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334656 6.773631 8.533647 6.910548 4.843372 46 H 4.539810 5.299979 6.186311 4.506443 3.702073 47 H 8.272116 8.666213 10.353243 8.623416 6.853539 48 H 7.012048 7.590597 8.540721 6.864705 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410763 4.182217 6.836632 4.138278 4.804067 22 C 6.631723 7.218613 1.368576 7.985682 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715249 1.466499 9.231321 9.083544 25 C 4.525753 4.135585 7.347431 5.119587 4.766203 26 C 9.090094 9.062553 2.502870 10.451016 10.430051 27 C 8.091892 7.500332 2.474430 9.379243 8.864560 28 C 10.282361 10.051921 3.768526 11.633219 11.429334 29 C 9.407752 8.663028 3.750569 10.676550 10.014250 30 C 10.429470 9.877701 4.258803 11.740394 11.245482 31 C 11.772346 11.092333 5.685475 13.067220 12.447942 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631031 5.440121 5.704010 34 H 2.948164 4.200766 4.651192 4.234478 5.202719 35 H 4.557805 3.782429 4.045015 5.573036 4.940563 36 H 3.381294 2.936642 5.318385 4.156242 3.786664 37 H 4.560107 4.568726 4.300795 5.513609 5.517178 38 H 3.949307 2.842513 4.895522 4.994760 4.151074 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353268 4.695444 7.065885 4.017494 5.210523 43 H 7.544069 8.250246 2.210291 8.889711 9.512423 44 H 5.393288 4.648545 8.085358 5.858487 5.160747 45 H 9.206273 9.448609 2.733142 10.574184 10.794249 46 H 7.338354 6.552778 2.660254 8.577074 7.901335 47 H 11.206769 11.074434 4.640916 12.568374 12.452178 48 H 9.750363 8.750801 4.615148 10.960735 10.063762 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761445 8.801034 0.000000 24 C 7.896409 2.531834 9.738136 0.000000 25 C 2.087146 7.657192 5.202295 8.122611 0.000000 26 C 8.912039 3.017879 11.033328 1.399100 9.211201 27 C 8.141536 3.764935 9.692201 1.398722 8.031996 28 C 9.995373 4.397608 12.129749 2.417551 10.092098 29 C 9.312532 4.943825 10.918386 2.418300 9.024108 30 C 10.181135 5.202204 12.082117 2.792497 10.010501 31 C 11.436408 6.605427 13.347034 4.219188 11.123823 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780974 6.088320 4.662064 3.880037 34 H 2.642337 4.406318 5.187477 5.937527 4.126717 35 H 6.316093 4.846450 5.701641 4.826104 6.494156 36 H 5.972467 5.788611 4.296702 6.344172 6.424796 37 H 6.863823 4.692748 5.909591 5.329496 7.510078 38 H 3.744420 5.590423 5.040341 5.599568 3.221469 39 H 4.668064 7.182955 3.362987 7.318944 4.213306 40 H 4.589984 8.502923 2.156410 9.959659 5.817700 41 H 5.635152 9.353993 2.137022 9.740793 5.274016 42 H 1.077115 6.822366 4.895898 8.238492 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441033 44 H 3.128021 8.504406 5.727345 8.732621 1.077061 45 H 9.000520 2.719316 11.276710 2.156614 9.517909 46 H 7.565256 4.027255 8.792145 2.139464 7.353769 47 H 10.826328 5.055484 13.115514 3.397027 10.980774 48 H 9.686341 5.882193 11.069609 3.398077 9.185560 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060075 7.492660 8.367447 33 H 5.702878 5.016082 6.812677 6.247289 7.051874 34 H 6.926192 6.456199 8.163868 7.768201 8.539987 35 H 6.178243 4.575593 7.103731 5.757280 6.927356 36 H 7.654001 6.268850 8.694868 7.498357 8.630576 37 H 6.517120 5.458899 7.590491 6.699523 7.673553 38 H 6.893222 5.304899 7.759299 6.383266 7.540520 39 H 8.694845 6.926443 9.576412 7.997114 9.269967 40 H 11.122610 10.213020 12.353199 11.537623 12.547793 41 H 11.112819 9.388768 12.037316 10.458736 11.743650 42 H 9.189154 8.637629 10.351366 9.863709 10.662779 43 H 2.908288 4.307748 4.241276 5.305489 5.281415 44 H 9.824016 8.502561 10.603582 9.387004 10.406306 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370139 3.318767 0.000000 34 H 9.909978 2.561310 1.772637 0.000000 35 H 8.162805 3.051400 4.246007 4.686546 0.000000 36 H 9.899760 2.502486 4.719849 4.512907 1.770738 37 H 8.970879 2.478189 4.894800 4.821658 1.768292 38 H 8.713377 4.021779 2.544921 3.482242 3.454397 39 H 10.416469 4.278498 4.487971 4.651809 3.448745 40 H 13.901058 4.516153 6.118426 4.701617 6.456064 41 H 12.881623 5.766061 6.551629 6.204165 5.486911 42 H 11.964030 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596260 5.166210 5.904583 44 H 11.432375 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834525 5.858974 6.894101 6.664577 46 H 4.584599 5.546140 4.578409 5.999202 3.685720 47 H 2.667719 8.937572 7.673770 8.976736 8.131240 48 H 2.667347 8.015247 6.766842 8.330716 5.952908 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609046 2.381088 0.000000 40 H 4.977730 6.181756 5.966491 4.938706 0.000000 41 H 4.436612 6.201640 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337551 4.233851 43 H 6.830305 5.665773 6.565507 8.234414 9.341151 44 H 7.102118 8.264602 3.738351 4.569101 6.585328 45 H 7.989545 6.769652 7.381957 9.192500 11.158732 46 H 5.410869 4.803155 4.449760 5.924770 9.460699 47 H 9.690131 8.521487 8.766994 10.624904 13.251727 48 H 7.718262 7.075713 6.508767 7.981342 11.877497 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392871 7.468862 0.000000 44 H 5.468297 4.156283 9.291927 0.000000 45 H 11.550387 9.158360 2.244353 10.207833 0.000000 46 H 8.378443 8.120540 4.776501 7.796970 4.282069 47 H 13.082082 11.137496 4.688856 11.499843 2.448299 48 H 10.402240 10.322540 6.323704 9.440445 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900747 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063508229 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665346227 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2020. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3102 591. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000656 -0.000003255 -0.000002016 2 9 0.000000406 -0.000003335 -0.000000818 3 9 0.000000109 0.000000010 -0.000000530 4 8 -0.000000229 0.000001356 0.000000640 5 7 -0.000000609 -0.000001699 0.000003027 6 7 0.000000273 0.000000134 -0.000001396 7 7 -0.000000801 -0.000000210 0.000003945 8 7 -0.000000986 -0.000002239 0.000005126 9 7 -0.000000430 0.000004811 0.000000385 10 6 0.000000000 -0.000000298 0.000000049 11 6 0.000000442 -0.000000623 -0.000001881 12 6 -0.000000162 -0.000001829 0.000001339 13 6 0.000000041 -0.000000226 -0.000000108 14 6 0.000000608 0.000001037 -0.000003097 15 6 0.000000453 -0.000001043 -0.000001732 16 6 0.000000229 -0.000001721 -0.000000601 17 6 -0.000000101 0.000001402 0.000000180 18 6 0.000000343 -0.000000662 -0.000001377 19 6 0.000000273 -0.000001704 -0.000000699 20 6 -0.000000120 0.000001503 0.000000006 21 6 -0.000000563 -0.000002888 0.000003627 22 6 0.000000519 -0.000002478 -0.000001626 23 6 0.000000086 -0.000000072 -0.000000348 24 6 0.000000185 0.000000502 -0.000000996 25 6 -0.000001074 -0.000000513 0.000005170 26 6 0.000000201 -0.000000200 -0.000001013 27 6 -0.000000040 0.000002320 -0.000000562 28 6 0.000000094 0.000000914 -0.000000664 29 6 -0.000000192 0.000003444 -0.000000243 30 6 -0.000000150 0.000002744 -0.000000288 31 6 -0.000000199 0.000003916 0.000000044 32 1 0.000000638 -0.000001813 -0.000002371 33 1 -0.000000251 -0.000001632 0.000001649 34 1 0.000000051 -0.000003147 0.000000766 35 1 0.000000401 0.000002187 -0.000002573 36 1 0.000000609 0.000001333 -0.000003182 37 1 0.000000910 0.000000722 -0.000004422 38 1 -0.000000507 0.000001448 0.000001893 39 1 -0.000000273 0.000002607 0.000000460 40 1 0.000000420 -0.000002919 -0.000001020 41 1 -0.000000239 0.000002765 0.000000229 42 1 -0.000000376 -0.000004186 0.000003046 43 1 0.000000595 -0.000003411 -0.000001687 44 1 -0.000001380 0.000000448 0.000006196 45 1 0.000000402 -0.000001600 -0.000001345 46 1 -0.000000071 0.000002862 -0.000000547 47 1 0.000000146 0.000000369 -0.000000710 48 1 -0.000000338 0.000004867 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006196 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000059 RMS 0.000000015 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 74 DE= -3.87D-11 DEPred=-3.47D-11 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00225 0.00337 0.00354 0.00623 Eigenvalues --- 0.00829 0.00995 0.01289 0.01449 0.01611 Eigenvalues --- 0.01723 0.01872 0.01937 0.02118 0.02124 Eigenvalues --- 0.02180 0.02189 0.02208 0.02226 0.02235 Eigenvalues --- 0.02239 0.02246 0.02257 0.02285 0.02286 Eigenvalues --- 0.02304 0.02316 0.02320 0.02334 0.02502 Eigenvalues --- 0.02541 0.02619 0.03166 0.03290 0.04052 Eigenvalues --- 0.04941 0.05145 0.05178 0.05431 0.05633 Eigenvalues --- 0.05673 0.05751 0.06025 0.06413 0.06538 Eigenvalues --- 0.07559 0.08266 0.08633 0.09389 0.12508 Eigenvalues --- 0.14818 0.15248 0.15571 0.15957 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16028 0.16060 0.16082 0.16523 0.17179 Eigenvalues --- 0.18108 0.19933 0.20700 0.21933 0.22188 Eigenvalues --- 0.22783 0.22888 0.23098 0.24019 0.24082 Eigenvalues --- 0.24289 0.24570 0.24758 0.24981 0.25081 Eigenvalues --- 0.25266 0.25891 0.26654 0.27094 0.27922 Eigenvalues --- 0.28657 0.29487 0.29864 0.30456 0.32204 Eigenvalues --- 0.33234 0.33294 0.34242 0.34671 0.34975 Eigenvalues --- 0.35006 0.35061 0.35378 0.35422 0.35818 Eigenvalues --- 0.35935 0.35948 0.35984 0.36027 0.36065 Eigenvalues --- 0.36147 0.36337 0.36480 0.36540 0.36855 Eigenvalues --- 0.37629 0.41535 0.42237 0.42528 0.43008 Eigenvalues --- 0.43547 0.44963 0.45617 0.46371 0.46864 Eigenvalues --- 0.47130 0.47435 0.47949 0.48197 0.48372 Eigenvalues --- 0.48579 0.49724 0.50108 0.51590 0.52648 Eigenvalues --- 0.53574 0.53778 0.55934 0.57395 0.61654 Eigenvalues --- 0.65727 0.66597 1.28537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-4.57518530D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77305 0.22695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 -0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58623 0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 -0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 -0.00000 0.00000 -0.00000 2.04398 A49 2.11347 0.00000 -0.00000 0.00000 0.00000 2.11347 A50 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 -0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 -0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 -0.00000 0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 -0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 0.00000 0.13198 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 -0.00000 0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 0.00000 0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 -0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 0.00000 0.00000 1.26332 D48 -3.04001 -0.00000 -0.00000 0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D59 1.04740 0.00000 -0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 -0.00000 0.00000 0.00000 -1.02362 D63 1.84482 -0.00000 -0.00000 0.00000 -0.00000 1.84482 D64 -1.29074 -0.00000 -0.00000 0.00000 -0.00000 -1.29074 D65 -2.27493 -0.00000 -0.00000 0.00000 -0.00000 -2.27493 D66 0.87270 -0.00000 -0.00000 0.00000 -0.00000 0.87270 D67 -0.18639 -0.00000 -0.00000 0.00000 -0.00000 -0.18639 D68 2.96124 -0.00000 -0.00000 0.00000 -0.00000 2.96124 D69 0.00562 -0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 0.00000 0.00756 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 -0.00000 0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07005 -0.00000 -0.00001 -0.00000 -0.00001 -3.07006 D90 0.07124 -0.00000 -0.00001 -0.00000 -0.00001 0.07123 D91 0.07353 -0.00000 -0.00001 -0.00000 -0.00001 0.07352 D92 -3.06836 -0.00000 -0.00001 -0.00000 -0.00001 -3.06837 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 -0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.468075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564428 2.599774 2 9 0 -3.557542 -0.955207 1.729965 3 9 0 -6.923254 -0.957183 -1.512646 4 8 0 -0.782798 0.323024 -1.210283 5 7 0 -2.190481 1.985941 0.815547 6 7 0 1.565190 -1.041340 0.233703 7 7 0 -1.982645 2.729253 -0.292309 8 7 0 -3.806302 3.454631 0.811009 9 7 0 8.667012 0.761020 -1.745553 10 6 0 -1.503978 -0.181567 -0.113330 11 6 0 -0.863018 -1.542979 0.272745 12 6 0 -1.380921 0.814005 1.059680 13 6 0 -2.968599 -0.394082 -0.487068 14 6 0 -0.774500 -2.470707 -0.935648 15 6 0 0.493437 -1.360962 0.887041 16 6 0 -3.929607 -0.773109 0.443005 17 6 0 -3.407210 -0.213335 -1.795955 18 6 0 2.658350 -0.932579 1.061956 19 6 0 -5.260547 -0.969043 0.133870 20 6 0 -4.733952 -0.399441 -2.159452 21 6 0 -3.286282 2.421619 1.449552 22 6 0 2.399021 -1.179756 2.382809 23 6 0 -5.637144 -0.774502 -1.182860 24 6 0 3.955753 -0.572924 0.480568 25 6 0 -2.976691 3.597028 -0.247135 26 6 0 5.120957 -0.528683 1.253759 27 6 0 4.036993 -0.265481 -0.881527 28 6 0 6.333020 -0.185272 0.687639 29 6 0 5.244358 0.078551 -1.459342 30 6 0 6.401079 0.120836 -0.675771 31 6 0 7.651095 0.474180 -1.265735 32 1 0 -1.516351 -1.984673 1.025789 33 1 0 -0.338591 1.115785 1.145184 34 1 0 -1.705203 0.377035 1.998919 35 1 0 -0.101483 -2.047674 -1.677028 36 1 0 -1.756167 -2.607078 -1.386167 37 1 0 -0.393829 -3.444381 -0.632710 38 1 0 -1.026785 1.259148 -1.300723 39 1 0 -2.679456 0.074536 -2.539655 40 1 0 -5.971758 -1.258725 0.891668 41 1 0 -5.066923 -0.258353 -3.176676 42 1 0 -3.653719 1.967974 2.354744 43 1 0 3.073732 -1.158483 3.221079 44 1 0 -3.098696 4.356361 -1.001182 45 1 0 5.086027 -0.768782 2.306795 46 1 0 3.137246 -0.299774 -1.477171 47 1 0 7.227833 -0.154758 1.292001 48 1 0 5.298219 0.315148 -2.512097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941220 3.369772 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075652 4.858810 7 N 5.852282 4.488333 6.283999 2.841170 1.350205 8 N 7.008604 4.511433 5.880380 4.799392 2.183564 9 N 9.328494 12.824367 15.686391 9.475087 11.222514 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543393 2.883933 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140960 6.358526 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210159 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664771 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351534 4.101266 2.349995 4.127287 4.583657 21 C 5.785896 3.399290 5.780873 4.212631 1.338865 22 C 1.710317 5.996438 10.105886 5.029178 5.791500 23 C 7.462297 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066768 5.110339 6.666047 25 C 6.972031 4.996915 6.157736 4.057083 2.083992 26 C 4.692396 8.702014 12.365259 6.453777 7.744190 27 C 4.963133 8.060556 11.000171 4.866703 6.835962 28 C 6.063432 9.975092 13.459789 7.382096 8.796624 29 C 6.277313 9.418799 12.211731 6.037251 8.005628 30 C 6.748423 10.301435 13.394041 7.206571 8.917261 31 C 8.171208 11.689778 14.646550 8.435430 10.172206 32 H 2.788453 2.392096 6.060857 3.295995 4.032917 33 H 3.236858 3.872031 7.397232 2.524681 2.072516 34 H 3.184677 2.297469 6.429563 3.339570 2.055345 35 H 4.386797 4.974478 6.910336 2.510428 5.181398 36 H 4.820708 3.960292 5.425581 3.092552 5.111946 37 H 3.909476 4.667686 7.042288 3.831217 5.900321 38 H 5.131445 4.526938 6.302808 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329439 3.892293 40 H 6.938938 2.573578 2.603267 5.817683 4.983142 41 H 8.298886 5.180633 2.589078 4.749571 5.408199 42 H 5.648156 2.990750 5.848342 4.863894 2.123798 43 H 2.442509 6.799892 11.062929 6.058437 6.586798 44 H 7.925261 5.990197 6.566779 4.655633 3.121579 45 H 4.421377 8.664800 12.603430 6.928563 7.922113 46 H 4.892392 7.452215 10.082019 3.978172 6.234237 47 H 6.760356 10.823902 14.448640 8.405945 9.670276 48 H 7.097906 9.901181 12.328103 6.218806 8.363336 6 7 8 9 10 6 N 0.000000 7 N 5.203960 0.000000 8 N 7.028512 2.251491 0.000000 9 N 7.589587 10.927079 13.014420 0.000000 10 C 3.206156 2.955339 4.401935 10.344162 0.000000 11 C 2.479791 4.452507 5.824840 10.010166 1.553489 12 C 3.578284 2.420356 3.594054 10.432311 1.543457 13 C 4.636130 3.281044 4.147209 11.760336 1.526419 14 C 2.980708 5.377088 6.881298 10.012101 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505320 4.074050 4.245517 12.877040 2.557949 17 C 5.434139 3.598494 4.517689 12.113577 2.540576 18 C 1.375802 6.064807 7.816797 6.845029 4.389794 19 C 6.826850 4.960208 4.705554 14.159882 3.846171 20 C 6.768930 4.565593 4.953590 13.457482 3.829727 21 C 6.083352 2.197314 1.321087 12.483891 3.520765 22 C 2.309349 6.452566 7.902793 7.752271 4.739251 23 C 7.345167 5.140501 5.021261 14.397338 4.310281 24 C 2.448499 6.838588 8.750994 5.378753 5.505865 25 C 6.509558 1.320303 1.352110 12.077418 4.057655 26 C 3.734543 7.966532 9.785642 4.820136 6.773418 27 C 2.820550 6.749196 8.844274 4.820511 5.594598 28 C 4.865297 8.865948 10.773578 3.501916 7.877824 29 C 4.202004 7.785741 9.923047 3.501749 6.886179 30 C 5.056048 8.788499 10.840449 2.586257 7.930809 31 C 6.448516 9.941924 12.019481 1.159565 9.250590 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018008 2.715248 4.196057 9.464836 2.150606 34 H 3.977844 3.295395 3.911182 11.034100 2.194111 35 H 2.727893 5.317447 7.084587 9.207604 2.809715 36 H 4.013344 5.451994 6.765719 10.959741 2.750784 37 H 3.219166 6.383883 7.831070 10.051004 3.485418 38 H 3.790124 2.022814 4.123746 9.716774 1.926986 39 H 5.191697 3.547341 4.890989 11.394920 2.708208 40 H 7.568736 5.763574 5.187622 15.010926 4.704396 41 H 7.498578 5.172826 5.592588 13.845873 4.699421 42 H 6.386846 3.221634 2.148615 13.041074 3.915776 43 H 3.348707 7.281849 8.626942 7.722481 5.747006 44 H 7.239610 2.096557 2.144263 12.325277 4.891237 45 H 4.094910 8.304078 9.957314 5.620079 7.044856 46 H 2.438928 6.065656 8.218527 5.636988 4.838905 47 H 5.828512 9.780617 11.619431 3.483766 8.844219 48 H 4.828559 7.985383 10.187821 3.483556 7.229848 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838908 4.483978 17 C 3.538416 3.649100 1.392205 3.573096 4.871403 18 C 3.659983 4.400712 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432141 5.994421 5.376860 22 C 3.901948 4.473669 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919833 5.544279 6.993923 5.289853 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148101 6.641905 8.275839 6.581898 4.716049 27 C 5.193693 5.855541 7.017866 5.293053 4.109099 28 C 7.334744 7.787288 9.377828 7.640362 5.960096 29 C 6.552063 7.126057 8.283801 6.557410 5.490807 30 C 7.512328 8.003237 9.385713 7.633647 6.287952 31 C 8.884029 9.332757 10.683544 8.931516 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897207 2.125164 3.560893 4.885709 40 H 5.153939 5.039863 3.415770 5.640875 6.466005 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944646 2.859099 3.758269 6.230447 5.516781 43 H 4.933407 5.329754 7.130527 5.814568 3.485204 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334656 6.773619 8.533643 6.910554 4.843372 46 H 4.539810 5.299995 6.186319 4.506435 3.702073 47 H 8.272116 8.666205 10.353240 8.623420 6.853540 48 H 7.012048 7.590610 8.540727 6.864699 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410762 4.182216 6.836631 4.138276 4.804066 22 C 6.631722 7.218612 1.368576 7.985681 8.492369 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715250 1.466499 9.231322 9.083544 25 C 4.525753 4.135584 7.347431 5.119587 4.766203 26 C 9.090092 9.062551 2.502870 10.451014 10.430050 27 C 8.091896 7.500336 2.474430 9.379247 8.864564 28 C 10.282359 10.051921 3.768526 11.633218 11.429334 29 C 9.407756 8.663032 3.750569 10.676554 10.014255 30 C 10.429471 9.877703 4.258803 11.740395 11.245484 31 C 11.772348 11.092336 5.685475 13.067222 12.447945 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631030 5.440120 5.704010 34 H 2.948164 4.200766 4.651191 4.234478 5.202719 35 H 4.557805 3.782429 4.045015 5.573036 4.940563 36 H 3.381294 2.936643 5.318385 4.156242 3.786664 37 H 4.560107 4.568726 4.300795 5.513609 5.517178 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353267 4.695442 7.065885 4.017492 5.210521 43 H 7.544068 8.250245 2.210291 8.889710 9.512423 44 H 5.393288 4.648545 8.085358 5.858487 5.160747 45 H 9.206268 9.448605 2.733142 10.574180 10.794246 46 H 7.338360 6.552785 2.660254 8.577080 7.901341 47 H 11.206766 11.074432 4.640916 12.568371 12.452176 48 H 9.750369 8.750808 4.615148 10.960740 10.063769 21 22 23 24 25 21 C 0.000000 22 C 6.794376 0.000000 23 C 4.761443 8.801033 0.000000 24 C 7.896410 2.531834 9.738137 0.000000 25 C 2.087146 7.657189 5.202295 8.122612 0.000000 26 C 8.912031 3.017878 11.033326 1.399100 9.211193 27 C 8.141547 3.764935 9.692205 1.398722 8.032010 28 C 9.995368 4.397607 12.129749 2.417551 10.092092 29 C 9.312543 4.943825 10.918390 2.418300 9.024121 30 C 10.181138 5.202204 12.082119 2.792497 10.010505 31 C 11.436412 6.605427 13.347037 4.219189 11.123828 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780972 6.088320 4.662065 3.880037 34 H 2.642337 4.406316 5.187477 5.937528 4.126717 35 H 6.316093 4.846451 5.701641 4.826104 6.494156 36 H 5.972466 5.788612 4.296702 6.344172 6.424796 37 H 6.863822 4.692749 5.909591 5.329496 7.510078 38 H 3.744420 5.590421 5.040341 5.599568 3.221469 39 H 4.668063 7.182954 3.362987 7.318945 4.213305 40 H 4.589983 8.502922 2.156410 9.959659 5.817700 41 H 5.635150 9.353993 2.137023 9.740794 5.274015 42 H 1.077115 6.822365 4.895896 8.238493 3.143558 43 H 7.510341 1.076282 9.768392 2.937898 8.441031 44 H 3.128021 8.504404 5.727346 8.732622 1.077061 45 H 9.000505 2.719315 11.276707 2.156614 9.517892 46 H 7.565276 4.027256 8.792151 2.139464 7.353793 47 H 10.826318 5.055483 13.115512 3.397027 10.980762 48 H 9.686359 5.882193 11.069615 3.398077 9.185582 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702871 5.016093 6.812672 6.247298 7.051876 34 H 6.926186 6.456206 8.163864 7.768208 8.539989 35 H 6.178247 4.575589 7.103734 5.757277 6.927356 36 H 7.654004 6.268847 8.694871 7.498354 8.630576 37 H 6.517126 5.458892 7.590495 6.699517 7.673552 38 H 6.893217 5.304909 7.759295 6.383275 7.540522 39 H 8.694844 6.926448 9.576412 7.997119 9.269969 40 H 11.122608 10.213023 12.353198 11.537626 12.547795 41 H 11.112818 9.388772 12.037316 10.458740 11.743653 42 H 9.189147 8.637639 10.351361 9.863719 10.662782 43 H 2.908287 4.307749 4.241276 5.305489 5.281415 44 H 9.824007 8.502576 10.603576 9.387019 10.406310 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370142 3.318767 0.000000 34 H 9.909980 2.561310 1.772637 0.000000 35 H 8.162805 3.051400 4.246007 4.686546 0.000000 36 H 9.899760 2.502486 4.719849 4.512907 1.770738 37 H 8.970878 2.478189 4.894801 4.821658 1.768292 38 H 8.713380 4.021779 2.544921 3.482242 3.454397 39 H 10.416472 4.278499 4.487971 4.651809 3.448745 40 H 13.901060 4.516153 6.118426 4.701617 6.456064 41 H 12.881626 5.766061 6.551629 6.204165 5.486912 42 H 11.964034 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596258 5.166208 5.904583 44 H 11.432381 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858960 6.894090 6.664583 46 H 4.584599 5.546139 4.578427 5.999215 3.685711 47 H 2.667720 8.937573 7.673761 8.976729 8.131245 48 H 2.667347 8.015246 6.766857 8.330727 5.952903 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609046 2.381088 0.000000 40 H 4.977730 6.181756 5.966491 4.938706 0.000000 41 H 4.436613 6.201640 4.705818 2.493313 4.286128 42 H 6.206949 6.988944 4.556935 5.337550 4.233849 43 H 6.830305 5.665774 6.565506 8.234413 9.341150 44 H 7.102118 8.264602 3.738352 4.569101 6.585329 45 H 7.989551 6.769663 7.381947 9.192496 11.158728 46 H 5.410862 4.803141 4.449778 5.924779 9.460705 47 H 9.690135 8.521495 8.766987 10.624902 13.251725 48 H 7.718257 7.075702 6.508781 7.981350 11.877502 41 42 43 44 45 41 H 0.000000 42 H 6.127828 0.000000 43 H 10.392871 7.468860 0.000000 44 H 5.468297 4.156283 9.291924 0.000000 45 H 11.550384 9.158345 2.244351 10.207815 0.000000 46 H 8.378450 8.120558 4.776502 7.796995 4.282069 47 H 13.082080 11.137486 4.688855 11.499830 2.448299 48 H 10.402246 10.322556 6.323705 9.440469 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900748 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063265594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665103580 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 2 cycles NFock= 2 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000685 -0.000003241 -0.000002027 2 9 0.000000397 -0.000003330 -0.000000854 3 9 0.000000100 0.000000009 -0.000000543 4 8 -0.000000222 0.000001375 0.000000621 5 7 -0.000000588 -0.000001796 0.000003107 6 7 0.000000310 0.000000148 -0.000001432 7 7 -0.000000756 -0.000000259 0.000003947 8 7 -0.000000891 -0.000002212 0.000005090 9 7 -0.000000330 0.000004852 0.000000335 10 6 -0.000000025 -0.000000300 0.000000061 11 6 0.000000415 -0.000000632 -0.000001893 12 6 -0.000000174 -0.000001805 0.000001314 13 6 0.000000028 -0.000000237 -0.000000051 14 6 0.000000597 0.000001025 -0.000003087 15 6 0.000000418 -0.000001060 -0.000001689 16 6 0.000000192 -0.000001728 -0.000000610 17 6 -0.000000057 0.000001406 0.000000196 18 6 0.000000329 -0.000000667 -0.000001296 19 6 0.000000329 -0.000001687 -0.000000696 20 6 -0.000000161 0.000001499 -0.000000029 21 6 -0.000000538 -0.000002835 0.000003519 22 6 0.000000512 -0.000002494 -0.000001631 23 6 0.000000093 -0.000000082 -0.000000282 24 6 0.000000149 0.000000499 -0.000001024 25 6 -0.000001269 -0.000000439 0.000005217 26 6 0.000000288 -0.000000214 -0.000000996 27 6 0.000000013 0.000002371 -0.000000633 28 6 0.000000160 0.000000947 -0.000000899 29 6 -0.000000004 0.000003486 -0.000000119 30 6 -0.000000020 0.000002784 -0.000000364 31 6 -0.000000653 0.000003777 0.000000266 32 1 0.000000647 -0.000001811 -0.000002379 33 1 -0.000000242 -0.000001629 0.000001649 34 1 0.000000049 -0.000003149 0.000000774 35 1 0.000000410 0.000002194 -0.000002583 36 1 0.000000608 0.000001332 -0.000003183 37 1 0.000000911 0.000000722 -0.000004421 38 1 -0.000000511 0.000001442 0.000001889 39 1 -0.000000265 0.000002607 0.000000440 40 1 0.000000425 -0.000002912 -0.000001030 41 1 -0.000000237 0.000002763 0.000000216 42 1 -0.000000376 -0.000004192 0.000003063 43 1 0.000000589 -0.000003414 -0.000001701 44 1 -0.000001365 0.000000424 0.000006206 45 1 0.000000398 -0.000001643 -0.000001325 46 1 -0.000000093 0.000002889 -0.000000540 47 1 0.000000101 0.000000328 -0.000000715 48 1 -0.000000373 0.000004886 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000047 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 75 DE= 1.14D-11 DEPred=-2.47D-12 R=-4.61D+00 Trust test=-4.61D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00247 0.00335 0.00374 0.00630 Eigenvalues --- 0.00823 0.00995 0.01277 0.01468 0.01611 Eigenvalues --- 0.01725 0.01872 0.01937 0.02118 0.02123 Eigenvalues --- 0.02181 0.02188 0.02209 0.02227 0.02235 Eigenvalues --- 0.02239 0.02244 0.02257 0.02285 0.02292 Eigenvalues --- 0.02303 0.02316 0.02320 0.02334 0.02500 Eigenvalues --- 0.02541 0.02620 0.03163 0.03290 0.04034 Eigenvalues --- 0.04935 0.05093 0.05177 0.05434 0.05625 Eigenvalues --- 0.05671 0.05748 0.06037 0.06381 0.06522 Eigenvalues --- 0.07549 0.08256 0.08652 0.09366 0.12498 Eigenvalues --- 0.14749 0.15217 0.15576 0.15957 0.15986 Eigenvalues --- 0.15998 0.16001 0.16002 0.16005 0.16013 Eigenvalues --- 0.16028 0.16063 0.16080 0.16539 0.17176 Eigenvalues --- 0.18062 0.19935 0.20529 0.21876 0.22165 Eigenvalues --- 0.22689 0.22858 0.23080 0.23983 0.24053 Eigenvalues --- 0.24313 0.24511 0.24761 0.24982 0.25075 Eigenvalues --- 0.25271 0.25895 0.26686 0.27015 0.27832 Eigenvalues --- 0.28630 0.29487 0.29855 0.30287 0.32054 Eigenvalues --- 0.33198 0.33278 0.34224 0.34673 0.34976 Eigenvalues --- 0.35006 0.35066 0.35366 0.35423 0.35819 Eigenvalues --- 0.35933 0.35946 0.35980 0.36028 0.36065 Eigenvalues --- 0.36146 0.36341 0.36482 0.36544 0.36857 Eigenvalues --- 0.37628 0.41657 0.42236 0.42611 0.43015 Eigenvalues --- 0.43539 0.44943 0.45493 0.46341 0.46839 Eigenvalues --- 0.47129 0.47433 0.47955 0.48195 0.48382 Eigenvalues --- 0.48607 0.49759 0.50069 0.51571 0.52580 Eigenvalues --- 0.53585 0.53784 0.55924 0.57388 0.61591 Eigenvalues --- 0.65713 0.66534 1.28534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.96148335D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23339 0.76661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 -0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 0.00000 2.44766 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 -0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 -0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 0.00000 1.79042 A8 1.79168 0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 -0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 0.00000 -0.00000 1.92364 A19 1.91278 0.00000 -0.00000 0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 0.00000 1.89112 A25 1.95424 0.00000 -0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 -0.00000 0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 -0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 -0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 -0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 -0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 -0.00000 0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A75 2.09043 0.00000 -0.00000 0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 0.00000 -0.00000 2.09526 A84 3.14182 0.00000 -0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 -0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 -0.00000 0.00000 0.00000 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 -0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 -0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 -0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 -0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 -0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 -0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 -0.00000 -0.00000 -1.04232 D58 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 -0.00000 0.00000 1.84482 D64 -1.29074 0.00000 0.00000 -0.00000 0.00000 -1.29074 D65 -2.27493 0.00000 0.00000 -0.00000 0.00000 -2.27493 D66 0.87270 0.00000 0.00000 -0.00000 0.00000 0.87270 D67 -0.18639 0.00000 0.00000 -0.00000 0.00000 -0.18639 D68 2.96124 0.00000 0.00000 -0.00000 0.00000 2.96124 D69 0.00562 0.00000 -0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00001 -0.00000 0.00001 -3.07005 D90 0.07123 0.00000 0.00001 -0.00000 0.00001 0.07124 D91 0.07352 0.00000 0.00001 -0.00000 0.00001 0.07353 D92 -3.06837 0.00000 0.00001 -0.00000 0.00001 -3.06836 D93 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 -0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 -0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-5.999180D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564426 2.599776 2 9 0 -3.557543 -0.955205 1.729966 3 9 0 -6.923253 -0.957185 -1.512647 4 8 0 -0.782797 0.323023 -1.210283 5 7 0 -2.190481 1.985941 0.815545 6 7 0 1.565190 -1.041340 0.233705 7 7 0 -1.982644 2.729253 -0.292311 8 7 0 -3.806303 3.454631 0.811005 9 7 0 8.667010 0.761022 -1.745555 10 6 0 -1.503978 -0.181567 -0.113329 11 6 0 -0.863018 -1.542979 0.272748 12 6 0 -1.380921 0.814006 1.059680 13 6 0 -2.968598 -0.394082 -0.487067 14 6 0 -0.774501 -2.470708 -0.935644 15 6 0 0.493437 -1.360962 0.887044 16 6 0 -3.929607 -0.773109 0.443005 17 6 0 -3.407209 -0.213337 -1.795955 18 6 0 2.658350 -0.932579 1.061958 19 6 0 -5.260547 -0.969043 0.133870 20 6 0 -4.733951 -0.399444 -2.159453 21 6 0 -3.286283 2.421620 1.449549 22 6 0 2.399022 -1.179755 2.382811 23 6 0 -5.637144 -0.774504 -1.182861 24 6 0 3.955753 -0.572924 0.480569 25 6 0 -2.976690 3.597028 -0.247139 26 6 0 5.120960 -0.528694 1.253756 27 6 0 4.036990 -0.265470 -0.881524 28 6 0 6.333022 -0.185282 0.687636 29 6 0 5.244354 0.078563 -1.459340 30 6 0 6.401078 0.120837 -0.675772 31 6 0 7.651094 0.474182 -1.265736 32 1 0 -1.516351 -1.984672 1.025792 33 1 0 -0.338592 1.115786 1.145184 34 1 0 -1.705204 0.377037 1.998919 35 1 0 -0.101483 -2.047676 -1.677025 36 1 0 -1.756167 -2.607080 -1.386164 37 1 0 -0.393829 -3.444381 -0.632705 38 1 0 -1.026784 1.259146 -1.300723 39 1 0 -2.679455 0.074534 -2.539655 40 1 0 -5.971758 -1.258724 0.891668 41 1 0 -5.066921 -0.258356 -3.176677 42 1 0 -3.653721 1.967976 2.354740 43 1 0 3.073733 -1.158481 3.221080 44 1 0 -3.098694 4.356360 -1.001187 45 1 0 5.086031 -0.768803 2.306791 46 1 0 3.137241 -0.299754 -1.477166 47 1 0 7.227837 -0.154777 1.291996 48 1 0 5.298213 0.315169 -2.512093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433317 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518672 4.240064 6.279773 0.000000 5 N 4.941221 3.369772 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075651 4.858810 7 N 5.852282 4.488334 6.284000 2.841170 1.350205 8 N 7.008606 4.511433 5.880379 4.799392 2.183564 9 N 9.328493 12.824367 15.686389 9.475084 11.222512 10 C 3.786665 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543394 2.883933 6.361716 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411432 2.822548 14 C 3.954064 4.140960 6.358525 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664772 19 C 6.520912 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785898 3.399289 5.780872 4.212631 1.338865 22 C 1.710317 5.996440 10.105886 5.029178 5.791501 23 C 7.462298 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626057 11.066768 5.110338 6.666048 25 C 6.972032 4.996915 6.157737 4.057083 2.083992 26 C 4.692396 8.702017 12.365260 6.453778 7.744197 27 C 4.963132 8.060554 11.000168 4.866698 6.835955 28 C 6.063433 9.975094 13.459789 7.382097 8.796629 29 C 6.277312 9.418797 12.211728 6.037247 8.005621 30 C 6.748423 10.301435 13.394039 7.206570 8.917260 31 C 8.171208 11.689778 14.646548 8.435428 10.172204 32 H 2.788453 2.392096 6.060858 3.295995 4.032917 33 H 3.236859 3.872031 7.397232 2.524681 2.072516 34 H 3.184679 2.297469 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910335 2.510428 5.181398 36 H 4.820708 3.960291 5.425581 3.092553 5.111946 37 H 3.909475 4.667686 7.042288 3.831217 5.900321 38 H 5.131445 4.526938 6.302808 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329439 3.892293 40 H 6.938940 2.573578 2.603267 5.817683 4.983142 41 H 8.298887 5.180633 2.589078 4.749571 5.408199 42 H 5.648158 2.990749 5.848340 4.863894 2.123798 43 H 2.442509 6.799894 11.062930 6.058437 6.586800 44 H 7.925262 5.990198 6.566780 4.655632 3.121579 45 H 4.421377 8.664805 12.603432 6.928567 7.922124 46 H 4.892391 7.452210 10.082015 3.978163 6.234224 47 H 6.760357 10.823905 14.448641 8.405947 9.670284 48 H 7.097906 9.901178 12.328099 6.218799 8.363324 6 7 8 9 10 6 N 0.000000 7 N 5.203959 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589587 10.927076 13.014418 0.000000 10 C 3.206156 2.955339 4.401935 10.344160 0.000000 11 C 2.479790 4.452507 5.824840 10.010165 1.553489 12 C 3.578284 2.420356 3.594054 10.432310 1.543457 13 C 4.636129 3.281045 4.147208 11.760334 1.526419 14 C 2.980708 5.377088 6.881297 10.012101 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505320 4.074051 4.245517 12.877039 2.557949 17 C 5.434138 3.598495 4.517688 12.113574 2.540576 18 C 1.375802 6.064807 7.816798 6.845028 4.389794 19 C 6.826850 4.960209 4.705553 14.159880 3.846171 20 C 6.768930 4.565594 4.953589 13.457479 3.829727 21 C 6.083352 2.197314 1.321087 12.483890 3.520765 22 C 2.309349 6.452566 7.902795 7.752271 4.739251 23 C 7.345167 5.140502 5.021261 14.397336 4.310281 24 C 2.448499 6.838587 8.750994 5.378753 5.505864 25 C 6.509558 1.320303 1.352110 12.077414 4.057655 26 C 3.734543 7.966538 9.785649 4.820136 6.773421 27 C 2.820550 6.749187 8.844266 4.820511 5.594594 28 C 4.865297 8.865953 10.773584 3.501916 7.877826 29 C 4.202004 7.785732 9.923039 3.501749 6.886175 30 C 5.056047 8.788497 10.840448 2.586257 7.930807 31 C 6.448515 9.941921 12.019479 1.159565 9.250589 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018008 2.715248 4.196057 9.464835 2.150606 34 H 3.977845 3.295395 3.911182 11.034100 2.194111 35 H 2.727893 5.317447 7.084586 9.207604 2.809715 36 H 4.013344 5.451995 6.765718 10.959740 2.750785 37 H 3.219166 6.383883 7.831070 10.051004 3.485418 38 H 3.790123 2.022814 4.123745 9.716772 1.926986 39 H 5.191696 3.547342 4.890988 11.394917 2.708208 40 H 7.568736 5.763575 5.187622 15.010925 4.704396 41 H 7.498578 5.172827 5.592588 13.845870 4.699421 42 H 6.386847 3.221634 2.148615 13.041073 3.915775 43 H 3.348707 7.281850 8.626944 7.722482 5.747007 44 H 7.239610 2.096557 2.144263 12.325273 4.891237 45 H 4.094909 8.304089 9.957328 5.620079 7.044860 46 H 2.438928 6.065640 8.218512 5.636988 4.838898 47 H 5.828511 9.780625 11.619442 3.483766 8.844222 48 H 4.828559 7.985369 10.187807 3.483556 7.229842 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838908 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400713 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432140 5.994420 5.376860 22 C 3.901948 4.473670 6.137168 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544280 6.993922 5.289853 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148101 6.641910 8.275841 6.581895 4.716048 27 C 5.193693 5.855535 7.017863 5.293056 4.109099 28 C 7.334744 7.787292 9.377829 7.640359 5.960095 29 C 6.552063 7.126052 8.283798 6.557412 5.490807 30 C 7.512328 8.003236 9.385712 7.633647 6.287952 31 C 8.884029 9.332756 10.683542 8.931516 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736624 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944646 2.859099 3.758268 6.230446 5.516782 43 H 4.933407 5.329756 7.130528 5.814568 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011176 45 H 6.334656 6.773628 8.533646 6.910550 4.843372 46 H 4.539810 5.299985 6.186313 4.506441 3.702073 47 H 8.272116 8.666212 10.353242 8.623417 6.853540 48 H 7.012048 7.590602 8.540722 6.864703 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410761 4.182215 6.836633 4.138276 4.804065 22 C 6.631723 7.218612 1.368576 7.985682 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715249 1.466499 9.231321 9.083543 25 C 4.525753 4.135584 7.347431 5.119587 4.766203 26 C 9.090094 9.062552 2.502870 10.451016 10.430051 27 C 8.091893 7.500333 2.474430 9.379244 8.864561 28 C 10.282361 10.051921 3.768526 11.633219 11.429334 29 C 9.407754 8.663028 3.750569 10.676551 10.014251 30 C 10.429470 9.877701 4.258803 11.740394 11.245482 31 C 11.772347 11.092334 5.685475 13.067221 12.447943 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631031 5.440121 5.704010 34 H 2.948164 4.200766 4.651192 4.234478 5.202719 35 H 4.557804 3.782428 4.045015 5.573035 4.940562 36 H 3.381293 2.936643 5.318385 4.156241 3.786664 37 H 4.560107 4.568726 4.300795 5.513608 5.517178 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353265 4.695441 7.065886 4.017491 5.210519 43 H 7.544069 8.250245 2.210291 8.889711 9.512423 44 H 5.393289 4.648545 8.085358 5.858488 5.160748 45 H 9.206272 9.448608 2.733142 10.574183 10.794248 46 H 7.338355 6.552779 2.660254 8.577075 7.901336 47 H 11.206769 11.074433 4.640916 12.568373 12.452177 48 H 9.750365 8.750802 4.615148 10.960736 10.063763 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761442 8.801034 0.000000 24 C 7.896411 2.531834 9.738137 0.000000 25 C 2.087146 7.657190 5.202295 8.122612 0.000000 26 C 8.912038 3.017879 11.033327 1.399100 9.211199 27 C 8.141540 3.764935 9.692202 1.398722 8.032000 28 C 9.995373 4.397608 12.129749 2.417551 10.092097 29 C 9.312536 4.943825 10.918387 2.418300 9.024112 30 C 10.181138 5.202204 12.082117 2.792497 10.010503 31 C 11.436411 6.605427 13.347035 4.219188 11.123825 32 H 4.767351 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780973 6.088320 4.662065 3.880037 34 H 2.642337 4.406318 5.187477 5.937528 4.126717 35 H 6.316092 4.846450 5.701640 4.826103 6.494156 36 H 5.972465 5.788611 4.296701 6.344172 6.424796 37 H 6.863822 4.692749 5.909591 5.329495 7.510078 38 H 3.744420 5.590421 5.040341 5.599568 3.221469 39 H 4.668062 7.182954 3.362987 7.318944 4.213305 40 H 4.589983 8.502923 2.156410 9.959659 5.817700 41 H 5.635149 9.353993 2.137023 9.740793 5.274016 42 H 1.077115 6.822367 4.895894 8.238494 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441032 44 H 3.128021 8.504405 5.727346 8.732621 1.077061 45 H 9.000518 2.719316 11.276709 2.156614 9.517905 46 H 7.565263 4.027256 8.792146 2.139464 7.353776 47 H 10.826328 5.055483 13.115514 3.397027 10.980772 48 H 9.686347 5.882193 11.069610 3.398077 9.185567 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702877 5.016086 6.812677 6.247293 7.051876 34 H 6.926191 6.456202 8.163868 7.768204 8.539989 35 H 6.178244 4.575592 7.103731 5.757279 6.927356 36 H 7.654002 6.268849 8.694869 7.498356 8.630576 37 H 6.517121 5.458896 7.590492 6.699521 7.673552 38 H 6.893221 5.304902 7.759297 6.383268 7.540520 39 H 8.694844 6.926444 9.576411 7.997115 9.269967 40 H 11.122609 10.213021 12.353199 11.537623 12.547794 41 H 11.112819 9.388768 12.037316 10.458736 11.743650 42 H 9.189154 8.637634 10.351367 9.863713 10.662782 43 H 2.908288 4.307748 4.241276 5.305489 5.281415 44 H 9.824013 8.502565 10.603581 9.387008 10.406307 45 H 1.080627 3.393992 2.125358 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370141 3.318767 0.000000 34 H 9.909980 2.561310 1.772637 0.000000 35 H 8.162804 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719849 4.512907 1.770738 37 H 8.970878 2.478189 4.894801 4.821658 1.768292 38 H 8.713378 4.021779 2.544921 3.482242 3.454397 39 H 10.416469 4.278499 4.487971 4.651809 3.448745 40 H 13.901059 4.516154 6.118426 4.701617 6.456063 41 H 12.881623 5.766061 6.551629 6.204165 5.486911 42 H 11.964034 4.685923 3.630336 2.540554 6.708128 43 H 6.614329 5.154682 4.596259 5.166210 5.904583 44 H 11.432377 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858971 6.894099 6.664579 46 H 4.584599 5.546139 4.578415 5.999207 3.685717 47 H 2.667719 8.937572 7.673769 8.976735 8.131241 48 H 2.667347 8.015247 6.766848 8.330720 5.952906 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061707 4.609046 2.381088 0.000000 40 H 4.977729 6.181755 5.966491 4.938706 0.000000 41 H 4.436613 6.201640 4.705818 2.493313 4.286128 42 H 6.206948 6.988944 4.556935 5.337548 4.233848 43 H 6.830305 5.665774 6.565506 8.234413 9.341151 44 H 7.102118 8.264602 3.738351 4.569101 6.585330 45 H 7.989546 6.769655 7.381954 9.192498 11.158732 46 H 5.410867 4.803150 4.449765 5.924772 9.460701 47 H 9.690132 8.521489 8.766991 10.624903 13.251727 48 H 7.718260 7.075709 6.508771 7.981344 11.877499 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392871 7.468863 0.000000 44 H 5.468298 4.156283 9.291925 0.000000 45 H 11.550386 9.158359 2.244353 10.207828 0.000000 46 H 8.378444 8.120546 4.776501 7.796977 4.282069 47 H 13.082081 11.137496 4.688856 11.499839 2.448299 48 H 10.402241 10.322546 6.323704 9.440451 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900747 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063625849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665463830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1270 577. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000003258 -0.000002030 2 9 0.000000405 -0.000003344 -0.000000795 3 9 0.000000119 0.000000007 -0.000000517 4 8 -0.000000231 0.000001400 0.000000628 5 7 -0.000000518 -0.000001677 0.000002905 6 7 0.000000286 0.000000128 -0.000001364 7 7 -0.000000887 -0.000000146 0.000003915 8 7 -0.000000985 -0.000002158 0.000005100 9 7 -0.000000434 0.000004820 0.000000386 10 6 0.000000037 -0.000000288 0.000000003 11 6 0.000000457 -0.000000622 -0.000001818 12 6 -0.000000157 -0.000001833 0.000001354 13 6 0.000000056 -0.000000193 -0.000000191 14 6 0.000000601 0.000001012 -0.000003084 15 6 0.000000468 -0.000001041 -0.000001736 16 6 0.000000261 -0.000001738 -0.000000505 17 6 -0.000000169 0.000001397 0.000000124 18 6 0.000000325 -0.000000641 -0.000001398 19 6 0.000000219 -0.000001713 -0.000000679 20 6 -0.000000070 0.000001503 0.000000051 21 6 -0.000000628 -0.000002917 0.000003716 22 6 0.000000537 -0.000002489 -0.000001654 23 6 0.000000097 -0.000000038 -0.000000483 24 6 0.000000220 0.000000500 -0.000000956 25 6 -0.000000989 -0.000000604 0.000005149 26 6 0.000000219 -0.000000198 -0.000001048 27 6 -0.000000053 0.000002327 -0.000000561 28 6 0.000000041 0.000000877 -0.000000572 29 6 -0.000000265 0.000003448 -0.000000284 30 6 -0.000000168 0.000002727 -0.000000241 31 6 -0.000000113 0.000003935 0.000000004 32 1 0.000000632 -0.000001811 -0.000002381 33 1 -0.000000255 -0.000001628 0.000001646 34 1 0.000000035 -0.000003174 0.000000807 35 1 0.000000420 0.000002203 -0.000002595 36 1 0.000000595 0.000001333 -0.000003189 37 1 0.000000910 0.000000724 -0.000004422 38 1 -0.000000509 0.000001412 0.000001909 39 1 -0.000000289 0.000002595 0.000000487 40 1 0.000000406 -0.000002923 -0.000000998 41 1 -0.000000231 0.000002758 0.000000259 42 1 -0.000000395 -0.000004203 0.000003092 43 1 0.000000603 -0.000003410 -0.000001677 44 1 -0.000001383 0.000000433 0.000006218 45 1 0.000000403 -0.000001600 -0.000001366 46 1 -0.000000066 0.000002865 -0.000000550 47 1 0.000000145 0.000000370 -0.000000724 48 1 -0.000000332 0.000004874 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000019 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 76 DE= -5.91D-12 DEPred=-6.00D-12 R= 9.85D-01 Trust test= 9.85D-01 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00232 0.00336 0.00353 0.00622 Eigenvalues --- 0.00826 0.00995 0.01286 0.01452 0.01611 Eigenvalues --- 0.01720 0.01872 0.01939 0.02118 0.02124 Eigenvalues --- 0.02180 0.02189 0.02208 0.02226 0.02236 Eigenvalues --- 0.02240 0.02245 0.02257 0.02285 0.02287 Eigenvalues --- 0.02304 0.02316 0.02321 0.02334 0.02502 Eigenvalues --- 0.02541 0.02621 0.03165 0.03292 0.04051 Eigenvalues --- 0.04939 0.05139 0.05177 0.05428 0.05627 Eigenvalues --- 0.05673 0.05750 0.06026 0.06408 0.06538 Eigenvalues --- 0.07553 0.08271 0.08628 0.09384 0.12496 Eigenvalues --- 0.14789 0.15240 0.15570 0.15951 0.15987 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16027 0.16060 0.16082 0.16523 0.17178 Eigenvalues --- 0.18112 0.19935 0.20702 0.21937 0.22183 Eigenvalues --- 0.22784 0.22890 0.23102 0.24006 0.24099 Eigenvalues --- 0.24288 0.24585 0.24767 0.24981 0.25080 Eigenvalues --- 0.25267 0.25890 0.26656 0.27100 0.27910 Eigenvalues --- 0.28640 0.29481 0.29876 0.30479 0.32181 Eigenvalues --- 0.33237 0.33289 0.34260 0.34668 0.34975 Eigenvalues --- 0.35006 0.35063 0.35380 0.35423 0.35812 Eigenvalues --- 0.35935 0.35948 0.35988 0.36026 0.36064 Eigenvalues --- 0.36148 0.36332 0.36479 0.36542 0.36867 Eigenvalues --- 0.37593 0.41545 0.42240 0.42552 0.43023 Eigenvalues --- 0.43544 0.44986 0.45599 0.46400 0.46843 Eigenvalues --- 0.47124 0.47436 0.47931 0.48201 0.48383 Eigenvalues --- 0.48579 0.49731 0.50102 0.51584 0.52609 Eigenvalues --- 0.53574 0.53777 0.55939 0.57399 0.61720 Eigenvalues --- 0.65709 0.66612 1.28525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.49425603D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.91185 0.08815 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 -0.00000 0.00000 0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 -0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12573 0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 -0.00000 0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 -0.00000 -0.00000 0.00000 0.00000 2.10055 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 -0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 -0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 -0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04001 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 -0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84482 -0.00000 -0.00000 0.00000 0.00000 1.84482 D64 -1.29074 0.00000 -0.00000 0.00000 0.00000 -1.29074 D65 -2.27493 -0.00000 -0.00000 0.00000 0.00000 -2.27493 D66 0.87270 0.00000 -0.00000 0.00000 0.00000 0.87270 D67 -0.18639 -0.00000 -0.00000 0.00000 0.00000 -0.18638 D68 2.96124 0.00000 -0.00000 0.00000 0.00000 2.96124 D69 0.00562 -0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07005 -0.00000 -0.00000 -0.00000 -0.00000 -3.07006 D90 0.07124 -0.00000 -0.00000 -0.00000 -0.00000 0.07124 D91 0.07353 -0.00000 -0.00000 -0.00000 -0.00000 0.07353 D92 -3.06836 -0.00000 -0.00000 -0.00000 -0.00000 -3.06836 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 -0.00000 0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 0.00000 0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.776923D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564432 2.599774 2 9 0 -3.557542 -0.955202 1.729967 3 9 0 -6.923255 -0.957182 -1.512643 4 8 0 -0.782797 0.323020 -1.210286 5 7 0 -2.190477 1.985941 0.815543 6 7 0 1.565189 -1.041341 0.233704 7 7 0 -1.982643 2.729250 -0.292315 8 7 0 -3.806297 3.454634 0.811006 9 7 0 8.667009 0.761031 -1.745551 10 6 0 -1.503978 -0.181569 -0.113331 11 6 0 -0.863019 -1.542981 0.272746 12 6 0 -1.380919 0.814004 1.059678 13 6 0 -2.968599 -0.394083 -0.487068 14 6 0 -0.774502 -2.470710 -0.935646 15 6 0 0.493437 -1.360965 0.887042 16 6 0 -3.929607 -0.773107 0.443006 17 6 0 -3.407210 -0.213339 -1.795955 18 6 0 2.658349 -0.932581 1.061957 19 6 0 -5.260547 -0.969040 0.133873 20 6 0 -4.733952 -0.399445 -2.159451 21 6 0 -3.286277 2.421623 1.449550 22 6 0 2.399021 -1.179760 2.382810 23 6 0 -5.637145 -0.774502 -1.182858 24 6 0 3.955752 -0.572924 0.480569 25 6 0 -2.976687 3.597027 -0.247141 26 6 0 5.120958 -0.528692 1.253757 27 6 0 4.036989 -0.265469 -0.881523 28 6 0 6.333020 -0.185279 0.687638 29 6 0 5.244353 0.078565 -1.459339 30 6 0 6.401077 0.120841 -0.675770 31 6 0 7.651092 0.474188 -1.265733 32 1 0 -1.516352 -1.984673 1.025791 33 1 0 -0.338589 1.115784 1.145180 34 1 0 -1.705200 0.377037 1.998917 35 1 0 -0.101484 -2.047679 -1.677026 36 1 0 -1.756169 -2.607081 -1.386165 37 1 0 -0.393832 -3.444384 -0.632706 38 1 0 -1.026784 1.259143 -1.300727 39 1 0 -2.679456 0.074530 -2.539656 40 1 0 -5.971758 -1.258718 0.891672 41 1 0 -5.066923 -0.258358 -3.176675 42 1 0 -3.653713 1.967980 2.354743 43 1 0 3.073732 -1.158487 3.221080 44 1 0 -3.098692 4.356359 -1.001189 45 1 0 5.086029 -0.768802 2.306792 46 1 0 3.137241 -0.299755 -1.477166 47 1 0 7.227835 -0.154773 1.291998 48 1 0 5.298212 0.315171 -2.512091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724050 4.673601 0.000000 4 O 4.518674 4.240064 6.279773 0.000000 5 N 4.941223 3.369771 6.040000 2.975038 0.000000 6 N 2.557699 5.337471 8.666631 3.075651 4.858807 7 N 5.852285 4.488332 6.283998 2.841170 1.350205 8 N 7.008607 4.511432 5.880382 4.799393 2.183564 9 N 9.328494 12.824364 15.686390 9.475083 11.222505 10 C 3.786666 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543396 2.883933 6.361716 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411432 2.822548 14 C 3.954063 4.140962 6.358527 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977140 4.290720 16 C 5.210159 1.351983 3.580555 3.719849 3.282636 17 C 6.197009 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251723 9.921507 4.310581 5.664769 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583658 21 C 5.785898 3.399289 5.780875 4.212632 1.338865 22 C 1.710317 5.996438 10.105885 5.029180 5.791501 23 C 7.462297 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626055 11.066768 5.110338 6.666043 25 C 6.972034 4.996913 6.157736 4.057083 2.083992 26 C 4.692396 8.702014 12.365259 6.453778 7.744191 27 C 4.963132 8.060552 11.000169 4.866697 6.835950 28 C 6.063432 9.975091 13.459789 7.382096 8.796623 29 C 6.277312 9.418795 12.211728 6.037246 8.005615 30 C 6.748423 10.301433 13.394040 7.206569 8.917253 31 C 8.171208 11.689775 14.646548 8.435426 10.172197 32 H 2.788452 2.392097 6.060857 3.295995 4.032918 33 H 3.236862 3.872030 7.397232 2.524681 2.072516 34 H 3.184679 2.297469 6.429564 3.339570 2.055345 35 H 4.386796 4.974479 6.910338 2.510428 5.181398 36 H 4.820708 3.960294 5.425582 3.092551 5.111946 37 H 3.909473 4.667688 7.042289 3.831217 5.900321 38 H 5.131448 4.526937 6.302807 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329439 3.892294 40 H 6.938938 2.573578 2.603267 5.817683 4.983141 41 H 8.298886 5.180634 2.589078 4.749571 5.408200 42 H 5.648157 2.990750 5.848346 4.863895 2.123798 43 H 2.442509 6.799892 11.062929 6.058439 6.586800 44 H 7.925264 5.990195 6.566779 4.655633 3.121579 45 H 4.421377 8.664802 12.603431 6.928567 7.922120 46 H 4.892391 7.452209 10.082016 3.978162 6.234220 47 H 6.760356 10.823902 14.448640 8.405947 9.670277 48 H 7.097906 9.901176 12.328100 6.218797 8.363318 6 7 8 9 10 6 N 0.000000 7 N 5.203957 0.000000 8 N 7.028509 2.251491 0.000000 9 N 7.589587 10.927070 13.014408 0.000000 10 C 3.206155 2.955338 4.401936 10.344158 0.000000 11 C 2.479791 4.452507 5.824840 10.010166 1.553489 12 C 3.578281 2.420356 3.594054 10.432303 1.543457 13 C 4.636129 3.281044 4.147210 11.760333 1.526419 14 C 2.980709 5.377087 6.881299 10.012103 2.539390 15 C 1.295247 4.924603 6.456274 8.845377 2.526141 16 C 5.505319 4.074049 4.245518 12.877037 2.557949 17 C 5.434138 3.598494 4.517692 12.113575 2.540576 18 C 1.375802 6.064806 7.816795 6.845028 4.389794 19 C 6.826849 4.960206 4.705554 14.159880 3.846171 20 C 6.768930 4.565593 4.953593 13.457480 3.829727 21 C 6.083348 2.197314 1.321087 12.483880 3.520766 22 C 2.309349 6.452568 7.902793 7.752271 4.739252 23 C 7.345167 5.140499 5.021263 14.397336 4.310281 24 C 2.448499 6.838584 8.750989 5.378753 5.505863 25 C 6.509556 1.320303 1.352110 12.077407 4.057655 26 C 3.734543 7.966535 9.785642 4.820136 6.773419 27 C 2.820550 6.749183 8.844261 4.820511 5.594593 28 C 4.865297 8.865948 10.773576 3.501916 7.877824 29 C 4.202003 7.785727 9.923032 3.501749 6.886173 30 C 5.056047 8.788492 10.840440 2.586257 7.930806 31 C 6.448516 9.941916 12.019470 1.159565 9.250587 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018004 2.715249 4.196056 9.464827 2.150606 34 H 3.977841 3.295395 3.911182 11.034093 2.194111 35 H 2.727894 5.317447 7.084588 9.207606 2.809715 36 H 4.013345 5.451993 6.765720 10.959743 2.750784 37 H 3.219169 6.383882 7.831071 10.051008 3.485418 38 H 3.790123 2.022814 4.123746 9.716769 1.926986 39 H 5.191696 3.547342 4.890993 11.394918 2.708208 40 H 7.568735 5.763572 5.187622 15.010924 4.704396 41 H 7.498578 5.172826 5.592592 13.845871 4.699421 42 H 6.386843 3.221634 2.148615 13.041063 3.915777 43 H 3.348707 7.281852 8.626942 7.722482 5.747007 44 H 7.239608 2.096557 2.144263 12.325266 4.891237 45 H 4.094909 8.304086 9.957321 5.620079 7.044859 46 H 2.438928 6.065637 8.218508 5.636988 4.838897 47 H 5.828511 9.780620 11.619433 3.483766 8.844220 48 H 4.828559 7.985364 10.187801 3.483556 7.229841 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483978 17 C 3.538415 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400710 5.861058 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850102 5.816287 20 C 4.712472 4.803966 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432143 5.994422 5.376859 22 C 3.901948 4.473669 6.137167 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497111 24 C 4.919833 5.544275 6.993922 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148101 6.641905 8.275840 6.581897 4.716048 27 C 5.193693 5.855531 7.017862 5.293057 4.109099 28 C 7.334744 7.787287 9.377828 7.640361 5.960095 29 C 6.552063 7.126047 8.283797 6.557414 5.490807 30 C 7.512328 8.003231 9.385711 7.633649 6.287952 31 C 8.884029 9.332750 10.683541 8.931518 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015115 35 H 2.153199 4.161218 3.517205 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897208 2.125164 3.560891 4.885709 40 H 5.153940 5.039863 3.415770 5.640876 6.466005 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944647 2.859099 3.758272 6.230448 5.516780 43 H 4.933407 5.329755 7.130528 5.814567 3.485204 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334656 6.773624 8.533645 6.910551 4.843372 46 H 4.539810 5.299981 6.186313 4.506442 3.702073 47 H 8.272116 8.666206 10.353241 8.623419 6.853540 48 H 7.012048 7.590597 8.540722 6.864705 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743588 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410762 4.182218 6.836629 4.138278 4.804068 22 C 6.631722 7.218612 1.368576 7.985681 8.492369 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715250 1.466499 9.231321 9.083544 25 C 4.525752 4.135586 7.347430 5.119586 4.766204 26 C 9.090092 9.062552 2.502870 10.451014 10.430051 27 C 8.091892 7.500333 2.474430 9.379244 8.864562 28 C 10.282359 10.051921 3.768526 11.633217 11.429334 29 C 9.407753 8.663029 3.750569 10.676551 10.014252 30 C 10.429469 9.877701 4.258803 11.740393 11.245483 31 C 11.772345 11.092334 5.685475 13.067220 12.447943 32 H 2.762486 3.830825 4.305384 3.980707 4.797048 33 H 4.117811 4.453457 3.631028 5.440120 5.704010 34 H 2.948164 4.200766 4.651188 4.234478 5.202720 35 H 4.557806 3.782429 4.045016 5.573038 4.940564 36 H 3.381296 2.936642 5.318385 4.156244 3.786664 37 H 4.560108 4.568725 4.300796 5.513610 5.517178 38 H 3.949307 2.842513 4.895522 4.994760 4.151074 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353268 4.695446 7.065881 4.017495 5.210524 43 H 7.544068 8.250245 2.210291 8.889710 9.512423 44 H 5.393287 4.648546 8.085357 5.858486 5.160747 45 H 9.206270 9.448608 2.733142 10.574182 10.794248 46 H 7.338355 6.552780 2.660254 8.577076 7.901337 47 H 11.206767 11.074433 4.640916 12.568372 12.452177 48 H 9.750364 8.750803 4.615148 10.960736 10.063765 21 22 23 24 25 21 C 0.000000 22 C 6.794376 0.000000 23 C 4.761445 8.801033 0.000000 24 C 7.896405 2.531834 9.738136 0.000000 25 C 2.087146 7.657191 5.202295 8.122608 0.000000 26 C 8.912031 3.017879 11.033327 1.399100 9.211195 27 C 8.141534 3.764935 9.692202 1.398722 8.031996 28 C 9.995365 4.397608 12.129749 2.417551 10.092091 29 C 9.312529 4.943825 10.918387 2.418300 9.024107 30 C 10.181130 5.202204 12.082117 2.792497 10.010497 31 C 11.436402 6.605427 13.347035 4.219189 11.123818 32 H 4.767352 4.221319 4.829449 5.677519 5.908326 33 H 3.238321 3.780973 6.088320 4.662060 3.880037 34 H 2.642336 4.406316 5.187478 5.937523 4.126717 35 H 6.316094 4.846450 5.701643 4.826104 6.494157 36 H 5.972468 5.788611 4.296703 6.344173 6.424796 37 H 6.863823 4.692749 5.909591 5.329498 7.510078 38 H 3.744421 5.590423 5.040341 5.599567 3.221470 39 H 4.668066 7.182955 3.362987 7.318944 4.213308 40 H 4.589984 8.502921 2.156410 9.959658 5.817698 41 H 5.635154 9.353993 2.137022 9.740794 5.274017 42 H 1.077115 6.822363 4.895899 8.238488 3.143558 43 H 7.510341 1.076282 9.768392 2.937898 8.441033 44 H 3.128021 8.504406 5.727345 8.732619 1.077061 45 H 9.000510 2.719316 11.276708 2.156614 9.517900 46 H 7.565259 4.027256 8.792147 2.139464 7.353773 47 H 10.826319 5.055483 13.115513 3.397027 10.980765 48 H 9.686341 5.882193 11.069611 3.398077 9.185561 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060075 7.492660 8.367447 33 H 5.702872 5.016080 6.812670 6.247286 7.051869 34 H 6.926185 6.456197 8.163862 7.768199 8.539983 35 H 6.178245 4.575593 7.103733 5.757281 6.927358 36 H 7.654003 6.268850 8.694870 7.498357 8.630578 37 H 6.517125 5.458899 7.590495 6.699525 7.673556 38 H 6.893220 5.304900 7.759296 6.383266 7.540518 39 H 8.694845 6.926445 9.576412 7.997116 9.269967 40 H 11.122608 10.213020 12.353197 11.537623 12.547793 41 H 11.112819 9.388769 12.037316 10.458738 11.743651 42 H 9.189145 8.637627 10.351358 9.863706 10.662773 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824010 8.502562 10.603576 9.387003 10.406302 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370134 3.318767 0.000000 34 H 9.909974 2.561310 1.772637 0.000000 35 H 8.162807 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719848 4.512908 1.770738 37 H 8.970883 2.478189 4.894800 4.821658 1.768292 38 H 8.713375 4.021779 2.544921 3.482242 3.454396 39 H 10.416469 4.278497 4.487971 4.651810 3.448745 40 H 13.901058 4.516154 6.118425 4.701617 6.456066 41 H 12.881624 5.766060 6.551629 6.204165 5.486913 42 H 11.964024 4.685925 3.630335 2.540554 6.708130 43 H 6.614329 5.154682 4.596260 5.166208 5.904583 44 H 11.432371 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858966 6.894094 6.664580 46 H 4.584599 5.546139 4.578410 5.999202 3.685718 47 H 2.667720 8.937572 7.673762 8.976729 8.131243 48 H 2.667347 8.015247 6.766841 8.330715 5.952908 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792708 0.000000 39 H 3.061705 4.609045 2.381088 0.000000 40 H 4.977732 6.181757 5.966490 4.938706 0.000000 41 H 4.436612 6.201639 4.705818 2.493313 4.286128 42 H 6.206952 6.988946 4.556936 5.337553 4.233851 43 H 6.830305 5.665773 6.565508 8.234414 9.341150 44 H 7.102118 8.264602 3.738352 4.569103 6.585327 45 H 7.989548 6.769658 7.381953 9.192499 11.158730 46 H 5.410868 4.803153 4.449763 5.924773 9.460701 47 H 9.690134 8.521493 8.766990 10.624903 13.251725 48 H 7.718261 7.075713 6.508768 7.981345 11.877498 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392871 7.468859 0.000000 44 H 5.468298 4.156283 9.291927 0.000000 45 H 11.550386 9.158350 2.244353 10.207825 0.000000 46 H 8.378446 8.120541 4.776501 7.796975 4.282069 47 H 13.082081 11.137485 4.688856 11.499834 2.448299 48 H 10.402242 10.322539 6.323704 9.440447 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900747 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064413221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666251215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3159 634. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 957. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 2 cycles NFock= 2 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000627 -0.000003254 -0.000002023 2 9 0.000000409 -0.000003354 -0.000000786 3 9 0.000000126 0.000000007 -0.000000516 4 8 -0.000000244 0.000001394 0.000000641 5 7 -0.000000466 -0.000001686 0.000002873 6 7 0.000000252 0.000000112 -0.000001347 7 7 -0.000000927 -0.000000092 0.000003944 8 7 -0.000001022 -0.000002161 0.000005075 9 7 -0.000000407 0.000004820 0.000000374 10 6 0.000000044 -0.000000272 -0.000000004 11 6 0.000000485 -0.000000645 -0.000001817 12 6 -0.000000136 -0.000001858 0.000001356 13 6 0.000000085 -0.000000191 -0.000000195 14 6 0.000000598 0.000001023 -0.000003088 15 6 0.000000466 -0.000001023 -0.000001756 16 6 0.000000256 -0.000001732 -0.000000500 17 6 -0.000000194 0.000001402 0.000000096 18 6 0.000000348 -0.000000646 -0.000001405 19 6 0.000000188 -0.000001722 -0.000000696 20 6 -0.000000070 0.000001503 0.000000070 21 6 -0.000000674 -0.000002899 0.000003718 22 6 0.000000537 -0.000002476 -0.000001649 23 6 0.000000109 -0.000000042 -0.000000485 24 6 0.000000213 0.000000493 -0.000000950 25 6 -0.000000919 -0.000000641 0.000005152 26 6 0.000000222 -0.000000191 -0.000001059 27 6 -0.000000045 0.000002332 -0.000000562 28 6 0.000000056 0.000000887 -0.000000629 29 6 -0.000000210 0.000003460 -0.000000265 30 6 -0.000000132 0.000002735 -0.000000255 31 6 -0.000000234 0.000003905 0.000000055 32 1 0.000000627 -0.000001813 -0.000002379 33 1 -0.000000249 -0.000001629 0.000001649 34 1 0.000000028 -0.000003166 0.000000805 35 1 0.000000411 0.000002199 -0.000002587 36 1 0.000000595 0.000001331 -0.000003189 37 1 0.000000909 0.000000726 -0.000004423 38 1 -0.000000510 0.000001418 0.000001908 39 1 -0.000000280 0.000002603 0.000000493 40 1 0.000000415 -0.000002926 -0.000000998 41 1 -0.000000234 0.000002760 0.000000261 42 1 -0.000000400 -0.000004214 0.000003098 43 1 0.000000602 -0.000003410 -0.000001673 44 1 -0.000001391 0.000000436 0.000006226 45 1 0.000000402 -0.000001612 -0.000001356 46 1 -0.000000068 0.000002875 -0.000000550 47 1 0.000000139 0.000000358 -0.000000729 48 1 -0.000000336 0.000004876 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000021 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 77 Trust test= 0.00D+00 RLast= 1.06D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.00229 0.00336 0.00352 0.00626 Eigenvalues --- 0.00830 0.00995 0.01283 0.01456 0.01611 Eigenvalues --- 0.01730 0.01872 0.01936 0.02118 0.02124 Eigenvalues --- 0.02180 0.02189 0.02209 0.02226 0.02235 Eigenvalues --- 0.02239 0.02245 0.02257 0.02285 0.02287 Eigenvalues --- 0.02304 0.02316 0.02320 0.02334 0.02501 Eigenvalues --- 0.02541 0.02620 0.03165 0.03292 0.04044 Eigenvalues --- 0.04946 0.05130 0.05180 0.05448 0.05636 Eigenvalues --- 0.05672 0.05750 0.06029 0.06416 0.06538 Eigenvalues --- 0.07562 0.08273 0.08650 0.09380 0.12516 Eigenvalues --- 0.14808 0.15241 0.15570 0.15956 0.15987 Eigenvalues --- 0.15997 0.16001 0.16002 0.16004 0.16011 Eigenvalues --- 0.16027 0.16059 0.16081 0.16546 0.17180 Eigenvalues --- 0.18091 0.19971 0.20575 0.21912 0.22187 Eigenvalues --- 0.22736 0.22872 0.23120 0.24007 0.24119 Eigenvalues --- 0.24282 0.24525 0.24761 0.24980 0.25076 Eigenvalues --- 0.25261 0.25896 0.26676 0.27059 0.27903 Eigenvalues --- 0.28622 0.29486 0.29850 0.30367 0.32131 Eigenvalues --- 0.33238 0.33328 0.34240 0.34673 0.34977 Eigenvalues --- 0.35006 0.35063 0.35379 0.35428 0.35825 Eigenvalues --- 0.35935 0.35948 0.35985 0.36027 0.36062 Eigenvalues --- 0.36153 0.36326 0.36481 0.36536 0.36871 Eigenvalues --- 0.37549 0.41541 0.42247 0.42562 0.43021 Eigenvalues --- 0.43542 0.44943 0.45523 0.46358 0.46919 Eigenvalues --- 0.47187 0.47434 0.48021 0.48213 0.48384 Eigenvalues --- 0.48573 0.49839 0.50098 0.51612 0.52620 Eigenvalues --- 0.53576 0.53802 0.55958 0.57389 0.61531 Eigenvalues --- 0.65711 0.66616 1.28534 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-5.24381888D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.28188736D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001437 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00001 -0.00001 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00001 -0.00001 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00001 -0.00001 -2.98643 D34 -0.83164 -0.00000 0.00000 -0.00001 -0.00001 -0.83165 D35 1.21776 -0.00000 0.00000 -0.00001 -0.00001 1.21776 D36 1.16959 -0.00000 0.00000 -0.00001 -0.00001 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00001 -0.00001 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93771 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 -0.00000 -0.00000 1.84481 D64 -1.29074 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27493 -0.00000 0.00000 -0.00000 -0.00000 -2.27493 D66 0.87270 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00000 -0.00000 -0.18639 D68 2.96124 -0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00002 0.00002 -3.07004 D90 0.07124 0.00000 0.00000 0.00002 0.00002 0.07126 D91 0.07353 0.00000 0.00000 0.00002 0.00002 0.07355 D92 -3.06836 0.00000 0.00000 0.00002 0.00002 -3.06834 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.196321D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746712 -1.564413 2.599783 2 9 0 -3.557547 -0.955208 1.729964 3 9 0 -6.923247 -0.957192 -1.512659 4 8 0 -0.782795 0.323026 -1.210275 5 7 0 -2.190488 1.985943 0.815547 6 7 0 1.565191 -1.041338 0.233709 7 7 0 -1.982646 2.729256 -0.292308 8 7 0 -3.806314 3.454628 0.810997 9 7 0 8.667011 0.761011 -1.745566 10 6 0 -1.503978 -0.181565 -0.113324 11 6 0 -0.863017 -1.542975 0.272755 12 6 0 -1.380927 0.814009 1.059685 13 6 0 -2.968597 -0.394082 -0.487067 14 6 0 -0.774499 -2.470706 -0.935635 15 6 0 0.493439 -1.360955 0.887050 16 6 0 -3.929607 -0.773112 0.443003 17 6 0 -3.407204 -0.213337 -1.795956 18 6 0 2.658352 -0.932575 1.061960 19 6 0 -5.260546 -0.969049 0.133864 20 6 0 -4.733944 -0.399446 -2.159457 21 6 0 -3.286296 2.421618 1.449544 22 6 0 2.399025 -1.179745 2.382815 23 6 0 -5.637139 -0.774509 -1.182868 24 6 0 3.955755 -0.572923 0.480568 25 6 0 -2.976695 3.597028 -0.247142 26 6 0 5.120966 -0.528713 1.253750 27 6 0 4.036986 -0.265454 -0.881521 28 6 0 6.333028 -0.185304 0.687627 29 6 0 5.244350 0.078576 -1.459340 30 6 0 6.401079 0.120831 -0.675778 31 6 0 7.651094 0.474173 -1.265744 32 1 0 -1.516349 -1.984667 1.025801 33 1 0 -0.338598 1.115792 1.145193 34 1 0 -1.705212 0.377040 1.998923 35 1 0 -0.101484 -2.047674 -1.677018 36 1 0 -1.756166 -2.607080 -1.386153 37 1 0 -0.393825 -3.444378 -0.632695 38 1 0 -1.026782 1.259150 -1.300716 39 1 0 -2.679448 0.074536 -2.539653 40 1 0 -5.971759 -1.258732 0.891659 41 1 0 -5.066912 -0.258358 -3.176682 42 1 0 -3.653738 1.967972 2.354732 43 1 0 3.073736 -1.158467 3.221084 44 1 0 -3.098697 4.356361 -1.001190 45 1 0 5.086042 -0.768836 2.306781 46 1 0 3.137234 -0.299724 -1.477158 47 1 0 7.227847 -0.154814 1.291982 48 1 0 5.298205 0.315194 -2.512090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433323 0.000000 3 F 8.724056 4.673601 0.000000 4 O 4.518668 4.240064 6.279773 0.000000 5 N 4.941221 3.369775 6.040000 2.975037 0.000000 6 N 2.557699 5.337476 8.666630 3.075650 4.858816 7 N 5.852279 4.488338 6.284003 2.841170 1.350205 8 N 7.008607 4.511435 5.880375 4.799390 2.183564 9 N 9.328494 12.824372 15.686383 9.475082 11.222523 10 C 3.786664 2.865900 5.650505 1.406421 2.456051 11 C 2.829619 3.119202 6.344859 2.384906 3.809208 12 C 3.543393 2.883934 6.361715 2.398239 1.445137 13 C 4.970093 2.361557 4.124099 2.411432 2.822548 14 C 3.954065 4.140955 6.358520 2.807211 4.993334 15 C 1.743272 4.157598 7.805694 2.977136 4.290723 16 C 5.210165 1.351983 3.580556 3.719849 3.282638 17 C 6.197010 3.606257 3.605016 2.741939 3.624524 18 C 2.533473 6.251731 9.921508 4.310578 5.664779 19 C 6.520917 2.334081 2.340032 4.850404 4.315313 20 C 7.351537 4.101266 2.349995 4.127286 4.583656 21 C 5.785900 3.399290 5.780867 4.212629 1.338865 22 C 1.710317 5.996447 10.105889 5.029174 5.791505 23 C 7.462302 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626063 11.066766 5.110336 6.666056 25 C 6.972030 4.996918 6.157738 4.057081 2.083992 26 C 4.692397 8.702027 12.365261 6.453780 7.744216 27 C 4.963132 8.060555 11.000161 4.866690 6.835953 28 C 6.063433 9.975104 13.459789 7.382098 8.796647 29 C 6.277312 9.418799 12.211719 6.037240 8.005622 30 C 6.748423 10.301441 13.394035 7.206567 8.917270 31 C 8.171208 11.689783 14.646542 8.435426 10.172215 32 H 2.788454 2.392095 6.060860 3.295996 4.032917 33 H 3.236854 3.872031 7.397232 2.524682 2.072516 34 H 3.184682 2.297470 6.429562 3.339570 2.055345 35 H 4.386798 4.974473 6.910327 2.510429 5.181398 36 H 4.820709 3.960283 5.425575 3.092558 5.111945 37 H 3.909477 4.667683 7.042285 3.831218 5.900321 38 H 5.131440 4.526939 6.302808 0.971615 2.522104 39 H 6.390503 4.478958 4.486537 2.329439 3.892290 40 H 6.938946 2.573578 2.603267 5.817683 4.983144 41 H 8.298888 5.180634 2.589078 4.749571 5.408197 42 H 5.648163 2.990747 5.848332 4.863892 2.123798 43 H 2.442509 6.799902 11.062934 6.058432 6.586803 44 H 7.925259 5.990201 6.566783 4.655632 3.121579 45 H 4.421377 8.664818 12.603437 6.928571 7.922150 46 H 4.892390 7.452207 10.082004 3.978149 6.234211 47 H 6.760357 10.823917 14.448643 8.405950 9.670308 48 H 7.097905 9.901176 12.328087 6.218790 8.363318 6 7 8 9 10 6 N 0.000000 7 N 5.203962 0.000000 8 N 7.028517 2.251491 0.000000 9 N 7.589587 10.927082 13.014431 0.000000 10 C 3.206157 2.955340 4.401934 10.344161 0.000000 11 C 2.479790 4.452508 5.824839 10.010165 1.553489 12 C 3.578291 2.420356 3.594054 10.432320 1.543457 13 C 4.636129 3.281047 4.147205 11.760332 1.526419 14 C 2.980706 5.377090 6.881294 10.012097 2.539390 15 C 1.295247 4.924602 6.456277 8.845377 2.526141 16 C 5.505321 4.074054 4.245516 12.877040 2.557949 17 C 5.434136 3.598496 4.517683 12.113569 2.540576 18 C 1.375802 6.064809 7.816806 6.845028 4.389796 19 C 6.826850 4.960212 4.705552 14.159880 3.846171 20 C 6.768927 4.565596 4.953583 13.457472 3.829727 21 C 6.083358 2.197314 1.321087 12.483905 3.520763 22 C 2.309349 6.452566 7.902801 7.752271 4.739252 23 C 7.345165 5.140504 5.021257 14.397331 4.310281 24 C 2.448499 6.838592 8.751004 5.378753 5.505866 25 C 6.509561 1.320303 1.352110 12.077423 4.057655 26 C 3.734542 7.966553 9.785672 4.820136 6.773426 27 C 2.820550 6.749180 8.844263 4.820512 5.594591 28 C 4.865296 8.865967 10.773606 3.501916 7.877830 29 C 4.202004 7.785727 9.923038 3.501749 6.886173 30 C 5.056047 8.788502 10.840460 2.586257 7.930809 31 C 6.448515 9.941928 12.019491 1.159565 9.250590 32 H 3.318610 4.916901 5.905592 10.905046 2.132824 33 H 3.018017 2.715247 4.196057 9.464848 2.150607 34 H 3.977854 3.295395 3.911183 11.034113 2.194111 35 H 2.727892 5.317448 7.084583 9.207600 2.809714 36 H 4.013343 5.451998 6.765714 10.959737 2.750785 37 H 3.219162 6.383884 7.831068 10.050996 3.485418 38 H 3.790123 2.022814 4.123743 9.716771 1.926986 39 H 5.191693 3.547341 4.890982 11.394909 2.708208 40 H 7.568737 5.763579 5.187622 15.010926 4.704396 41 H 7.498574 5.172828 5.592580 13.845860 4.699421 42 H 6.386855 3.221634 2.148615 13.041091 3.915773 43 H 3.348707 7.281848 8.626950 7.722482 5.747007 44 H 7.239612 2.096557 2.144263 12.325279 4.891237 45 H 4.094908 8.304111 9.957360 5.620079 7.044868 46 H 2.438929 6.065621 8.218496 5.636988 4.838890 47 H 5.828510 9.780645 11.619472 3.483766 8.844228 48 H 4.828559 7.985357 10.187798 3.483556 7.229837 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054119 0.000000 15 C 1.500153 2.876373 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838903 4.483980 17 C 3.538417 3.649099 1.392205 3.573094 4.871402 18 C 3.659982 4.400720 5.861059 4.259190 2.213810 19 C 4.436998 4.368968 2.443189 4.850095 5.816289 20 C 4.712472 4.803964 2.431742 4.633040 6.126274 21 C 4.793237 2.523257 3.432137 5.994417 5.376863 22 C 3.901949 4.473674 6.137169 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155917 6.497112 24 C 4.919832 5.544288 6.993922 5.289850 3.574053 25 C 5.581896 3.464025 3.998323 6.491616 6.157095 26 C 6.148100 6.641926 8.275844 6.581888 4.716048 27 C 5.193692 5.855536 7.017858 5.293057 4.109099 28 C 7.334743 7.787308 9.377832 7.640353 5.960095 29 C 6.552062 7.126054 8.283793 6.557412 5.490807 30 C 7.512327 8.003246 9.385711 7.633643 6.287952 31 C 8.884028 9.332766 10.683541 8.931512 7.696379 32 H 1.090418 2.802155 2.632062 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169271 2.625490 34 H 2.715770 1.085482 2.893253 4.193747 3.015121 35 H 2.153199 4.161219 3.517199 1.086993 2.720286 36 H 2.163796 4.222177 2.678751 1.088685 3.432346 37 H 2.157618 4.687471 3.994366 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756162 3.736622 39 H 3.718253 3.897206 2.125164 3.560893 4.885708 40 H 5.153939 5.039863 3.415770 5.640868 6.466007 41 H 5.587629 5.716928 3.413997 5.323681 6.974750 42 H 4.944644 2.859099 3.758263 6.230441 5.516786 43 H 4.933408 5.329759 7.130530 5.814568 3.485205 44 H 6.436099 4.443669 4.779954 7.212145 7.011176 45 H 6.334654 6.773650 8.533653 6.910540 4.843371 46 H 4.539810 5.299977 6.186304 4.506447 3.702073 47 H 8.272115 8.666231 10.353247 8.623408 6.853539 48 H 7.012048 7.590600 8.540715 6.864706 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618893 6.743586 0.000000 19 C 1.380346 2.780320 7.973183 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410759 4.182209 6.836642 4.138273 4.804058 22 C 6.631727 7.218612 1.368576 7.985687 8.492370 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887993 7.715246 1.466499 9.231323 9.083540 25 C 4.525755 4.135582 7.347435 5.119589 4.766202 26 C 9.090100 9.062552 2.502870 10.451021 10.430050 27 C 8.091890 7.500325 2.474429 9.379241 8.864552 28 C 10.282366 10.051920 3.768525 11.633223 11.429332 29 C 9.407751 8.663020 3.750569 10.676547 10.014241 30 C 10.429472 9.877696 4.258803 11.740394 11.245476 31 C 11.772348 11.092328 5.685475 13.067220 12.447936 32 H 2.762487 3.830829 4.305384 3.980709 4.797052 33 H 4.117812 4.453457 3.631039 5.440121 5.704009 34 H 2.948164 4.200765 4.651203 4.234478 5.202718 35 H 4.557798 3.782423 4.045014 5.573028 4.940556 36 H 3.381287 2.936643 5.318383 4.156233 3.786662 37 H 4.560104 4.568726 4.300791 5.513605 5.517177 38 H 3.949308 2.842514 4.895520 4.994762 4.151075 39 H 3.343298 1.079623 6.517515 3.859900 2.142466 40 H 2.146509 3.859153 8.637951 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353260 4.695433 7.065898 4.017484 5.210510 43 H 7.544074 8.250245 2.210291 8.889717 9.512424 44 H 5.393291 4.648544 8.085360 5.858491 5.160747 45 H 9.206281 9.448611 2.733142 10.574192 10.794251 46 H 7.338348 6.552767 2.660254 8.577068 7.901324 47 H 11.206776 11.074434 4.640916 12.568380 12.452177 48 H 9.750359 8.750791 4.615148 10.960729 10.063751 21 22 23 24 25 21 C 0.000000 22 C 6.794386 0.000000 23 C 4.761437 8.801037 0.000000 24 C 7.896423 2.531834 9.738135 0.000000 25 C 2.087146 7.657192 5.202296 8.122618 0.000000 26 C 8.912062 3.017879 11.033329 1.399100 9.211217 27 C 8.141540 3.764934 9.692195 1.398722 8.031993 28 C 9.995397 4.397608 12.129750 2.417550 10.092114 29 C 9.312539 4.943825 10.918379 2.418300 9.024107 30 C 10.181151 5.202204 12.082114 2.792497 10.010510 31 C 11.436426 6.605427 13.347030 4.219188 11.123833 32 H 4.767350 4.221320 4.829453 5.677519 5.908325 33 H 3.238323 3.780976 6.088320 4.662076 3.880036 34 H 2.642337 4.406327 5.187476 5.937540 4.126717 35 H 6.316089 4.846451 5.701632 4.826101 6.494154 36 H 5.972460 5.788611 4.296696 6.344170 6.424795 37 H 6.863820 4.692747 5.909588 5.329490 7.510078 38 H 3.744418 5.590417 5.040342 5.599566 3.221468 39 H 4.668056 7.182952 3.362986 7.318939 4.213302 40 H 4.589981 8.502929 2.156410 9.959662 5.817704 41 H 5.635142 9.353992 2.137022 9.740788 5.274013 42 H 1.077115 6.822379 4.895886 8.238509 3.143558 43 H 7.510351 1.076282 9.768396 2.937898 8.441033 44 H 3.128021 8.504404 5.727348 8.732625 1.077061 45 H 9.000549 2.719317 11.276715 2.156614 9.517931 46 H 7.565251 4.027255 8.792136 2.139464 7.353757 47 H 10.826358 5.055484 13.115516 3.397027 10.980796 48 H 9.686342 5.882192 11.069600 3.398077 9.185553 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492660 8.367446 33 H 5.702896 5.016089 6.812695 6.247297 7.051888 34 H 6.926210 6.456206 8.163886 7.768210 8.540001 35 H 6.178238 4.575594 7.103725 5.757279 6.927353 36 H 7.653996 6.268850 8.694863 7.498356 8.630573 37 H 6.517109 5.458898 7.590479 6.699521 7.673545 38 H 6.893226 5.304893 7.759302 6.383261 7.540520 39 H 8.694842 6.926434 9.576408 7.997104 9.269959 40 H 11.122616 10.213018 12.353205 11.537621 12.547795 41 H 11.112816 9.388758 12.037311 10.458724 11.743642 42 H 9.189180 8.637637 10.351393 9.863719 10.662798 43 H 2.908289 4.307747 4.241277 5.305488 5.281415 44 H 9.824029 8.502556 10.603597 9.387001 10.406313 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370154 3.318764 0.000000 34 H 9.909993 2.561308 1.772637 0.000000 35 H 8.162801 3.051400 4.246011 4.686547 0.000000 36 H 9.899756 2.502485 4.719850 4.512905 1.770738 37 H 8.970871 2.478190 4.894802 4.821658 1.768292 38 H 8.713377 4.021779 2.544921 3.482242 3.454397 39 H 10.416461 4.278502 4.487970 4.651808 3.448741 40 H 13.901060 4.516155 6.118426 4.701617 6.456056 41 H 12.881613 5.766065 6.551629 6.204164 5.486904 42 H 11.964051 4.685920 3.630337 2.540555 6.708124 43 H 6.614329 5.154683 4.596260 5.166218 5.904584 44 H 11.432383 6.842598 4.767220 5.174695 7.102935 45 H 4.570285 6.834524 5.858995 6.894123 6.664570 46 H 4.584599 5.546140 4.578408 5.999203 3.685724 47 H 2.667720 8.937571 7.673792 8.976758 8.131234 48 H 2.667347 8.015247 6.766848 8.330722 5.952909 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935357 4.792709 0.000000 39 H 3.061712 4.609047 2.381088 0.000000 40 H 4.977720 6.181751 5.966492 4.938706 0.000000 41 H 4.436612 6.201639 4.705818 2.493312 4.286128 42 H 6.206940 6.988940 4.556932 5.337541 4.233842 43 H 6.830305 5.665773 6.565501 8.234410 9.341159 44 H 7.102119 8.264602 3.738350 4.569098 6.585334 45 H 7.989538 6.769637 7.381963 9.192499 11.158742 46 H 5.410872 4.803160 4.449747 5.924758 9.460694 47 H 9.690124 8.521473 8.766999 10.624901 13.251735 48 H 7.718263 7.075713 6.508759 7.981330 11.877493 41 42 43 44 45 41 H 0.000000 42 H 6.127817 0.000000 43 H 10.392870 7.468875 0.000000 44 H 5.468296 4.156283 9.291924 0.000000 45 H 11.550386 9.158393 2.244356 10.207853 0.000000 46 H 8.378431 8.120538 4.776499 7.796955 4.282069 47 H 13.082078 11.137529 4.688858 11.499862 2.448299 48 H 10.402225 10.322545 6.323703 9.440435 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900746 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4062375257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664213208 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2666. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1296 812. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000689 -0.000003270 -0.000002024 2 9 0.000000373 -0.000003306 -0.000000912 3 9 0.000000099 0.000000012 -0.000000530 4 8 -0.000000202 0.000001358 0.000000639 5 7 -0.000000583 -0.000001842 0.000003157 6 7 0.000000391 0.000000198 -0.000001450 7 7 -0.000000752 -0.000000340 0.000003929 8 7 -0.000000830 -0.000002255 0.000005076 9 7 -0.000000427 0.000004826 0.000000381 10 6 -0.000000023 -0.000000335 0.000000038 11 6 0.000000353 -0.000000539 -0.000001874 12 6 -0.000000213 -0.000001770 0.000001329 13 6 -0.000000061 -0.000000251 -0.000000032 14 6 0.000000611 0.000000976 -0.000003110 15 6 0.000000423 -0.000001090 -0.000001673 16 6 0.000000196 -0.000001750 -0.000000593 17 6 -0.000000026 0.000001400 0.000000248 18 6 0.000000268 -0.000000683 -0.000001283 19 6 0.000000419 -0.000001673 -0.000000652 20 6 -0.000000162 0.000001499 -0.000000039 21 6 -0.000000500 -0.000002820 0.000003541 22 6 0.000000532 -0.000002497 -0.000001654 23 6 0.000000041 -0.000000080 -0.000000311 24 6 0.000000164 0.000000502 -0.000001015 25 6 -0.000001362 -0.000000345 0.000005249 26 6 0.000000243 -0.000000203 -0.000001006 27 6 -0.000000006 0.000002335 -0.000000619 28 6 0.000000111 0.000000928 -0.000000672 29 6 -0.000000196 0.000003432 -0.000000213 30 6 -0.000000158 0.000002751 -0.000000306 31 6 -0.000000243 0.000003894 0.000000075 32 1 0.000000656 -0.000001799 -0.000002379 33 1 -0.000000239 -0.000001618 0.000001651 34 1 0.000000057 -0.000003158 0.000000740 35 1 0.000000424 0.000002204 -0.000002595 36 1 0.000000618 0.000001338 -0.000003174 37 1 0.000000915 0.000000720 -0.000004422 38 1 -0.000000502 0.000001446 0.000001891 39 1 -0.000000261 0.000002599 0.000000437 40 1 0.000000414 -0.000002908 -0.000001037 41 1 -0.000000250 0.000002765 0.000000196 42 1 -0.000000350 -0.000004168 0.000003034 43 1 0.000000574 -0.000003401 -0.000001712 44 1 -0.000001358 0.000000424 0.000006193 45 1 0.000000403 -0.000001597 -0.000001337 46 1 -0.000000071 0.000002850 -0.000000547 47 1 0.000000136 0.000000381 -0.000000713 48 1 -0.000000338 0.000004861 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000042 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 78 DE= 3.18D-11 DEPred=-2.20D-12 R=-1.45D+01 Trust test=-1.45D+01 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00238 0.00348 0.00363 0.00632 Eigenvalues --- 0.00822 0.00995 0.01285 0.01451 0.01611 Eigenvalues --- 0.01713 0.01872 0.01945 0.02119 0.02124 Eigenvalues --- 0.02180 0.02189 0.02208 0.02226 0.02235 Eigenvalues --- 0.02240 0.02245 0.02257 0.02285 0.02287 Eigenvalues --- 0.02305 0.02316 0.02320 0.02334 0.02503 Eigenvalues --- 0.02542 0.02625 0.03165 0.03294 0.04042 Eigenvalues --- 0.04938 0.05154 0.05176 0.05425 0.05623 Eigenvalues --- 0.05672 0.05749 0.06024 0.06388 0.06546 Eigenvalues --- 0.07559 0.08270 0.08634 0.09374 0.12476 Eigenvalues --- 0.14772 0.15232 0.15577 0.15950 0.15987 Eigenvalues --- 0.15998 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16027 0.16059 0.16080 0.16504 0.17182 Eigenvalues --- 0.18094 0.19977 0.20627 0.21917 0.22184 Eigenvalues --- 0.22731 0.22867 0.23096 0.23992 0.24083 Eigenvalues --- 0.24301 0.24574 0.24765 0.24983 0.25077 Eigenvalues --- 0.25281 0.25894 0.26669 0.27060 0.27883 Eigenvalues --- 0.28640 0.29495 0.29861 0.30426 0.32129 Eigenvalues --- 0.33258 0.33309 0.34243 0.34679 0.34975 Eigenvalues --- 0.35006 0.35065 0.35372 0.35435 0.35822 Eigenvalues --- 0.35934 0.35947 0.35983 0.36029 0.36066 Eigenvalues --- 0.36150 0.36335 0.36483 0.36543 0.36855 Eigenvalues --- 0.37619 0.41513 0.42268 0.42549 0.43017 Eigenvalues --- 0.43538 0.44946 0.45573 0.46382 0.46869 Eigenvalues --- 0.47157 0.47437 0.47985 0.48200 0.48385 Eigenvalues --- 0.48581 0.49775 0.50095 0.51610 0.52649 Eigenvalues --- 0.53584 0.53805 0.55958 0.57390 0.61569 Eigenvalues --- 0.65694 0.66575 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.81918709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.35315592D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00001 0.00001 -3.13051 D3 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97096 D14 -2.23647 0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00001 -0.00001 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00001 0.00001 -0.92527 D31 1.22951 0.00000 0.00000 0.00001 0.00001 1.22951 D32 -3.00427 -0.00000 0.00000 0.00001 0.00001 -3.00427 D33 -2.98643 0.00000 0.00000 0.00001 0.00001 -2.98642 D34 -0.83165 0.00000 0.00000 0.00001 0.00001 -0.83164 D35 1.21776 0.00000 0.00000 0.00001 0.00001 1.21777 D36 1.16959 0.00000 0.00000 0.00001 0.00001 1.16959 D37 -2.95882 0.00000 0.00000 0.00001 0.00001 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00001 0.00001 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04001 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93771 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84481 -0.00000 0.00000 -0.00000 -0.00000 1.84481 D64 -1.29075 0.00000 0.00000 0.00000 0.00000 -1.29074 D65 -2.27493 -0.00000 0.00000 0.00000 0.00000 -2.27493 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87270 D67 -0.18639 0.00000 0.00000 -0.00000 -0.00000 -0.18639 D68 2.96123 0.00000 0.00000 0.00001 0.00001 2.96124 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07004 -0.00000 0.00000 -0.00007 -0.00007 -3.07010 D90 0.07126 -0.00000 0.00000 -0.00007 -0.00007 0.07119 D91 0.07355 -0.00000 0.00000 -0.00007 -0.00007 0.07348 D92 -3.06834 -0.00000 0.00000 -0.00007 -0.00007 -3.06841 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D105 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.470350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746704 -1.564441 2.599762 2 9 0 -3.557537 -0.955210 1.729965 3 9 0 -6.923261 -0.957170 -1.512634 4 8 0 -0.782801 0.323024 -1.210289 5 7 0 -2.190474 1.985937 0.815551 6 7 0 1.565190 -1.041343 0.233695 7 7 0 -1.982643 2.729251 -0.292304 8 7 0 -3.806293 3.454630 0.811025 9 7 0 8.667017 0.761026 -1.745541 10 6 0 -1.503979 -0.181569 -0.113336 11 6 0 -0.863019 -1.542984 0.272733 12 6 0 -1.380915 0.813998 1.059678 13 6 0 -2.968601 -0.394080 -0.487068 14 6 0 -0.774502 -2.470705 -0.935664 15 6 0 0.493436 -1.360970 0.887031 16 6 0 -3.929606 -0.773108 0.443007 17 6 0 -3.407216 -0.213330 -1.795954 18 6 0 2.658347 -0.932583 1.061951 19 6 0 -5.260548 -0.969038 0.133876 20 6 0 -4.733960 -0.399432 -2.159447 21 6 0 -3.286272 2.421616 1.449563 22 6 0 2.399017 -1.179766 2.382803 23 6 0 -5.637150 -0.774493 -1.182852 24 6 0 3.955752 -0.572924 0.480567 25 6 0 -2.976687 3.597028 -0.247123 26 6 0 5.120946 -0.528637 1.253770 27 6 0 4.037003 -0.265524 -0.881537 28 6 0 6.333010 -0.185225 0.687654 29 6 0 5.244370 0.078508 -1.459349 30 6 0 6.401081 0.120838 -0.675766 31 6 0 7.651098 0.474184 -1.265725 32 1 0 -1.516352 -1.984680 1.025775 33 1 0 -0.338585 1.115778 1.145177 34 1 0 -1.705193 0.377027 1.998917 35 1 0 -0.101484 -2.047670 -1.677042 36 1 0 -1.756169 -2.607073 -1.386185 37 1 0 -0.393832 -3.444381 -0.632731 38 1 0 -1.026785 1.259149 -1.300724 39 1 0 -2.679465 0.074542 -2.539656 40 1 0 -5.971757 -1.258720 0.891676 41 1 0 -5.066934 -0.258340 -3.176669 42 1 0 -3.653705 1.967969 2.354755 43 1 0 3.073726 -1.158497 3.221074 44 1 0 -3.098694 4.356364 -1.001168 45 1 0 5.086006 -0.768699 2.306815 46 1 0 3.137264 -0.299852 -1.477191 47 1 0 7.227815 -0.154675 1.292027 48 1 0 5.298239 0.315071 -2.512111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433306 0.000000 3 F 8.724044 4.673601 0.000000 4 O 4.518673 4.240063 6.279774 0.000000 5 N 4.941215 3.369771 6.040000 2.975038 0.000000 6 N 2.557699 5.337469 8.666634 3.075655 4.858806 7 N 5.852280 4.488331 6.283997 2.841169 1.350205 8 N 7.008598 4.511432 5.880379 4.799393 2.183564 9 N 9.328494 12.824364 15.686402 9.475094 11.222509 10 C 3.786662 2.865899 5.650505 1.406421 2.456052 11 C 2.829617 3.119204 6.344860 2.384906 3.809208 12 C 3.543388 2.883933 6.361715 2.398238 1.445137 13 C 4.970087 2.361557 4.124099 2.411433 2.822549 14 C 3.954065 4.140965 6.358531 2.807207 4.993334 15 C 1.743272 4.157591 7.805693 2.977141 4.290719 16 C 5.210152 1.351983 3.580555 3.719849 3.282636 17 C 6.197006 3.606257 3.605016 2.741939 3.624527 18 C 2.533474 6.251718 9.921508 4.310584 5.664763 19 C 6.520903 2.334081 2.340032 4.850404 4.315311 20 C 7.351530 4.101266 2.349995 4.127287 4.583658 21 C 5.785889 3.399288 5.780873 4.212632 1.338865 22 C 1.710317 5.996429 10.105881 5.029180 5.791491 23 C 7.462291 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626051 11.066771 5.110343 6.666039 25 C 6.972027 4.996913 6.157734 4.057083 2.083992 26 C 4.692396 8.702000 12.365256 6.453770 7.744158 27 C 4.963133 8.060561 11.000184 4.866722 6.835982 28 C 6.063432 9.975080 13.459788 7.382092 8.796595 29 C 6.277314 9.418804 12.211745 6.037268 8.005645 30 C 6.748424 10.301431 13.394049 7.206577 8.917255 31 C 8.171208 11.689775 14.646559 8.435436 10.172200 32 H 2.788451 2.392097 6.060855 3.295995 4.032919 33 H 3.236857 3.872031 7.397231 2.524679 2.072516 34 H 3.184669 2.297470 6.429565 3.339570 2.055345 35 H 4.386797 4.974482 6.910344 2.510426 5.181398 36 H 4.820709 3.960299 5.425588 3.092548 5.111947 37 H 3.909477 4.667690 7.042293 3.831216 5.900322 38 H 5.131445 4.526938 6.302809 0.971615 2.522105 39 H 6.390502 4.478958 4.486537 2.329440 3.892294 40 H 6.938929 2.573578 2.603267 5.817683 4.983141 41 H 8.298883 5.180633 2.589078 4.749571 5.408200 42 H 5.648146 2.990750 5.848344 4.863895 2.123798 43 H 2.442508 6.799881 11.062923 6.058439 6.586790 44 H 7.925258 5.990195 6.566776 4.655633 3.121579 45 H 4.421376 8.664779 12.603421 6.928549 7.922061 46 H 4.892394 7.452229 10.082038 3.978206 6.234284 47 H 6.760355 10.823884 14.448635 8.405935 9.670233 48 H 7.097907 9.901192 12.328123 6.218831 8.363370 6 7 8 9 10 6 N 0.000000 7 N 5.203958 0.000000 8 N 7.028507 2.251491 0.000000 9 N 7.589589 10.927079 13.014415 0.000000 10 C 3.206156 2.955338 4.401936 10.344164 0.000000 11 C 2.479791 4.452507 5.824840 10.010168 1.553489 12 C 3.578278 2.420356 3.594054 10.432305 1.543457 13 C 4.636131 3.281043 4.147209 11.760341 1.526419 14 C 2.980710 5.377086 6.881299 10.012106 2.539390 15 C 1.295247 4.924602 6.456272 8.845378 2.526140 16 C 5.505320 4.074048 4.245517 12.877042 2.557949 17 C 5.434142 3.598493 4.517691 12.113588 2.540576 18 C 1.375802 6.064802 7.816788 6.845029 4.389793 19 C 6.826850 4.960205 4.705553 14.159886 3.846171 20 C 6.768934 4.565591 4.953591 13.457494 3.829727 21 C 6.083346 2.197314 1.321087 12.483884 3.520766 22 C 2.309349 6.452561 7.902783 7.752272 4.739249 23 C 7.345169 5.140498 5.021261 14.397347 4.310281 24 C 2.448500 6.838584 8.750985 5.378754 5.505864 25 C 6.509556 1.320303 1.352110 12.077416 4.057655 26 C 3.734545 7.966502 9.785604 4.820136 6.773409 27 C 2.820549 6.749223 8.844298 4.820512 5.594610 28 C 4.865298 8.865922 10.773543 3.501916 7.877817 29 C 4.202004 7.785765 9.923069 3.501749 6.886189 30 C 5.056049 8.788497 10.840443 2.586257 7.930810 31 C 6.448517 9.941924 12.019475 1.159565 9.250592 32 H 3.318610 4.916900 5.905595 10.905049 2.132823 33 H 3.018000 2.715248 4.196056 9.464827 2.150606 34 H 3.977836 3.295395 3.911183 11.034090 2.194112 35 H 2.727895 5.317445 7.084588 9.207609 2.809715 36 H 4.013346 5.451992 6.765721 10.959746 2.750784 37 H 3.219170 6.383881 7.831071 10.051009 3.485418 38 H 3.790124 2.022814 4.123747 9.716779 1.926986 39 H 5.191702 3.547341 4.890991 11.394934 2.708208 40 H 7.568735 5.763571 5.187621 15.010928 4.704396 41 H 7.498583 5.172824 5.592590 13.845889 4.699421 42 H 6.386840 3.221634 2.148615 13.041063 3.915777 43 H 3.348707 7.281846 8.626931 7.722482 5.747004 44 H 7.239609 2.096558 2.144263 12.325279 4.891237 45 H 4.094913 8.304028 9.957253 5.620078 7.044839 46 H 2.438926 6.065713 8.218580 5.636988 4.838929 47 H 5.828513 9.780576 11.619380 3.483766 8.844206 48 H 4.828558 7.985428 10.187865 3.483557 7.229865 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890810 3.054125 0.000000 15 C 1.500153 2.876367 3.848210 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838913 4.483976 17 C 3.538416 3.649100 1.392205 3.573098 4.871404 18 C 3.659983 4.400704 5.861057 4.259195 2.213810 19 C 4.436999 4.368968 2.443189 4.850106 5.816286 20 C 4.712472 4.803965 2.431742 4.633047 6.126275 21 C 4.793238 2.523257 3.432142 5.994422 5.376857 22 C 3.901948 4.473661 6.137164 4.769693 2.429281 23 C 5.049914 5.066338 2.783879 5.155927 6.497111 24 C 4.919834 5.544271 6.993923 5.289857 3.574054 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148103 6.641878 8.275832 6.581911 4.716050 27 C 5.193694 5.855554 7.017878 5.293046 4.109099 28 C 7.334746 7.787265 9.377823 7.640374 5.960097 29 C 6.552064 7.126068 8.283813 6.557404 5.490808 30 C 7.512330 8.003230 9.385717 7.633651 6.287953 31 C 8.884031 9.332751 10.683548 8.931520 7.696381 32 H 1.090418 2.802159 2.632059 2.152628 2.108912 33 H 2.846964 1.088501 3.443963 4.169266 2.625486 34 H 2.715770 1.085482 2.893256 4.193749 3.015111 35 H 2.153199 4.161216 3.517208 1.086993 2.720286 36 H 2.163796 4.222178 2.678757 1.088685 3.432347 37 H 2.157618 4.687470 3.994369 1.088450 2.727182 38 H 3.217847 2.427975 2.676911 3.756158 3.736625 39 H 3.718252 3.897207 2.125164 3.560892 4.885711 40 H 5.153940 5.039862 3.415770 5.640881 6.466003 41 H 5.587628 5.716929 3.413997 5.323686 6.974752 42 H 4.944647 2.859099 3.758272 6.230449 5.516777 43 H 4.933406 5.329747 7.130523 5.814569 3.485204 44 H 6.436099 4.443670 4.779952 7.212144 7.011177 45 H 6.334659 6.773578 8.533629 6.910576 4.843374 46 H 4.539811 5.300029 6.186341 4.506415 3.702073 47 H 8.272119 8.666172 10.353230 8.623438 6.853541 48 H 7.012049 7.590633 8.540746 6.864687 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618887 6.743590 0.000000 19 C 1.380346 2.780320 7.973177 0.000000 20 C 2.749433 1.388168 8.081328 2.420966 0.000000 21 C 3.410761 4.182217 6.836621 4.138276 4.804067 22 C 6.631715 7.218611 1.368576 7.985675 8.492367 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715255 1.466499 9.231321 9.083549 25 C 4.525752 4.135584 7.347425 5.119585 4.766202 26 C 9.090082 9.062548 2.502870 10.451006 10.430049 27 C 8.091904 7.500352 2.474430 9.379256 8.864580 28 C 10.282352 10.051921 3.768526 11.633212 11.429335 29 C 9.407765 8.663049 3.750570 10.676564 10.014271 30 C 10.429472 9.877711 4.258804 11.740398 11.245493 31 C 11.772350 11.092346 5.685476 13.067226 12.447956 32 H 2.762485 3.830823 4.305384 3.980706 4.797046 33 H 4.117811 4.453456 3.631021 5.440120 5.704009 34 H 2.948166 4.200767 4.651179 4.234479 5.202721 35 H 4.557810 3.782434 4.045018 5.573043 4.940570 36 H 3.381301 2.936643 5.318387 4.156250 3.786668 37 H 4.560110 4.568727 4.300800 5.513613 5.517181 38 H 3.949308 2.842516 4.895521 4.994762 4.151077 39 H 3.343298 1.079623 6.517524 3.859900 2.142466 40 H 2.146509 3.859153 8.637943 1.078886 3.402920 41 H 3.828910 2.159413 8.837448 3.391502 1.079592 42 H 3.353268 4.695445 7.065872 4.017494 5.210523 43 H 7.544060 8.250243 2.210291 8.889702 9.512420 44 H 5.393286 4.648545 8.085354 5.858485 5.160746 45 H 9.206252 9.448597 2.733143 10.574166 10.794239 46 H 7.338378 6.552810 2.660255 8.577097 7.901365 47 H 11.206754 11.074427 4.640916 12.568361 12.452173 48 H 9.750384 8.750831 4.615148 10.960756 10.063792 21 22 23 24 25 21 C 0.000000 22 C 6.794365 0.000000 23 C 4.761444 8.801029 0.000000 24 C 7.896400 2.531834 9.738139 0.000000 25 C 2.087146 7.657183 5.202293 8.122607 0.000000 26 C 8.911994 3.017877 11.033322 1.399100 9.211159 27 C 8.141566 3.764937 9.692217 1.398722 8.032038 28 C 9.995335 4.397607 12.129747 2.417551 10.092061 29 C 9.312560 4.943827 10.918403 2.418300 9.024148 30 C 10.181130 5.202204 12.082125 2.792498 10.010502 31 C 11.436405 6.605427 13.347045 4.219189 11.123827 32 H 4.767353 4.221317 4.829448 5.677519 5.908326 33 H 3.238321 3.780965 6.088319 4.662054 3.880036 34 H 2.642337 4.406303 5.187479 5.937515 4.126718 35 H 6.316094 4.846453 5.701648 4.826108 6.494157 36 H 5.972469 5.788613 4.296708 6.344176 6.424795 37 H 6.863824 4.692753 5.909595 5.329501 7.510078 38 H 3.744421 5.590420 5.040343 5.599569 3.221470 39 H 4.668065 7.182956 3.362987 7.318952 4.213307 40 H 4.589982 8.502913 2.156410 9.959656 5.817697 41 H 5.635152 9.353992 2.137023 9.740801 5.274015 42 H 1.077115 6.822350 4.895898 8.238480 3.143558 43 H 7.510328 1.076282 9.768386 2.937898 8.441025 44 H 3.128021 8.504399 5.727343 8.732619 1.077061 45 H 9.000447 2.719313 11.276697 2.156614 9.517835 46 H 7.565322 4.027259 8.792171 2.139464 7.353852 47 H 10.826269 5.055482 13.115506 3.397027 10.980715 48 H 9.686394 5.882194 11.069635 3.398077 9.185631 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421635 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798953 6.118258 8.060077 7.492660 8.367448 33 H 5.702839 5.016107 6.812644 6.247308 7.051867 34 H 6.926157 6.456214 8.163838 7.768213 8.539978 35 H 6.178260 4.575582 7.103746 5.757272 6.927361 36 H 7.654016 6.268840 8.694882 7.498349 8.630580 37 H 6.517149 5.458877 7.590516 6.699505 7.673558 38 H 6.893201 5.304932 7.759282 6.383295 7.540525 39 H 8.694844 6.926467 9.576414 7.997139 9.269980 40 H 11.122598 10.213030 12.353190 11.537634 12.547795 41 H 11.112819 9.388789 12.037320 10.458759 11.743665 42 H 9.189109 8.637654 10.351326 9.863731 10.662770 43 H 2.908284 4.307751 4.241274 5.305491 5.281415 44 H 9.823974 8.502607 10.603546 9.387049 10.406310 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862375 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764176 0.000000 33 H 8.370133 3.318770 0.000000 34 H 9.909970 2.561313 1.772637 0.000000 35 H 8.162810 3.051400 4.246002 4.686545 0.000000 36 H 9.899764 2.502486 4.719847 4.512911 1.770738 37 H 8.970883 2.478189 4.894799 4.821659 1.768292 38 H 8.713384 4.021779 2.544918 3.482242 3.454395 39 H 10.416484 4.278496 4.487970 4.651811 3.448749 40 H 13.901062 4.516153 6.118425 4.701618 6.456071 41 H 12.881640 5.766058 6.551628 6.204166 5.486919 42 H 11.964024 4.685926 3.630335 2.540555 6.708131 43 H 6.614330 5.154680 4.596253 5.166195 5.904585 44 H 11.432382 6.842598 4.767221 5.174696 7.102937 45 H 4.570285 6.834530 5.858912 6.894047 6.664604 46 H 4.584599 5.546137 4.578465 5.999240 3.685689 47 H 2.667720 8.937575 7.673722 8.976693 8.131262 48 H 2.667347 8.015245 6.766880 8.330743 5.952890 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935349 4.792707 0.000000 39 H 3.061704 4.609045 2.381091 0.000000 40 H 4.977739 6.181761 5.966492 4.938706 0.000000 41 H 4.436614 6.201642 4.705820 2.493312 4.286128 42 H 6.206954 6.988947 4.556936 5.337552 4.233850 43 H 6.830306 5.665778 6.565506 8.234415 9.341140 44 H 7.102117 8.264602 3.738353 4.569102 6.585326 45 H 7.989570 6.769700 7.381919 9.192490 11.158712 46 H 5.410845 4.803106 4.449824 5.924807 9.460720 47 H 9.690151 8.521523 8.766965 10.624901 13.251712 48 H 7.718245 7.075679 6.508816 7.981377 11.877517 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392870 7.468844 0.000000 44 H 5.468296 4.156283 9.291920 0.000000 45 H 11.550380 9.158287 2.244345 10.207759 0.000000 46 H 8.378474 8.120597 4.776505 7.797058 4.282069 47 H 13.082081 11.137436 4.688852 11.499782 2.448298 48 H 10.402272 10.322586 6.323707 9.440524 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900752 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064734949 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666572920 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1296 812. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000601 -0.000003280 -0.000002098 2 9 0.000000441 -0.000003378 -0.000000727 3 9 0.000000160 0.000000007 -0.000000495 4 8 -0.000000236 0.000001433 0.000000589 5 7 -0.000000466 -0.000001564 0.000002241 6 7 0.000000111 0.000000000 -0.000001387 7 7 -0.000000994 -0.000000118 0.000004417 8 7 -0.000001403 -0.000001834 0.000005087 9 7 -0.000000343 0.000004825 0.000000320 10 6 0.000000097 -0.000000152 0.000000083 11 6 0.000000557 -0.000000706 -0.000001746 12 6 -0.000000211 -0.000001637 0.000001425 13 6 0.000000110 -0.000000203 -0.000000313 14 6 0.000000590 0.000001006 -0.000003104 15 6 0.000000421 -0.000000912 -0.000001738 16 6 0.000000247 -0.000001716 -0.000000541 17 6 -0.000000210 0.000001377 0.000000094 18 6 0.000000329 -0.000000664 -0.000001386 19 6 0.000000186 -0.000001725 -0.000000657 20 6 -0.000000030 0.000001493 0.000000098 21 6 -0.000000310 -0.000003186 0.000003977 22 6 0.000000560 -0.000002440 -0.000001562 23 6 0.000000079 -0.000000028 -0.000000594 24 6 0.000000264 0.000000499 -0.000000942 25 6 -0.000000587 -0.000000951 0.000004931 26 6 0.000000363 -0.000000195 -0.000001004 27 6 -0.000000041 0.000002407 -0.000000747 28 6 0.000000102 0.000000875 -0.000000750 29 6 -0.000000122 0.000003505 -0.000000188 30 6 -0.000000045 0.000002740 -0.000000270 31 6 -0.000000523 0.000003849 0.000000230 32 1 0.000000610 -0.000001825 -0.000002397 33 1 -0.000000325 -0.000001671 0.000001693 34 1 0.000000041 -0.000003169 0.000000750 35 1 0.000000404 0.000002191 -0.000002591 36 1 0.000000612 0.000001334 -0.000003183 37 1 0.000000895 0.000000735 -0.000004427 38 1 -0.000000555 0.000001351 0.000001899 39 1 -0.000000307 0.000002609 0.000000534 40 1 0.000000396 -0.000002931 -0.000000981 41 1 -0.000000234 0.000002753 0.000000267 42 1 -0.000000494 -0.000004229 0.000003172 43 1 0.000000657 -0.000003428 -0.000001661 44 1 -0.000001426 0.000000482 0.000006207 45 1 0.000000377 -0.000001661 -0.000001342 46 1 -0.000000074 0.000002917 -0.000000525 47 1 0.000000099 0.000000301 -0.000000735 48 1 -0.000000373 0.000004915 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000424 RMS 0.000000093 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 DE= 3.82D-11 DEPred=-1.47D-11 R=-2.60D+00 Trust test=-2.60D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00100 0.00274 0.00318 0.00353 0.00644 Eigenvalues --- 0.00823 0.00992 0.01285 0.01522 0.01608 Eigenvalues --- 0.01737 0.01872 0.01938 0.02119 0.02124 Eigenvalues --- 0.02180 0.02188 0.02214 0.02231 0.02236 Eigenvalues --- 0.02240 0.02244 0.02257 0.02285 0.02303 Eigenvalues --- 0.02310 0.02318 0.02321 0.02334 0.02504 Eigenvalues --- 0.02542 0.02628 0.03167 0.03274 0.04046 Eigenvalues --- 0.04943 0.05086 0.05216 0.05455 0.05620 Eigenvalues --- 0.05672 0.05749 0.06035 0.06438 0.06558 Eigenvalues --- 0.07541 0.08273 0.08657 0.09347 0.12448 Eigenvalues --- 0.14794 0.15197 0.15530 0.15885 0.15988 Eigenvalues --- 0.15993 0.16001 0.16004 0.16004 0.16014 Eigenvalues --- 0.16020 0.16062 0.16081 0.16478 0.17242 Eigenvalues --- 0.18147 0.19911 0.20831 0.21823 0.22100 Eigenvalues --- 0.22755 0.22840 0.23087 0.23944 0.24065 Eigenvalues --- 0.24275 0.24625 0.24780 0.24981 0.25075 Eigenvalues --- 0.25263 0.25885 0.26261 0.27112 0.27786 Eigenvalues --- 0.28628 0.29432 0.29813 0.30241 0.32078 Eigenvalues --- 0.33195 0.33332 0.34182 0.34700 0.34972 Eigenvalues --- 0.35021 0.35064 0.35356 0.35411 0.35754 Eigenvalues --- 0.35934 0.35948 0.35983 0.36024 0.36061 Eigenvalues --- 0.36139 0.36291 0.36475 0.36519 0.36807 Eigenvalues --- 0.37440 0.41719 0.42438 0.42526 0.43019 Eigenvalues --- 0.43534 0.45072 0.45407 0.46235 0.46764 Eigenvalues --- 0.47132 0.47422 0.47861 0.48197 0.48382 Eigenvalues --- 0.48684 0.49699 0.50090 0.51396 0.53366 Eigenvalues --- 0.53477 0.54019 0.55963 0.57530 0.61596 Eigenvalues --- 0.65507 0.66913 1.28446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.38836312D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29958 0.70042 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58623 0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 -0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 -0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 -0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 0.00000 -0.00000 1.92364 A19 1.91278 0.00000 -0.00000 0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 0.00000 -0.00000 0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 -0.00000 -0.00000 0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 -0.00000 0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 0.00000 -0.00000 -3.13051 D3 -0.00498 0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13793 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 0.00001 0.00001 1.97097 D14 -2.23646 -0.00000 -0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 -0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13919 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D30 -0.92527 0.00000 -0.00001 0.00001 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00001 0.00001 -0.00000 1.22951 D32 -3.00427 0.00000 -0.00001 0.00001 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00001 0.00001 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00001 0.00001 -0.00000 -0.83164 D35 1.21777 0.00000 -0.00001 0.00001 -0.00000 1.21777 D36 1.16959 -0.00000 -0.00001 0.00001 -0.00000 1.16959 D37 -2.95881 -0.00000 -0.00001 0.00001 -0.00000 -2.95881 D38 -0.90941 0.00000 -0.00001 0.00001 -0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 -0.00000 0.00000 0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 -0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 -0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 -0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 -0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D59 1.04740 -0.00000 -0.00000 0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 0.00000 -0.00000 1.07045 D62 -1.02361 0.00000 -0.00000 0.00000 -0.00000 -1.02362 D63 1.84481 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 -0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 -0.00000 0.00001 0.00001 -2.27492 D66 0.87270 -0.00000 -0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 -0.00000 -0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 -0.00000 0.00000 0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 -0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 -0.00000 0.00000 0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00000 0.00001 -3.13943 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07010 0.00000 0.00005 0.00000 0.00005 -3.07005 D90 0.07119 0.00000 0.00005 0.00001 0.00005 0.07124 D91 0.07348 0.00000 0.00005 0.00001 0.00006 0.07353 D92 -3.06841 0.00000 0.00005 0.00001 0.00006 -3.06836 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00001 0.00739 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00001 0.00000 0.00001 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 -0.00000 -0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.558997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746706 -1.564446 2.599772 2 9 0 -3.557539 -0.955194 1.729970 3 9 0 -6.923259 -0.957176 -1.512632 4 8 0 -0.782798 0.323010 -1.210292 5 7 0 -2.190468 1.985941 0.815536 6 7 0 1.565187 -1.041344 0.233704 7 7 0 -1.982636 2.729246 -0.292326 8 7 0 -3.806281 3.454640 0.811001 9 7 0 8.667002 0.761053 -1.745544 10 6 0 -1.503977 -0.181574 -0.113335 11 6 0 -0.863021 -1.542986 0.272745 12 6 0 -1.380912 0.814002 1.059671 13 6 0 -2.968599 -0.394084 -0.487068 14 6 0 -0.774505 -2.470718 -0.935646 15 6 0 0.493435 -1.360971 0.887041 16 6 0 -3.929606 -0.773102 0.443010 17 6 0 -3.407213 -0.213345 -1.795955 18 6 0 2.658347 -0.932587 1.061958 19 6 0 -5.260548 -0.969032 0.133880 20 6 0 -4.733956 -0.399448 -2.159448 21 6 0 -3.286263 2.421629 1.449546 22 6 0 2.399019 -1.179771 2.382809 23 6 0 -5.637148 -0.774498 -1.182851 24 6 0 3.955749 -0.572924 0.480571 25 6 0 -2.976676 3.597027 -0.247150 26 6 0 5.120956 -0.528700 1.253758 27 6 0 4.036984 -0.265457 -0.881518 28 6 0 6.333017 -0.185281 0.687640 29 6 0 5.244347 0.078584 -1.459332 30 6 0 6.401072 0.120852 -0.675765 31 6 0 7.651086 0.474206 -1.265726 32 1 0 -1.516355 -1.984676 1.025790 33 1 0 -0.338581 1.115780 1.145169 34 1 0 -1.705192 0.377038 1.998913 35 1 0 -0.101486 -2.047689 -1.677027 36 1 0 -1.756172 -2.607087 -1.386166 37 1 0 -0.393838 -3.444392 -0.632705 38 1 0 -1.026783 1.259134 -1.300736 39 1 0 -2.679460 0.074518 -2.539659 40 1 0 -5.971758 -1.258706 0.891681 41 1 0 -5.066929 -0.258365 -3.176672 42 1 0 -3.653696 1.967990 2.354743 43 1 0 3.073730 -1.158501 3.221079 44 1 0 -3.098683 4.356357 -1.001200 45 1 0 5.086029 -0.768820 2.306790 46 1 0 3.137235 -0.299737 -1.477160 47 1 0 7.227833 -0.154780 1.292000 48 1 0 5.298205 0.315200 -2.512083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433314 0.000000 3 F 8.724048 4.673601 0.000000 4 O 4.518679 4.240063 6.279773 0.000000 5 N 4.941228 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337467 8.666631 3.075650 4.858799 7 N 5.852292 4.488329 6.283997 2.841169 1.350205 8 N 7.008611 4.511431 5.880387 4.799394 2.183564 9 N 9.328493 12.824356 15.686389 9.475077 11.222483 10 C 3.786669 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384906 3.809208 12 C 3.543400 2.883931 6.361716 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411432 2.822549 14 C 3.954060 4.140966 6.358530 2.807208 4.993334 15 C 1.743271 4.157592 7.805692 2.977142 4.290719 16 C 5.210158 1.351983 3.580555 3.719849 3.282635 17 C 6.197010 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251719 9.921507 4.310582 5.664762 19 C 6.520909 2.334081 2.340032 4.850404 4.315311 20 C 7.351534 4.101266 2.349995 4.127287 4.583660 21 C 5.785901 3.399288 5.780880 4.212633 1.338865 22 C 1.710317 5.996434 10.105884 5.029184 5.791500 23 C 7.462295 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626049 11.066767 5.110337 6.666031 25 C 6.972040 4.996910 6.157737 4.057084 2.083992 26 C 4.692396 8.702009 12.365259 6.453779 7.744184 27 C 4.963132 8.060545 11.000168 4.866691 6.835930 28 C 6.063433 9.975085 13.459788 7.382096 8.796611 29 C 6.277312 9.418787 12.211728 6.037238 8.005593 30 C 6.748423 10.301425 13.394039 7.206564 8.917235 31 C 8.171208 11.689767 14.646548 8.435421 10.172177 32 H 2.788451 2.392099 6.060855 3.295995 4.032918 33 H 3.236870 3.872030 7.397232 2.524680 2.072516 34 H 3.184682 2.297468 6.429565 3.339570 2.055345 35 H 4.386794 4.974482 6.910343 2.510427 5.181398 36 H 4.820705 3.960300 5.425587 3.092549 5.111947 37 H 3.909468 4.667692 7.042291 3.831216 5.900321 38 H 5.131455 4.526936 6.302807 0.971615 2.522106 39 H 6.390506 4.478958 4.486537 2.329440 3.892297 40 H 6.938935 2.573578 2.603267 5.817683 4.983140 41 H 8.298886 5.180633 2.589078 4.749571 5.408203 42 H 5.648158 2.990751 5.848353 4.863897 2.123798 43 H 2.442509 6.799887 11.062927 6.058443 6.586799 44 H 7.925271 5.990193 6.566778 4.655634 3.121579 45 H 4.421377 8.664798 12.603431 6.928571 7.922118 46 H 4.892391 7.452201 10.082015 3.978151 6.234195 47 H 6.760357 10.823896 14.448640 8.405947 9.670268 48 H 7.097906 9.901167 12.328099 6.218787 8.363291 6 7 8 9 10 6 N 0.000000 7 N 5.203951 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589587 10.927049 13.014382 0.000000 10 C 3.206152 2.955338 4.401938 10.344151 0.000000 11 C 2.479791 4.452506 5.824841 10.010166 1.553489 12 C 3.578272 2.420356 3.594054 10.432287 1.543457 13 C 4.636127 3.281043 4.147213 11.760328 1.526419 14 C 2.980712 5.377087 6.881301 10.012109 2.539391 15 C 1.295247 4.924602 6.456273 8.845377 2.526140 16 C 5.505317 4.074046 4.245519 12.877031 2.557949 17 C 5.434138 3.598494 4.517698 12.113573 2.540576 18 C 1.375802 6.064802 7.816787 6.845028 4.389792 19 C 6.826848 4.960204 4.705557 14.159876 3.846171 20 C 6.768930 4.565593 4.953599 13.457480 3.829727 21 C 6.083340 2.197314 1.321087 12.483855 3.520768 22 C 2.309349 6.452570 7.902791 7.752271 4.739252 23 C 7.345166 5.140498 5.021268 14.397335 4.310281 24 C 2.448499 6.838575 8.750976 5.378753 5.505860 25 C 6.509549 1.320303 1.352110 12.077383 4.057656 26 C 3.734542 7.966530 9.785633 4.820136 6.773417 27 C 2.820550 6.749164 8.844238 4.820512 5.594586 28 C 4.865296 8.865940 10.773561 3.501916 7.877821 29 C 4.202003 7.785705 9.923006 3.501749 6.886166 30 C 5.056047 8.788475 10.840419 2.586257 7.930800 31 C 6.448515 9.941897 12.019445 1.159565 9.250580 32 H 3.318610 4.916900 5.905595 10.905048 2.132823 33 H 3.017993 2.715250 4.196056 9.464807 2.150606 34 H 3.977832 3.295395 3.911182 11.034076 2.194111 35 H 2.727897 5.317446 7.084590 9.207611 2.809715 36 H 4.013347 5.451992 6.765724 10.959748 2.750784 37 H 3.219174 6.383881 7.831073 10.051019 3.485418 38 H 3.790120 2.022814 4.123748 9.716759 1.926986 39 H 5.191697 3.547344 4.890999 11.394917 2.708208 40 H 7.568734 5.763569 5.187623 15.010919 4.704396 41 H 7.498579 5.172827 5.592600 13.845873 4.699421 42 H 6.386834 3.221634 2.148615 13.041037 3.915779 43 H 3.348707 7.281855 8.626940 7.722482 5.747008 44 H 7.239603 2.096558 2.144263 12.325242 4.891237 45 H 4.094909 8.304089 9.957318 5.620079 7.044859 46 H 2.438928 6.065611 8.218482 5.636988 4.838887 47 H 5.828511 9.780615 11.619421 3.483766 8.844218 48 H 4.828559 7.985335 10.187769 3.483556 7.229831 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054124 0.000000 15 C 1.500154 2.876367 3.848210 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838913 4.483977 17 C 3.538415 3.649101 1.392205 3.573095 4.871403 18 C 3.659983 4.400703 5.861057 4.259195 2.213810 19 C 4.436999 4.368968 2.443189 4.850106 5.816286 20 C 4.712471 4.803967 2.431742 4.633044 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376857 22 C 3.901948 4.473668 6.137167 4.769690 2.429281 23 C 5.049913 5.066338 2.783879 5.155925 6.497111 24 C 4.919833 5.544265 6.993919 5.289858 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148101 6.641898 8.275838 6.581898 4.716048 27 C 5.193693 5.855514 7.017858 5.293064 4.109099 28 C 7.334744 7.787277 9.377825 7.640364 5.960095 29 C 6.552063 7.126028 8.283792 6.557421 5.490807 30 C 7.512328 8.003216 9.385707 7.633654 6.287952 31 C 8.884029 9.332734 10.683537 8.931524 7.696379 32 H 1.090418 2.802158 2.632058 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169266 2.625486 34 H 2.715769 1.085482 2.893255 4.193748 3.015111 35 H 2.153199 4.161216 3.517207 1.086993 2.720286 36 H 2.163796 4.222178 2.678756 1.088685 3.432347 37 H 2.157618 4.687470 3.994369 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756159 3.736627 39 H 3.718250 3.897209 2.125164 3.560890 4.885710 40 H 5.153940 5.039862 3.415770 5.640881 6.466004 41 H 5.587627 5.716930 3.413998 5.323683 6.974751 42 H 4.944648 2.859099 3.758276 6.230451 5.516777 43 H 4.933407 5.329755 7.130527 5.814567 3.485204 44 H 6.436099 4.443670 4.779952 7.212145 7.011177 45 H 6.334656 6.773622 8.533645 6.910550 4.843372 46 H 4.539810 5.299960 6.186307 4.506451 3.702073 47 H 8.272116 8.666199 10.353240 8.623421 6.853540 48 H 7.012048 7.590575 8.540715 6.864714 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618886 6.743588 0.000000 19 C 1.380346 2.780320 7.973177 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410764 4.182224 6.836620 4.138280 4.804075 22 C 6.631719 7.218613 1.368576 7.985679 8.492369 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715249 1.466499 9.231318 9.083544 25 C 4.525751 4.135589 7.347424 5.119585 4.766207 26 C 9.090090 9.062553 2.502870 10.451012 10.430052 27 C 8.091887 7.500331 2.474429 9.379240 8.864561 28 C 10.282355 10.051921 3.768526 11.633215 11.429335 29 C 9.407747 8.663026 3.750569 10.676547 10.014251 30 C 10.429464 9.877700 4.258803 11.740390 11.245482 31 C 11.772340 11.092333 5.685475 13.067216 12.447943 32 H 2.762485 3.830822 4.305384 3.980706 4.797045 33 H 4.117811 4.453458 3.631020 5.440120 5.704010 34 H 2.948165 4.200768 4.651180 4.234479 5.202721 35 H 4.557810 3.782432 4.045017 5.573043 4.940568 36 H 3.381301 2.936641 5.318387 4.156250 3.786665 37 H 4.560111 4.568725 4.300800 5.513613 5.517178 38 H 3.949306 2.842514 4.895522 4.994759 4.151075 39 H 3.343298 1.079623 6.517521 3.859900 2.142466 40 H 2.146509 3.859153 8.637943 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353273 4.695452 7.065871 4.017500 5.210532 43 H 7.544065 8.250246 2.210291 8.889707 9.512423 44 H 5.393285 4.648548 8.085353 5.858484 5.160750 45 H 9.206268 9.448609 2.733142 10.574180 10.794250 46 H 7.338349 6.552777 2.660254 8.577072 7.901336 47 H 11.206764 11.074434 4.640916 12.568369 12.452178 48 H 9.750358 8.750799 4.615148 10.960732 10.063763 21 22 23 24 25 21 C 0.000000 22 C 6.794372 0.000000 23 C 4.761450 8.801032 0.000000 24 C 7.896391 2.531834 9.738135 0.000000 25 C 2.087147 7.657192 5.202296 8.122597 0.000000 26 C 8.912020 3.017879 11.033326 1.399100 9.211189 27 C 8.141513 3.764935 9.692200 1.398722 8.031975 28 C 9.995350 4.397608 12.129748 2.417551 10.092080 29 C 9.312505 4.943825 10.918385 2.418300 9.024082 30 C 10.181108 5.202204 12.082116 2.792497 10.010477 31 C 11.436379 6.605427 13.347033 4.219189 11.123796 32 H 4.767354 4.221318 4.829447 5.677519 5.908326 33 H 3.238320 3.780973 6.088320 4.662047 3.880037 34 H 2.642336 4.406311 5.187479 5.937512 4.126717 35 H 6.316096 4.846450 5.701647 4.826108 6.494158 36 H 5.972472 5.788611 4.296707 6.344176 6.424797 37 H 6.863825 4.692748 5.909594 5.329504 7.510079 38 H 3.744422 5.590428 5.040340 5.599564 3.221470 39 H 4.668072 7.182957 3.362987 7.318945 4.213312 40 H 4.589985 8.502918 2.156410 9.959654 5.817696 41 H 5.635160 9.353994 2.137022 9.740795 5.274021 42 H 1.077115 6.822357 4.895906 8.238472 3.143558 43 H 7.510337 1.076282 9.768390 2.937898 8.441035 44 H 3.128021 8.504408 5.727345 8.732609 1.077061 45 H 9.000505 2.719316 11.276708 2.156614 9.517901 46 H 7.565234 4.027255 8.792145 2.139464 7.353747 47 H 10.826306 5.055484 13.115512 3.397027 10.980758 48 H 9.686312 5.882193 11.069609 3.398077 9.185530 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060075 7.492661 8.367448 33 H 5.702863 5.016058 6.812658 6.247263 7.051851 34 H 6.926176 6.456180 8.163850 7.768181 8.539967 35 H 6.178246 4.575600 7.103735 5.757288 6.927363 36 H 7.654004 6.268856 8.694872 7.498364 8.630582 37 H 6.517127 5.458912 7.590500 6.699538 7.673566 38 H 6.893220 5.304889 7.759293 6.383253 7.540510 39 H 8.694847 6.926444 9.576414 7.997114 9.269967 40 H 11.122604 10.213016 12.353193 11.537618 12.547788 41 H 11.112821 9.388770 12.037318 10.458739 11.743653 42 H 9.189133 8.637605 10.351341 9.863681 10.662751 43 H 2.908288 4.307748 4.241276 5.305489 5.281415 44 H 9.824005 8.502542 10.603566 9.386979 10.406284 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370114 3.318769 0.000000 34 H 9.909957 2.561312 1.772637 0.000000 35 H 8.162812 3.051400 4.246002 4.686545 0.000000 36 H 9.899767 2.502486 4.719847 4.512910 1.770738 37 H 8.970893 2.478189 4.894799 4.821658 1.768292 38 H 8.713366 4.021779 2.544921 3.482242 3.454396 39 H 10.416469 4.278495 4.487972 4.651811 3.448745 40 H 13.901053 4.516153 6.118425 4.701617 6.456071 41 H 12.881626 5.766057 6.551630 6.204167 5.486915 42 H 11.964000 4.685927 3.630334 2.540554 6.708132 43 H 6.614329 5.154681 4.596261 5.166204 5.904582 44 H 11.432349 6.842598 4.767222 5.174695 7.102938 45 H 4.570285 6.834525 5.858965 6.894089 6.664579 46 H 4.584599 5.546140 4.578383 5.999183 3.685728 47 H 2.667720 8.937573 7.673754 8.976719 8.131244 48 H 2.667347 8.015248 6.766814 8.330695 5.952917 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935349 4.792707 0.000000 39 H 3.061701 4.609042 2.381089 0.000000 40 H 4.977739 6.181762 5.966490 4.938706 0.000000 41 H 4.436611 6.201639 4.705818 2.493313 4.286128 42 H 6.206958 6.988949 4.556937 5.337559 4.233855 43 H 6.830304 5.665772 6.565513 8.234417 9.341145 44 H 7.102118 8.264603 3.738352 4.569107 6.585324 45 H 7.989547 6.769656 7.381958 9.192502 11.158727 46 H 5.410875 4.803169 4.449746 5.924770 9.460697 47 H 9.690135 8.521496 8.766989 10.624906 13.251721 48 H 7.718270 7.075729 6.508751 7.981342 11.877494 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392872 7.468852 0.000000 44 H 5.468302 4.156283 9.291930 0.000000 45 H 11.550388 9.158342 2.244354 10.207827 0.000000 46 H 8.378446 8.120518 4.776501 7.796949 4.282069 47 H 13.082084 11.137470 4.688857 11.499828 2.448299 48 H 10.402243 10.322511 6.323704 9.440415 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067106315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668944328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000675 -0.000003256 -0.000001978 2 9 0.000000388 -0.000003332 -0.000000909 3 9 0.000000097 0.000000006 -0.000000538 4 8 -0.000000211 0.000001340 0.000000624 5 7 -0.000000677 -0.000001717 0.000003111 6 7 0.000000298 0.000000122 -0.000001422 7 7 -0.000000688 -0.000000207 0.000003845 8 7 -0.000000927 -0.000002325 0.000005180 9 7 -0.000000344 0.000004845 0.000000343 10 6 -0.000000030 -0.000000241 -0.000000002 11 6 0.000000444 -0.000000680 -0.000001846 12 6 -0.000000151 -0.000001814 0.000001301 13 6 -0.000000001 -0.000000239 -0.000000070 14 6 0.000000596 0.000001029 -0.000003113 15 6 0.000000425 -0.000001015 -0.000001722 16 6 0.000000250 -0.000001719 -0.000000526 17 6 -0.000000061 0.000001408 0.000000196 18 6 0.000000341 -0.000000657 -0.000001325 19 6 0.000000361 -0.000001700 -0.000000647 20 6 -0.000000117 0.000001517 -0.000000038 21 6 -0.000000645 -0.000002800 0.000003549 22 6 0.000000510 -0.000002468 -0.000001663 23 6 0.000000050 -0.000000081 -0.000000343 24 6 0.000000186 0.000000499 -0.000000979 25 6 -0.000001172 -0.000000498 0.000005247 26 6 0.000000221 -0.000000190 -0.000000991 27 6 0.000000009 0.000002335 -0.000000635 28 6 0.000000118 0.000000937 -0.000000747 29 6 -0.000000103 0.000003453 -0.000000186 30 6 -0.000000078 0.000002777 -0.000000379 31 6 -0.000000487 0.000003816 0.000000191 32 1 0.000000645 -0.000001814 -0.000002388 33 1 -0.000000220 -0.000001635 0.000001664 34 1 0.000000039 -0.000003153 0.000000773 35 1 0.000000411 0.000002193 -0.000002580 36 1 0.000000609 0.000001338 -0.000003178 37 1 0.000000906 0.000000726 -0.000004415 38 1 -0.000000533 0.000001440 0.000001907 39 1 -0.000000269 0.000002619 0.000000452 40 1 0.000000404 -0.000002923 -0.000001025 41 1 -0.000000241 0.000002765 0.000000222 42 1 -0.000000358 -0.000004174 0.000003021 43 1 0.000000592 -0.000003421 -0.000001689 44 1 -0.000001357 0.000000422 0.000006208 45 1 0.000000399 -0.000001601 -0.000001350 46 1 -0.000000074 0.000002858 -0.000000542 47 1 0.000000127 0.000000365 -0.000000704 48 1 -0.000000354 0.000004851 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000030 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 80 DE= -5.28D-11 DEPred=-4.56D-11 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00187 0.00342 0.00366 0.00572 Eigenvalues --- 0.00801 0.00991 0.01284 0.01454 0.01610 Eigenvalues --- 0.01723 0.01872 0.01951 0.02119 0.02124 Eigenvalues --- 0.02180 0.02188 0.02208 0.02227 0.02236 Eigenvalues --- 0.02241 0.02246 0.02257 0.02284 0.02290 Eigenvalues --- 0.02306 0.02316 0.02321 0.02334 0.02504 Eigenvalues --- 0.02542 0.02619 0.03170 0.03282 0.04054 Eigenvalues --- 0.04939 0.05177 0.05204 0.05302 0.05630 Eigenvalues --- 0.05670 0.05751 0.06021 0.06431 0.06554 Eigenvalues --- 0.07555 0.08214 0.08655 0.09361 0.12438 Eigenvalues --- 0.14465 0.15207 0.15570 0.15935 0.15987 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16027 0.16063 0.16083 0.16523 0.17157 Eigenvalues --- 0.18114 0.19961 0.20967 0.21966 0.22210 Eigenvalues --- 0.22753 0.22831 0.23106 0.23935 0.24117 Eigenvalues --- 0.24307 0.24703 0.24774 0.24982 0.25098 Eigenvalues --- 0.25279 0.25894 0.26601 0.27083 0.27735 Eigenvalues --- 0.28663 0.29490 0.29828 0.30218 0.32023 Eigenvalues --- 0.33210 0.33320 0.34263 0.34734 0.34975 Eigenvalues --- 0.35006 0.35059 0.35332 0.35430 0.35801 Eigenvalues --- 0.35930 0.35943 0.35979 0.36027 0.36071 Eigenvalues --- 0.36151 0.36351 0.36496 0.36546 0.36856 Eigenvalues --- 0.37881 0.41546 0.42127 0.42557 0.43032 Eigenvalues --- 0.43550 0.44989 0.45719 0.46454 0.46829 Eigenvalues --- 0.47131 0.47442 0.47942 0.48198 0.48380 Eigenvalues --- 0.48599 0.49745 0.50134 0.51306 0.53036 Eigenvalues --- 0.53622 0.53767 0.55953 0.57391 0.61533 Eigenvalues --- 0.65481 0.66610 1.28319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.35656598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78620 0.21380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 -0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 -0.00000 0.00000 -0.00000 2.20751 A48 2.04398 0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 -0.00000 0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 -0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 0.00000 -0.00000 0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13051 0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 -0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 -0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 -0.00000 -0.00000 -0.00000 -0.00001 -2.23646 D15 -0.16931 -0.00000 -0.00000 -0.00000 -0.00001 -0.16932 D16 -0.02084 0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00463 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 0.00000 0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 -0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00001 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00001 -0.00000 -0.83164 D35 1.21777 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 -0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 -0.00000 -0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 -0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 -0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 -0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 -0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 -0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 -0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 -0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00024 D89 -3.07005 -0.00000 -0.00001 0.00000 -0.00001 -3.07006 D90 0.07124 -0.00000 -0.00001 0.00000 -0.00001 0.07124 D91 0.07353 -0.00000 -0.00001 0.00000 -0.00001 0.07353 D92 -3.06836 -0.00000 -0.00001 0.00000 -0.00001 -3.06836 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 -0.00000 0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00000 0.00000 3.13458 D112 -0.00411 -0.00000 0.00000 -0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.295834D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564422 2.599775 2 9 0 -3.557542 -0.955210 1.729965 3 9 0 -6.923253 -0.957186 -1.512648 4 8 0 -0.782798 0.323026 -1.210282 5 7 0 -2.190484 1.985941 0.815547 6 7 0 1.565191 -1.041339 0.233704 7 7 0 -1.982646 2.729254 -0.292308 8 7 0 -3.806307 3.454630 0.811007 9 7 0 8.667014 0.761015 -1.745556 10 6 0 -1.503979 -0.181566 -0.113329 11 6 0 -0.863017 -1.542978 0.272747 12 6 0 -1.380923 0.814006 1.059681 13 6 0 -2.968599 -0.394082 -0.487067 14 6 0 -0.774499 -2.470705 -0.935646 15 6 0 0.493438 -1.360959 0.887043 16 6 0 -3.929606 -0.773111 0.443004 17 6 0 -3.407209 -0.213335 -1.795955 18 6 0 2.658351 -0.932577 1.061957 19 6 0 -5.260546 -0.969046 0.133869 20 6 0 -4.733951 -0.399442 -2.159453 21 6 0 -3.286287 2.421619 1.449550 22 6 0 2.399022 -1.179752 2.382811 23 6 0 -5.637143 -0.774505 -1.182861 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976693 3.597028 -0.247136 26 6 0 5.120960 -0.528689 1.253757 27 6 0 4.036992 -0.265476 -0.881526 28 6 0 6.333023 -0.185279 0.687637 29 6 0 5.244358 0.078554 -1.459342 30 6 0 6.401080 0.120833 -0.675773 31 6 0 7.651097 0.474176 -1.265736 32 1 0 -1.516350 -1.984671 1.025791 33 1 0 -0.338594 1.115788 1.145186 34 1 0 -1.705206 0.377036 1.998920 35 1 0 -0.101484 -2.047671 -1.677027 36 1 0 -1.756167 -2.607078 -1.386164 37 1 0 -0.393826 -3.444378 -0.632708 38 1 0 -1.026785 1.259149 -1.300721 39 1 0 -2.679456 0.074539 -2.539654 40 1 0 -5.971757 -1.258729 0.891667 41 1 0 -5.066922 -0.258352 -3.176676 42 1 0 -3.653725 1.967973 2.354741 43 1 0 3.073732 -1.158477 3.221080 44 1 0 -3.098697 4.356362 -1.001183 45 1 0 5.086030 -0.768793 2.306793 46 1 0 3.137245 -0.299765 -1.477169 47 1 0 7.227837 -0.154770 1.291998 48 1 0 5.298218 0.315155 -2.512096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433315 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518671 4.240064 6.279773 0.000000 5 N 4.941219 3.369774 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075653 4.858813 7 N 5.852280 4.488336 6.284001 2.841170 1.350205 8 N 7.008603 4.511436 5.880379 4.799391 2.183564 9 N 9.328493 12.824369 15.686391 9.475088 11.222519 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543392 2.883934 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411432 2.822548 14 C 3.954065 4.140958 6.358525 2.807210 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210159 1.351983 3.580556 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251725 9.921508 4.310582 5.664774 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351534 4.101266 2.349995 4.127286 4.583656 21 C 5.785896 3.399291 5.780871 4.212630 1.338865 22 C 1.710317 5.996439 10.105886 5.029178 5.791501 23 C 7.462297 3.583567 1.340227 4.976946 4.846974 24 C 3.971408 7.626058 11.066769 5.110341 6.666051 25 C 6.972029 4.996917 6.157737 4.057082 2.083992 26 C 4.692396 8.702016 12.365260 6.453779 7.744198 27 C 4.963132 8.060556 11.000171 4.866703 6.835963 28 C 6.063432 9.975095 13.459790 7.382099 8.796631 29 C 6.277313 9.418800 12.211730 6.037252 8.005630 30 C 6.748423 10.301437 13.394041 7.206573 8.917266 31 C 8.171208 11.689780 14.646550 8.435431 10.172211 32 H 2.788453 2.392095 6.060858 3.295996 4.032917 33 H 3.236856 3.872031 7.397232 2.524681 2.072516 34 H 3.184677 2.297469 6.429562 3.339570 2.055344 35 H 4.386799 4.974475 6.910333 2.510427 5.181397 36 H 4.820709 3.960288 5.425580 3.092554 5.111946 37 H 3.909477 4.667685 7.042289 3.831217 5.900321 38 H 5.131443 4.526939 6.302808 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329439 3.892291 40 H 6.938938 2.573578 2.603267 5.817683 4.983143 41 H 8.298886 5.180633 2.589078 4.749571 5.408197 42 H 5.648156 2.990751 5.848338 4.863894 2.123798 43 H 2.442509 6.799893 11.062930 6.058436 6.586799 44 H 7.925259 5.990200 6.566781 4.655632 3.121579 45 H 4.421377 8.664803 12.603432 6.928566 7.922122 46 H 4.892392 7.452213 10.082017 3.978170 6.234235 47 H 6.760356 10.823905 14.448641 8.405948 9.670285 48 H 7.097906 9.901181 12.328102 6.218805 8.363336 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589587 10.927083 13.014426 0.000000 10 C 3.206158 2.955339 4.401935 10.344163 0.000000 11 C 2.479791 4.452507 5.824840 10.010166 1.553489 12 C 3.578286 2.420356 3.594053 10.432315 1.543457 13 C 4.636130 3.281046 4.147208 11.760337 1.526419 14 C 2.980708 5.377088 6.881297 10.012100 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245518 12.877041 2.557949 17 C 5.434139 3.598494 4.517687 12.113577 2.540576 18 C 1.375802 6.064808 7.816800 6.845028 4.389795 19 C 6.826850 4.960210 4.705554 14.159883 3.846171 20 C 6.768931 4.565594 4.953587 13.457482 3.829727 21 C 6.083354 2.197314 1.321087 12.483898 3.520765 22 C 2.309349 6.452566 7.902795 7.752271 4.739251 23 C 7.345167 5.140502 5.021260 14.397339 4.310281 24 C 2.448499 6.838590 8.750998 5.378753 5.505866 25 C 6.509560 1.320303 1.352110 12.077423 4.057655 26 C 3.734543 7.966538 9.785650 4.820136 6.773421 27 C 2.820550 6.749195 8.844275 4.820511 5.594598 28 C 4.865297 8.865955 10.773586 3.501916 7.877827 29 C 4.202004 7.785741 9.923049 3.501749 6.886179 30 C 5.056048 8.788503 10.840455 2.586257 7.930810 31 C 6.448516 9.941928 12.019486 1.159565 9.250592 32 H 3.318610 4.916901 5.905594 10.905047 2.132824 33 H 3.018011 2.715248 4.196057 9.464841 2.150607 34 H 3.977848 3.295395 3.911182 11.034105 2.194111 35 H 2.727894 5.317446 7.084585 9.207604 2.809714 36 H 4.013344 5.451996 6.765718 10.959740 2.750785 37 H 3.219164 6.383883 7.831070 10.050999 3.485418 38 H 3.790125 2.022814 4.123745 9.716777 1.926986 39 H 5.191698 3.547340 4.890986 11.394920 2.708208 40 H 7.568736 5.763576 5.187624 15.010927 4.704396 41 H 7.498579 5.172826 5.592585 13.845873 4.699421 42 H 6.386849 3.221634 2.148615 13.041081 3.915775 43 H 3.348707 7.281849 8.626943 7.722481 5.747006 44 H 7.239612 2.096558 2.144263 12.325282 4.891237 45 H 4.094910 8.304086 9.957325 5.620079 7.044859 46 H 2.438928 6.065652 8.218524 5.636988 4.838904 47 H 5.828511 9.780625 11.619442 3.483766 8.844222 48 H 4.828559 7.985382 10.187821 3.483556 7.229848 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054121 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065129 1.390048 3.838906 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400715 5.861059 4.259192 2.213810 19 C 4.436997 4.368968 2.443189 4.850099 5.816288 20 C 4.712472 4.803964 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432140 5.994420 5.376861 22 C 3.901948 4.473670 6.137168 4.769691 2.429281 23 C 5.049914 5.066337 2.783879 5.155921 6.497112 24 C 4.919833 5.544283 6.993924 5.289852 3.574053 25 C 5.581896 3.464025 3.998324 6.491617 6.157094 26 C 6.148101 6.641911 8.275841 6.581896 4.716048 27 C 5.193693 5.855542 7.017866 5.293054 4.109099 28 C 7.334744 7.787294 9.377830 7.640359 5.960096 29 C 6.552063 7.126059 8.283801 6.557410 5.490807 30 C 7.512328 8.003241 9.385714 7.633646 6.287952 31 C 8.884029 9.332761 10.683544 8.931515 7.696380 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161218 3.517202 1.086993 2.720287 36 H 2.163796 4.222178 2.678753 1.088685 3.432347 37 H 2.157618 4.687471 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756161 3.736624 39 H 3.718253 3.897206 2.125164 3.560894 4.885710 40 H 5.153938 5.039863 3.415770 5.640873 6.466005 41 H 5.587629 5.716928 3.413998 5.323684 6.974751 42 H 4.944646 2.859099 3.758268 6.230445 5.516782 43 H 4.933407 5.329755 7.130528 5.814568 3.485204 44 H 6.436099 4.443669 4.779954 7.212145 7.011176 45 H 6.334656 6.773627 8.533645 6.910551 4.843372 46 H 4.539811 5.299994 6.186317 4.506437 3.702073 47 H 8.272116 8.666213 10.353243 8.623418 6.853540 48 H 7.012048 7.590611 8.540727 6.864700 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743589 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410762 4.182213 6.836635 4.138276 4.804063 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715251 1.466499 9.231322 9.083545 25 C 4.525755 4.135583 7.347433 5.119589 4.766202 26 C 9.090094 9.062553 2.502870 10.451016 10.430051 27 C 8.091895 7.500336 2.474430 9.379246 8.864564 28 C 10.282361 10.051922 3.768526 11.633219 11.429335 29 C 9.407756 8.663032 3.750569 10.676554 10.014254 30 C 10.429472 9.877703 4.258803 11.740396 11.245484 31 C 11.772349 11.092336 5.685475 13.067223 12.447945 32 H 2.762486 3.830827 4.305384 3.980707 4.797050 33 H 4.117811 4.453456 3.631033 5.440120 5.704009 34 H 2.948164 4.200765 4.651195 4.234477 5.202718 35 H 4.557802 3.782427 4.045017 5.573033 4.940561 36 H 3.381292 2.936644 5.318385 4.156240 3.786665 37 H 4.560106 4.568727 4.300793 5.513608 5.517179 38 H 3.949308 2.842513 4.895523 4.994761 4.151075 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402921 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353265 4.695439 7.065889 4.017490 5.210517 43 H 7.544068 8.250245 2.210291 8.889711 9.512423 44 H 5.393290 4.648545 8.085359 5.858490 5.160747 45 H 9.206271 9.448607 2.733142 10.574183 10.794248 46 H 7.338359 6.552784 2.660254 8.577079 7.901340 47 H 11.206769 11.074434 4.640916 12.568374 12.452178 48 H 9.750368 8.750807 4.615148 10.960739 10.063767 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761441 8.801034 0.000000 24 C 7.896415 2.531834 9.738138 0.000000 25 C 2.087146 7.657190 5.202296 8.122615 0.000000 26 C 8.912039 3.017879 11.033328 1.399100 9.211200 27 C 8.141549 3.764935 9.692204 1.398722 8.032009 28 C 9.995376 4.397608 12.129750 2.417551 10.092099 29 C 9.312546 4.943825 10.918389 2.418300 9.024122 30 C 10.181144 5.202204 12.082119 2.792497 10.010509 31 C 11.436418 6.605427 13.347037 4.219188 11.123833 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780973 6.088320 4.662069 3.880036 34 H 2.642336 4.406319 5.187476 5.937532 4.126717 35 H 6.316091 4.846452 5.701638 4.826104 6.494155 36 H 5.972465 5.788612 4.296701 6.344172 6.424797 37 H 6.863822 4.692749 5.909591 5.329492 7.510078 38 H 3.744419 5.590420 5.040341 5.599570 3.221468 39 H 4.668060 7.182955 3.362987 7.318945 4.213303 40 H 4.589983 8.502922 2.156410 9.959659 5.817703 41 H 5.635147 9.353993 2.137023 9.740795 5.274014 42 H 1.077115 6.822368 4.895892 8.238499 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441031 44 H 3.128021 8.504404 5.727347 8.732625 1.077061 45 H 9.000515 2.719316 11.276709 2.156614 9.517901 46 H 7.565274 4.027256 8.792149 2.139464 7.353789 47 H 10.826329 5.055483 13.115514 3.397027 10.980772 48 H 9.686359 5.882193 11.069614 3.398077 9.185580 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702878 5.016095 6.812679 6.247301 7.051882 34 H 6.926193 6.456209 8.163870 7.768211 8.539994 35 H 6.178246 4.575591 7.103733 5.757278 6.927356 36 H 7.654003 6.268848 8.694869 7.498355 8.630576 37 H 6.517121 5.458890 7.590490 6.699515 7.673548 38 H 6.893221 5.304909 7.759299 6.383275 7.540525 39 H 8.694845 6.926447 9.576413 7.997119 9.269969 40 H 11.122609 10.213023 12.353199 11.537626 12.547795 41 H 11.112819 9.388771 12.037317 10.458740 11.743653 42 H 9.189156 8.637642 10.351370 9.863722 10.662788 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824014 8.502575 10.603583 9.387019 10.406314 45 H 1.080627 3.393992 2.125358 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370147 3.318766 0.000000 34 H 9.909985 2.561310 1.772637 0.000000 35 H 8.162805 3.051400 4.246008 4.686546 0.000000 36 H 9.899759 2.502485 4.719849 4.512907 1.770738 37 H 8.970874 2.478190 4.894801 4.821659 1.768292 38 H 8.713383 4.021779 2.544921 3.482242 3.454396 39 H 10.416472 4.278500 4.487970 4.651808 3.448744 40 H 13.901061 4.516153 6.118425 4.701616 6.456061 41 H 12.881626 5.766062 6.551629 6.204164 5.486910 42 H 11.964041 4.685923 3.630336 2.540554 6.708127 43 H 6.614329 5.154682 4.596258 5.166210 5.904585 44 H 11.432385 6.842598 4.767221 5.174695 7.102936 45 H 4.570285 6.834526 5.858969 6.894098 6.664582 46 H 4.584599 5.546139 4.578426 5.999215 3.685714 47 H 2.667719 8.937572 7.673770 8.976737 8.131244 48 H 2.667347 8.015246 6.766858 8.330728 5.952904 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935355 4.792708 0.000000 39 H 3.061711 4.609048 2.381087 0.000000 40 H 4.977726 6.181755 5.966492 4.938706 0.000000 41 H 4.436614 6.201642 4.705818 2.493313 4.286128 42 H 6.206947 6.988944 4.556934 5.337546 4.233847 43 H 6.830305 5.665774 6.565505 8.234413 9.341151 44 H 7.102120 8.264602 3.738351 4.569099 6.585332 45 H 7.989548 6.769656 7.381952 9.192498 11.158731 46 H 5.410865 4.803142 4.449775 5.924777 9.460704 47 H 9.690133 8.521488 8.766992 10.624904 13.251727 48 H 7.718258 7.075702 6.508780 7.981349 11.877502 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392871 7.468863 0.000000 44 H 5.468297 4.156283 9.291924 0.000000 45 H 11.550386 9.158357 2.244352 10.207824 0.000000 46 H 8.378448 8.120557 4.776502 7.796990 4.282069 47 H 13.082082 11.137497 4.688856 11.499839 2.448299 48 H 10.402245 10.322558 6.323704 9.440466 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4062418944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664256928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3105. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2589 2161. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3105. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2402 758. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000648 -0.000003266 -0.000002023 2 9 0.000000408 -0.000003333 -0.000000739 3 9 0.000000193 0.000000013 -0.000000485 4 8 -0.000000199 0.000001340 0.000000688 5 7 -0.000000292 -0.000001771 0.000002838 6 7 0.000000333 0.000000176 -0.000001399 7 7 -0.000000944 -0.000000182 0.000003928 8 7 -0.000000958 -0.000002084 0.000004950 9 7 -0.000000401 0.000004831 0.000000367 10 6 0.000000100 -0.000000283 -0.000000021 11 6 0.000000438 -0.000000578 -0.000001837 12 6 -0.000000185 -0.000001807 0.000001335 13 6 0.000000109 -0.000000175 -0.000000174 14 6 0.000000621 0.000001007 -0.000003092 15 6 0.000000437 -0.000001106 -0.000001722 16 6 0.000000128 -0.000001785 -0.000000500 17 6 -0.000000228 0.000001394 0.000000049 18 6 0.000000315 -0.000000667 -0.000001390 19 6 0.000000238 -0.000001701 -0.000000708 20 6 -0.000000110 0.000001490 0.000000098 21 6 -0.000000707 -0.000002814 0.000003721 22 6 0.000000550 -0.000002478 -0.000001677 23 6 0.000000064 -0.000000028 -0.000000520 24 6 0.000000181 0.000000508 -0.000000966 25 6 -0.000001088 -0.000000576 0.000005284 26 6 0.000000222 -0.000000213 -0.000001041 27 6 -0.000000072 0.000002323 -0.000000537 28 6 0.000000096 0.000000889 -0.000000613 29 6 -0.000000267 0.000003456 -0.000000295 30 6 -0.000000125 0.000002727 -0.000000205 31 6 -0.000000178 0.000003920 0.000000041 32 1 0.000000627 -0.000001801 -0.000002383 33 1 -0.000000268 -0.000001621 0.000001650 34 1 0.000000043 -0.000003193 0.000000822 35 1 0.000000428 0.000002204 -0.000002594 36 1 0.000000593 0.000001341 -0.000003184 37 1 0.000000908 0.000000725 -0.000004415 38 1 -0.000000511 0.000001432 0.000001911 39 1 -0.000000287 0.000002585 0.000000486 40 1 0.000000404 -0.000002917 -0.000001013 41 1 -0.000000217 0.000002755 0.000000264 42 1 -0.000000393 -0.000004246 0.000003141 43 1 0.000000590 -0.000003408 -0.000001687 44 1 -0.000001371 0.000000405 0.000006229 45 1 0.000000402 -0.000001609 -0.000001363 46 1 -0.000000071 0.000002873 -0.000000546 47 1 0.000000130 0.000000359 -0.000000735 48 1 -0.000000336 0.000004888 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000033 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 81 DE= 4.05D-11 DEPred=-5.30D-12 R=-7.64D+00 Trust test=-7.64D+00 RLast= 3.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00092 0.00221 0.00329 0.00366 0.00609 Eigenvalues --- 0.00817 0.00990 0.01261 0.01467 0.01609 Eigenvalues --- 0.01723 0.01872 0.01945 0.02119 0.02124 Eigenvalues --- 0.02180 0.02189 0.02208 0.02227 0.02235 Eigenvalues --- 0.02239 0.02244 0.02257 0.02284 0.02294 Eigenvalues --- 0.02302 0.02316 0.02319 0.02334 0.02502 Eigenvalues --- 0.02542 0.02615 0.03165 0.03288 0.04036 Eigenvalues --- 0.04940 0.05117 0.05171 0.05352 0.05619 Eigenvalues --- 0.05672 0.05748 0.06035 0.06436 0.06553 Eigenvalues --- 0.07523 0.08190 0.08610 0.09364 0.12410 Eigenvalues --- 0.14663 0.15235 0.15508 0.15952 0.15987 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16012 Eigenvalues --- 0.16028 0.16054 0.16081 0.16523 0.17206 Eigenvalues --- 0.18066 0.19900 0.20311 0.21887 0.22176 Eigenvalues --- 0.22682 0.22831 0.23102 0.23985 0.24097 Eigenvalues --- 0.24256 0.24473 0.24766 0.24981 0.25075 Eigenvalues --- 0.25268 0.25875 0.26732 0.27025 0.27712 Eigenvalues --- 0.28607 0.29480 0.29911 0.30138 0.32060 Eigenvalues --- 0.33108 0.33272 0.34221 0.34684 0.34975 Eigenvalues --- 0.35008 0.35041 0.35334 0.35440 0.35825 Eigenvalues --- 0.35931 0.35944 0.35973 0.36028 0.36059 Eigenvalues --- 0.36148 0.36324 0.36484 0.36567 0.36866 Eigenvalues --- 0.37558 0.41507 0.42102 0.42532 0.43021 Eigenvalues --- 0.43547 0.44969 0.45453 0.46370 0.46872 Eigenvalues --- 0.47125 0.47423 0.47953 0.48208 0.48391 Eigenvalues --- 0.48603 0.49285 0.50104 0.51575 0.52669 Eigenvalues --- 0.53552 0.53622 0.55741 0.57364 0.61502 Eigenvalues --- 0.65492 0.66319 1.28497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.37743233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.19553625D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00001 0.00001 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21777 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00001 0.00001 -3.04000 D49 0.10127 0.00000 0.00000 0.00001 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00001 0.00001 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00001 0.00001 -0.93770 D53 2.20358 -0.00000 0.00000 0.00001 0.00001 2.20358 D54 1.12644 -0.00000 0.00000 0.00001 0.00001 1.12645 D55 -0.97295 -0.00000 0.00000 0.00001 0.00001 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00001 0.00001 -3.06701 D57 -1.04233 0.00000 0.00000 0.00001 0.00001 -1.04232 D58 3.14146 0.00000 0.00000 0.00001 0.00001 3.14147 D59 1.04740 0.00000 0.00000 0.00001 0.00001 1.04741 D60 -3.11335 0.00000 0.00000 0.00001 0.00001 -3.11334 D61 1.07044 0.00000 0.00000 0.00001 0.00001 1.07045 D62 -1.02362 0.00000 0.00000 0.00001 0.00001 -1.02361 D63 1.84482 0.00000 0.00000 0.00002 0.00002 1.84484 D64 -1.29075 0.00000 0.00000 0.00002 0.00002 -1.29072 D65 -2.27493 0.00000 0.00000 0.00002 0.00002 -2.27491 D66 0.87269 0.00000 0.00000 0.00002 0.00002 0.87272 D67 -0.18639 0.00000 0.00000 0.00002 0.00002 -0.18637 D68 2.96123 0.00000 0.00000 0.00002 0.00002 2.96126 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00005 0.00005 -3.07001 D90 0.07124 0.00000 0.00000 0.00005 0.00005 0.07129 D91 0.07353 0.00000 0.00000 0.00005 0.00005 0.07358 D92 -3.06836 0.00000 0.00000 0.00005 0.00005 -3.06831 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-9.418122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564456 2.599779 2 9 0 -3.557540 -0.955175 1.729976 3 9 0 -6.923258 -0.957174 -1.512629 4 8 0 -0.782793 0.322996 -1.210295 5 7 0 -2.190459 1.985944 0.815523 6 7 0 1.565184 -1.041348 0.233711 7 7 0 -1.982625 2.729241 -0.292344 8 7 0 -3.806270 3.454646 0.810978 9 7 0 8.666986 0.761085 -1.745545 10 6 0 -1.503974 -0.181579 -0.113335 11 6 0 -0.863023 -1.542991 0.272754 12 6 0 -1.380906 0.814004 1.059665 13 6 0 -2.968597 -0.394087 -0.487066 14 6 0 -0.774510 -2.470731 -0.935630 15 6 0 0.493433 -1.360977 0.887050 16 6 0 -3.929606 -0.773093 0.443014 17 6 0 -3.407209 -0.213359 -1.795956 18 6 0 2.658345 -0.932592 1.061963 19 6 0 -5.260549 -0.969021 0.133884 20 6 0 -4.733953 -0.399460 -2.159448 21 6 0 -3.286253 2.421638 1.449530 22 6 0 2.399020 -1.179781 2.382814 23 6 0 -5.637147 -0.774498 -1.182849 24 6 0 3.955745 -0.572925 0.480575 25 6 0 -2.976664 3.597024 -0.247173 26 6 0 5.120963 -0.528750 1.253748 27 6 0 4.036966 -0.265401 -0.881503 28 6 0 6.333021 -0.185322 0.687629 29 6 0 5.244326 0.078648 -1.459318 30 6 0 6.401061 0.120868 -0.675764 31 6 0 7.651073 0.474231 -1.265726 32 1 0 -1.516359 -1.984673 1.025802 33 1 0 -0.338574 1.115779 1.145160 34 1 0 -1.705187 0.377047 1.998910 35 1 0 -0.101487 -2.047711 -1.677012 36 1 0 -1.756177 -2.607097 -1.386151 37 1 0 -0.393849 -3.444405 -0.632682 38 1 0 -1.026776 1.259119 -1.300745 39 1 0 -2.679454 0.074495 -2.539662 40 1 0 -5.971761 -1.258685 0.891687 41 1 0 -5.066924 -0.258385 -3.176674 42 1 0 -3.653688 1.968005 2.354728 43 1 0 3.073732 -1.158509 3.221083 44 1 0 -3.098668 4.356349 -1.001229 45 1 0 5.086046 -0.768918 2.306770 46 1 0 3.137208 -0.299645 -1.477134 47 1 0 7.227845 -0.154860 1.291978 48 1 0 5.298173 0.315309 -2.512059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518685 4.240063 6.279773 0.000000 5 N 4.941240 3.369765 6.040002 2.975039 0.000000 6 N 2.557699 5.337466 8.666628 3.075644 4.858791 7 N 5.852304 4.488324 6.283997 2.841170 1.350205 8 N 7.008623 4.511423 5.880384 4.799395 2.183564 9 N 9.328493 12.824345 15.686376 9.475059 11.222453 10 C 3.786675 2.865899 5.650505 1.406421 2.456052 11 C 2.829618 3.119206 6.344858 2.384907 3.809208 12 C 3.543412 2.883930 6.361717 2.398238 1.445137 13 C 4.970098 2.361557 4.124099 2.411432 2.822549 14 C 3.954056 4.140969 6.358528 2.807208 4.993335 15 C 1.743271 4.157594 7.805692 2.977142 4.290719 16 C 5.210164 1.351983 3.580555 3.719849 3.282633 17 C 6.197014 3.606257 3.605016 2.741939 3.624532 18 C 2.533473 6.251719 9.921505 4.310579 5.664758 19 C 6.520913 2.334082 2.340032 4.850404 4.315310 20 C 7.351537 4.101266 2.349995 4.127287 4.583663 21 C 5.785913 3.399281 5.780879 4.212633 1.338865 22 C 1.710317 5.996438 10.105885 5.029186 5.791505 23 C 7.462299 3.583567 1.340227 4.976946 4.846977 24 C 3.971408 7.626046 11.066762 5.110329 6.666020 25 C 6.972052 4.996904 6.157736 4.057084 2.083992 26 C 4.692397 8.702014 12.365260 6.453783 7.744199 27 C 4.963130 8.060529 11.000154 4.866661 6.835881 28 C 6.063433 9.975088 13.459786 7.382095 8.796617 29 C 6.277311 9.418771 12.211711 6.037209 8.005542 30 C 6.748423 10.301417 13.394029 7.206549 8.917211 31 C 8.171207 11.689758 14.646536 8.435404 10.172149 32 H 2.788451 2.392101 6.060853 3.295995 4.032918 33 H 3.236883 3.872028 7.397233 2.524680 2.072517 34 H 3.184692 2.297467 6.429566 3.339570 2.055345 35 H 4.386788 4.974485 6.910344 2.510429 5.181399 36 H 4.820703 3.960304 5.425585 3.092547 5.111946 37 H 3.909461 4.667693 7.042287 3.831217 5.900321 38 H 5.131463 4.526935 6.302806 0.971615 2.522107 39 H 6.390509 4.478958 4.486537 2.329440 3.892302 40 H 6.938941 2.573578 2.603266 5.817683 4.983138 41 H 8.298888 5.180633 2.589079 4.749571 5.408206 42 H 5.648169 2.990742 5.848352 4.863896 2.123798 43 H 2.442510 6.799892 11.062929 6.058445 6.586806 44 H 7.925283 5.990186 6.566776 4.655634 3.121579 45 H 4.421379 8.664812 12.603438 6.928586 7.922159 46 H 4.892387 7.452176 10.081993 3.978102 6.234117 47 H 6.760358 10.823904 14.448642 8.405953 9.670290 48 H 7.097904 9.901144 12.328076 6.218746 8.363219 6 7 8 9 10 6 N 0.000000 7 N 5.203943 0.000000 8 N 7.028493 2.251491 0.000000 9 N 7.589586 10.927014 13.014346 0.000000 10 C 3.206147 2.955338 4.401937 10.344136 0.000000 11 C 2.479790 4.452506 5.824840 10.010163 1.553489 12 C 3.578265 2.420356 3.594054 10.432264 1.543457 13 C 4.636123 3.281042 4.147211 11.760314 1.526419 14 C 2.980715 5.377087 6.881300 10.012115 2.539391 15 C 1.295247 4.924603 6.456272 8.845376 2.526140 16 C 5.505315 4.074044 4.245514 12.877019 2.557949 17 C 5.434133 3.598497 4.517700 12.113557 2.540576 18 C 1.375802 6.064798 7.816783 6.845028 4.389789 19 C 6.826846 4.960202 4.705551 14.159864 3.846171 20 C 6.768926 4.565595 4.953600 13.457464 3.829727 21 C 6.083332 2.197314 1.321087 12.483824 3.520767 22 C 2.309349 6.452576 7.902798 7.752271 4.739255 23 C 7.345163 5.140498 5.021266 14.397321 4.310282 24 C 2.448498 6.838563 8.750964 5.378753 5.505853 25 C 6.509541 1.320303 1.352110 12.077344 4.057655 26 C 3.734541 7.966547 9.785652 4.820136 6.773422 27 C 2.820549 6.749108 8.844184 4.820511 5.594562 28 C 4.865295 8.865946 10.773570 3.501916 7.877821 29 C 4.202003 7.785647 9.922948 3.501749 6.886142 30 C 5.056046 8.788448 10.840391 2.586257 7.930788 31 C 6.448514 9.941865 12.019413 1.159565 9.250567 32 H 3.318611 4.916899 5.905593 10.905048 2.132823 33 H 3.017984 2.715250 4.196057 9.464782 2.150606 34 H 3.977825 3.295395 3.911182 11.034056 2.194112 35 H 2.727897 5.317448 7.084591 9.207614 2.809716 36 H 4.013348 5.451991 6.765721 10.959751 2.750783 37 H 3.219182 6.383882 7.831071 10.051037 3.485418 38 H 3.790114 2.022815 4.123748 9.716733 1.926986 39 H 5.191691 3.547349 4.891004 11.394899 2.708208 40 H 7.568732 5.763566 5.187615 15.010908 4.704396 41 H 7.498574 5.172830 5.592603 13.845856 4.699421 42 H 6.386826 3.221634 2.148615 13.041008 3.915778 43 H 3.348707 7.281862 8.626948 7.722482 5.747011 44 H 7.239595 2.096557 2.144263 12.325200 4.891237 45 H 4.094906 8.304133 9.957368 5.620080 7.044874 46 H 2.438928 6.065523 8.218396 5.636988 4.838849 47 H 5.828509 9.780638 11.619449 3.483766 8.844224 48 H 4.828559 7.985251 10.187684 3.483556 7.229799 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054124 0.000000 15 C 1.500154 2.876367 3.848210 2.482215 0.000000 16 C 3.166333 3.065128 1.390048 3.838914 4.483977 17 C 3.538413 3.649103 1.392205 3.573093 4.871402 18 C 3.659982 4.400700 5.861054 4.259195 2.213810 19 C 4.436999 4.368968 2.443189 4.850106 5.816287 20 C 4.712470 4.803968 2.431742 4.633042 6.126273 21 C 4.793238 2.523257 3.432145 5.994423 5.376856 22 C 3.901949 4.473673 6.137169 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155924 6.497110 24 C 4.919832 5.544255 6.993914 5.289860 3.574053 25 C 5.581896 3.464025 3.998323 6.491618 6.157094 26 C 6.148099 6.641909 8.275841 6.581889 4.716047 27 C 5.193692 5.855475 7.017838 5.293081 4.109098 28 C 7.334742 7.787281 9.377825 7.640358 5.960094 29 C 6.552061 7.125990 8.283771 6.557437 5.490806 30 C 7.512326 8.003197 9.385696 7.633659 6.287951 31 C 8.884027 9.332713 10.683523 8.931529 7.696378 32 H 1.090418 2.802158 2.632058 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169266 2.625486 34 H 2.715769 1.085482 2.893256 4.193748 3.015110 35 H 2.153199 4.161217 3.517209 1.086993 2.720284 36 H 2.163796 4.222177 2.678755 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727183 38 H 3.217847 2.427977 2.676908 3.756159 3.736628 39 H 3.718248 3.897211 2.125164 3.560885 4.885708 40 H 5.153941 5.039862 3.415770 5.640883 6.466005 41 H 5.587625 5.716932 3.413997 5.323680 6.974749 42 H 4.944646 2.859099 3.758275 6.230449 5.516776 43 H 4.933408 5.329760 7.130530 5.814564 3.485205 44 H 6.436099 4.443669 4.779951 7.212145 7.011177 45 H 6.334653 6.773654 8.533657 6.910531 4.843370 46 H 4.539809 5.299898 6.186276 4.506482 3.702071 47 H 8.272114 8.666214 10.353244 8.623409 6.853539 48 H 7.012047 7.590521 8.540687 6.864738 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618885 6.743585 0.000000 19 C 1.380346 2.780320 7.973176 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410760 4.182226 6.836616 4.138277 4.804076 22 C 6.631722 7.218614 1.368576 7.985681 8.492370 23 C 2.357779 2.379790 8.595310 1.383275 1.382085 24 C 7.887981 7.715243 1.466499 9.231314 9.083538 25 C 4.525747 4.135591 7.347421 5.119581 4.766209 26 C 9.090094 9.062554 2.502870 10.451015 10.430052 27 C 8.091870 7.500311 2.474429 9.379225 8.864543 28 C 10.282356 10.051919 3.768525 11.633215 11.429332 29 C 9.407729 8.663005 3.750569 10.676530 10.014231 30 C 10.429455 9.877687 4.258802 11.740381 11.245470 31 C 11.772329 11.092318 5.685474 13.067205 12.447929 32 H 2.762486 3.830820 4.305385 3.980706 4.797043 33 H 4.117810 4.453458 3.631015 5.440120 5.704011 34 H 2.948165 4.200770 4.651176 4.234480 5.202723 35 H 4.557813 3.782432 4.045015 5.573045 4.940568 36 H 3.381303 2.936636 5.318387 4.156251 3.786661 37 H 4.560111 4.568721 4.300804 5.513612 5.517174 38 H 3.949305 2.842514 4.895519 4.994758 4.151074 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637943 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353268 4.695453 7.065867 4.017496 5.210533 43 H 7.544069 8.250248 2.210291 8.889710 9.512425 44 H 5.393281 4.648550 8.085349 5.858479 5.160751 45 H 9.206280 9.448618 2.733142 10.574190 10.794257 46 H 7.338323 6.552746 2.660252 8.577048 7.901309 47 H 11.206769 11.074436 4.640916 12.568374 12.452180 48 H 9.750333 8.750770 4.615147 10.960708 10.063736 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761449 8.801033 0.000000 24 C 7.896380 2.531834 9.738130 0.000000 25 C 2.087146 7.657198 5.202294 8.122585 0.000000 26 C 8.912037 3.017881 11.033328 1.399100 9.211207 27 C 8.141463 3.764933 9.692184 1.398722 8.031918 28 C 9.995358 4.397609 12.129746 2.417550 10.092088 29 C 9.312453 4.943824 10.918368 2.418300 9.024020 30 C 10.181084 5.202203 12.082105 2.792497 10.010449 31 C 11.436350 6.605426 13.347021 4.219188 11.123762 32 H 4.767352 4.221319 4.829446 5.677520 5.908325 33 H 3.238321 3.780979 6.088321 4.662035 3.880037 34 H 2.642336 4.406315 5.187480 5.937503 4.126717 35 H 6.316096 4.846445 5.701649 4.826107 6.494160 36 H 5.972470 5.788609 4.296705 6.344177 6.424794 37 H 6.863823 4.692745 5.909590 5.329513 7.510079 38 H 3.744423 5.590432 5.040339 5.599554 3.221471 39 H 4.668076 7.182958 3.362986 7.318938 4.213318 40 H 4.589980 8.502921 2.156410 9.959651 5.817691 41 H 5.635163 9.353994 2.137023 9.740788 5.274025 42 H 1.077115 6.822362 4.895905 8.238462 3.143558 43 H 7.510344 1.076282 9.768393 2.937898 8.441042 44 H 3.128021 8.504415 5.727343 8.732596 1.077061 45 H 9.000550 2.719319 11.276716 2.156613 9.517950 46 H 7.565156 4.027252 8.792121 2.139464 7.353656 47 H 10.826331 5.055486 13.115515 3.397027 10.980785 48 H 9.686237 5.882191 11.069585 3.398077 9.185439 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381130 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118262 8.060075 7.492662 8.367448 33 H 5.702877 5.016011 6.812663 6.247217 7.051829 34 H 6.926186 6.456147 8.163854 7.768147 8.539951 35 H 6.178234 4.575615 7.103725 5.757301 6.927364 36 H 7.653996 6.268868 8.694866 7.498375 8.630584 37 H 6.517117 5.458947 7.590496 6.699571 7.673581 38 H 6.893229 5.304847 7.759295 6.383211 7.540490 39 H 8.694847 6.926422 9.576410 7.997090 9.269953 40 H 11.122608 10.213003 12.353194 11.537604 12.547781 41 H 11.112820 9.388752 12.037314 10.458718 11.743640 42 H 9.189148 8.637560 10.351348 9.863634 10.662729 43 H 2.908291 4.307746 4.241279 5.305487 5.281415 44 H 9.824025 8.502481 10.603575 9.386913 10.406253 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370090 3.318769 0.000000 34 H 9.909939 2.561312 1.772637 0.000000 35 H 8.162814 3.051400 4.246002 4.686545 0.000000 36 H 9.899769 2.502487 4.719846 4.512910 1.770738 37 H 8.970910 2.478188 4.894799 4.821657 1.768292 38 H 8.713342 4.021779 2.544921 3.482243 3.454397 39 H 10.416453 4.278492 4.487973 4.651813 3.448745 40 H 13.901044 4.516154 6.118425 4.701618 6.456074 41 H 12.881610 5.766054 6.551631 6.204169 5.486915 42 H 11.963974 4.685924 3.630334 2.540553 6.708132 43 H 6.614329 5.154682 4.596268 5.166208 5.904577 44 H 11.432311 6.842596 4.767222 5.174695 7.102941 45 H 4.570285 6.834522 5.859003 6.894118 6.664557 46 H 4.584599 5.546142 4.578309 5.999131 3.685760 47 H 2.667719 8.937571 7.673772 8.976733 8.131229 48 H 2.667347 8.015250 6.766751 8.330648 5.952940 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935347 4.792708 0.000000 39 H 3.061693 4.609038 2.381091 0.000000 40 H 4.977742 6.181761 5.966488 4.938706 0.000000 41 H 4.436605 6.201633 4.705818 2.493312 4.286128 42 H 6.206955 6.988945 4.556937 5.337562 4.233849 43 H 6.830303 5.665769 6.565518 8.234418 9.341149 44 H 7.102115 8.264602 3.738353 4.569113 6.585318 45 H 7.989530 6.769627 7.381984 9.192510 11.158737 46 H 5.410899 4.803226 4.449676 5.924737 9.460676 47 H 9.690124 8.521481 8.767002 10.624907 13.251727 48 H 7.718289 7.075777 6.508690 7.981309 11.877473 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392873 7.468858 0.000000 44 H 5.468306 4.156283 9.291938 0.000000 45 H 11.550394 9.158384 2.244361 10.207878 0.000000 46 H 8.378420 8.120448 4.776496 7.796853 4.282069 47 H 13.082084 11.137494 4.688861 11.499856 2.448300 48 H 10.402215 10.322444 6.323701 9.440316 4.943850 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900738 0.0620333 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4072982876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3674820828 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000003 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000644 -0.000003275 -0.000001915 2 9 0.000000353 -0.000003334 -0.000000986 3 9 0.000000012 0.000000005 -0.000000588 4 8 -0.000000235 0.000001398 0.000000574 5 7 -0.000000983 -0.000001821 0.000003371 6 7 0.000000236 0.000000109 -0.000001319 7 7 -0.000000500 -0.000000251 0.000003890 8 7 -0.000000858 -0.000002476 0.000005320 9 7 -0.000000525 0.000004785 0.000000428 10 6 -0.000000139 -0.000000282 0.000000086 11 6 0.000000383 -0.000000672 -0.000001829 12 6 -0.000000115 -0.000001816 0.000001324 13 6 -0.000000139 -0.000000296 0.000000014 14 6 0.000000588 0.000000999 -0.000003119 15 6 0.000000570 -0.000000898 -0.000001836 16 6 0.000000359 -0.000001682 -0.000000658 17 6 0.000000060 0.000001433 0.000000327 18 6 0.000000285 -0.000000678 -0.000001385 19 6 0.000000434 -0.000001699 -0.000000604 20 6 -0.000000101 0.000001531 -0.000000129 21 6 -0.000000418 -0.000002858 0.000003429 22 6 0.000000487 -0.000002472 -0.000001622 23 6 0.000000052 -0.000000128 -0.000000192 24 6 0.000000192 0.000000478 -0.000001010 25 6 -0.000001357 -0.000000326 0.000005121 26 6 0.000000194 -0.000000165 -0.000000989 27 6 0.000000017 0.000002320 -0.000000687 28 6 0.000000036 0.000000877 -0.000000451 29 6 -0.000000329 0.000003402 -0.000000241 30 6 -0.000000292 0.000002750 -0.000000409 31 6 0.000000074 0.000003969 -0.000000076 32 1 0.000000677 -0.000001808 -0.000002391 33 1 -0.000000215 -0.000001619 0.000001664 34 1 0.000000048 -0.000003124 0.000000689 35 1 0.000000404 0.000002190 -0.000002596 36 1 0.000000644 0.000001325 -0.000003167 37 1 0.000000913 0.000000733 -0.000004440 38 1 -0.000000520 0.000001420 0.000001906 39 1 -0.000000257 0.000002643 0.000000440 40 1 0.000000427 -0.000002930 -0.000001023 41 1 -0.000000283 0.000002780 0.000000174 42 1 -0.000000339 -0.000004096 0.000002900 43 1 0.000000600 -0.000003400 -0.000001666 44 1 -0.000001357 0.000000458 0.000006177 45 1 0.000000422 -0.000001570 -0.000001342 46 1 -0.000000014 0.000002846 -0.000000535 47 1 0.000000188 0.000000398 -0.000000679 48 1 -0.000000323 0.000004830 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006177 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000085 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 82 DE= -3.96D-11 DEPred=-9.42D-12 R= 4.20D+00 Trust test= 4.20D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00093 0.00194 0.00313 0.00388 0.00620 Eigenvalues --- 0.00823 0.00994 0.01270 0.01461 0.01609 Eigenvalues --- 0.01723 0.01873 0.01940 0.02119 0.02124 Eigenvalues --- 0.02181 0.02190 0.02209 0.02227 0.02236 Eigenvalues --- 0.02240 0.02246 0.02257 0.02285 0.02290 Eigenvalues --- 0.02308 0.02316 0.02320 0.02334 0.02504 Eigenvalues --- 0.02543 0.02612 0.03173 0.03291 0.04052 Eigenvalues --- 0.04946 0.05181 0.05208 0.05340 0.05624 Eigenvalues --- 0.05674 0.05747 0.06016 0.06446 0.06575 Eigenvalues --- 0.07561 0.08265 0.08600 0.09397 0.12406 Eigenvalues --- 0.14787 0.15192 0.15543 0.15956 0.15988 Eigenvalues --- 0.15999 0.16001 0.16004 0.16004 0.16010 Eigenvalues --- 0.16029 0.16055 0.16084 0.16454 0.17201 Eigenvalues --- 0.18148 0.19986 0.20615 0.21894 0.22168 Eigenvalues --- 0.22817 0.22879 0.23071 0.24055 0.24081 Eigenvalues --- 0.24211 0.24585 0.24769 0.24982 0.25082 Eigenvalues --- 0.25274 0.25881 0.26748 0.27112 0.27937 Eigenvalues --- 0.28671 0.29472 0.29817 0.30376 0.32252 Eigenvalues --- 0.33083 0.33310 0.34222 0.34684 0.34973 Eigenvalues --- 0.35010 0.35042 0.35325 0.35450 0.35821 Eigenvalues --- 0.35933 0.35952 0.35973 0.36030 0.36065 Eigenvalues --- 0.36145 0.36355 0.36488 0.36572 0.36850 Eigenvalues --- 0.37610 0.41412 0.42223 0.42555 0.43034 Eigenvalues --- 0.43550 0.44985 0.45689 0.46447 0.46803 Eigenvalues --- 0.47042 0.47434 0.47908 0.48199 0.48389 Eigenvalues --- 0.48658 0.49218 0.50150 0.51656 0.52991 Eigenvalues --- 0.53580 0.53703 0.55880 0.57393 0.61633 Eigenvalues --- 0.65595 0.66398 1.28571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.27948433D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20737 0.79263 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003492 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 -0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 -0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 -0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 0.00000 -0.00000 1.79042 A8 1.79168 0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 0.00000 1.91708 A31 1.93001 0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05995 0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 -0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 0.00000 -0.00000 0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 0.00000 2.12231 A53 2.09405 0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 -0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 -0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 -0.00000 -0.83164 D35 1.21777 -0.00000 -0.00000 0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 0.00000 -0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00001 0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00001 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00001 0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 0.00000 -0.00000 -1.04232 D58 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D59 1.04741 0.00000 -0.00000 0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 0.00000 -0.00000 1.07045 D62 -1.02361 -0.00000 -0.00000 0.00000 -0.00000 -1.02361 D63 1.84484 -0.00000 -0.00002 0.00000 -0.00001 1.84482 D64 -1.29072 -0.00000 -0.00002 0.00000 -0.00001 -1.29074 D65 -2.27491 -0.00000 -0.00002 0.00000 -0.00001 -2.27492 D66 0.87272 -0.00000 -0.00002 0.00000 -0.00001 0.87270 D67 -0.18637 -0.00000 -0.00002 0.00000 -0.00001 -0.18638 D68 2.96126 -0.00000 -0.00002 0.00000 -0.00001 2.96124 D69 0.00562 -0.00000 -0.00000 0.00000 -0.00000 0.00562 D70 3.13874 0.00000 -0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00756 D75 0.00078 -0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 -0.00000 0.00000 -0.00000 3.13577 D78 -0.00300 0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13990 D88 0.00024 0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 -0.00004 -0.00001 -0.00004 -3.07005 D90 0.07129 -0.00000 -0.00004 -0.00001 -0.00004 0.07124 D91 0.07358 -0.00000 -0.00004 -0.00001 -0.00005 0.07353 D92 -3.06831 -0.00000 -0.00004 -0.00001 -0.00005 -3.06836 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 -0.00000 -0.00001 0.00739 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.843481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746707 -1.564437 2.599774 2 9 0 -3.557541 -0.955198 1.729968 3 9 0 -6.923256 -0.957179 -1.512640 4 8 0 -0.782797 0.323016 -1.210288 5 7 0 -2.190474 1.985941 0.815540 6 7 0 1.565188 -1.041343 0.233704 7 7 0 -1.982640 2.729248 -0.292319 8 7 0 -3.806291 3.454636 0.811004 9 7 0 8.667005 0.761040 -1.745549 10 6 0 -1.503978 -0.181571 -0.113332 11 6 0 -0.863019 -1.542983 0.272746 12 6 0 -1.380916 0.814004 1.059675 13 6 0 -2.968599 -0.394083 -0.487068 14 6 0 -0.774503 -2.470713 -0.935645 15 6 0 0.493436 -1.360967 0.887042 16 6 0 -3.929607 -0.773105 0.443008 17 6 0 -3.407210 -0.213342 -1.795956 18 6 0 2.658348 -0.932583 1.061958 19 6 0 -5.260548 -0.969036 0.133875 20 6 0 -4.733953 -0.399446 -2.159451 21 6 0 -3.286271 2.421625 1.449549 22 6 0 2.399020 -1.179764 2.382810 23 6 0 -5.637146 -0.774500 -1.182856 24 6 0 3.955751 -0.572924 0.480570 25 6 0 -2.976683 3.597027 -0.247144 26 6 0 5.120958 -0.528696 1.253757 27 6 0 4.036986 -0.265464 -0.881521 28 6 0 6.333019 -0.185280 0.687639 29 6 0 5.244351 0.078573 -1.459336 30 6 0 6.401074 0.120845 -0.675768 31 6 0 7.651089 0.474195 -1.265731 32 1 0 -1.516353 -1.984674 1.025791 33 1 0 -0.338586 1.115782 1.145176 34 1 0 -1.705197 0.377037 1.998916 35 1 0 -0.101484 -2.047684 -1.677025 36 1 0 -1.756170 -2.607083 -1.386165 37 1 0 -0.393835 -3.444388 -0.632705 38 1 0 -1.026783 1.259139 -1.300730 39 1 0 -2.679457 0.074525 -2.539657 40 1 0 -5.971759 -1.258713 0.891675 41 1 0 -5.066925 -0.258361 -3.176675 42 1 0 -3.653706 1.967984 2.354743 43 1 0 3.073731 -1.158492 3.221080 44 1 0 -3.098689 4.356358 -1.001194 45 1 0 5.086029 -0.768811 2.306791 46 1 0 3.137238 -0.299747 -1.477163 47 1 0 7.227834 -0.154777 1.291998 48 1 0 5.298209 0.315184 -2.512088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724050 4.673601 0.000000 4 O 4.518676 4.240064 6.279774 0.000000 5 N 4.941225 3.369770 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666631 3.075650 4.858804 7 N 5.852288 4.488330 6.283997 2.841170 1.350205 8 N 7.008608 4.511431 5.880384 4.799394 2.183564 9 N 9.328494 12.824361 15.686389 9.475080 11.222496 10 C 3.786667 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384906 3.809208 12 C 3.543397 2.883932 6.361716 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822549 14 C 3.954062 4.140964 6.358528 2.807208 4.993334 15 C 1.743271 4.157594 7.805693 2.977140 4.290720 16 C 5.210160 1.351983 3.580555 3.719849 3.282635 17 C 6.197010 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251722 9.921507 4.310581 5.664766 19 C 6.520910 2.334081 2.340032 4.850404 4.315311 20 C 7.351535 4.101266 2.349995 4.127287 4.583659 21 C 5.785899 3.399288 5.780877 4.212633 1.338865 22 C 1.710317 5.996437 10.105885 5.029181 5.791500 23 C 7.462297 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066767 5.110337 6.666039 25 C 6.972036 4.996911 6.157736 4.057084 2.083992 26 C 4.692396 8.702012 12.365259 6.453778 7.744189 27 C 4.963132 8.060549 11.000168 4.866694 6.835942 28 C 6.063433 9.975090 13.459788 7.382095 8.796618 29 C 6.277312 9.418792 12.211727 6.037242 8.005606 30 C 6.748423 10.301430 13.394039 7.206566 8.917246 31 C 8.171208 11.689772 14.646547 8.435424 10.172189 32 H 2.788452 2.392098 6.060856 3.295995 4.032918 33 H 3.236865 3.872030 7.397232 2.524681 2.072516 34 H 3.184680 2.297468 6.429564 3.339570 2.055345 35 H 4.386795 4.974481 6.910340 2.510428 5.181398 36 H 4.820707 3.960297 5.425584 3.092550 5.111946 37 H 3.909472 4.667689 7.042289 3.831217 5.900321 38 H 5.131450 4.526937 6.302806 0.971615 2.522106 39 H 6.390505 4.478958 4.486537 2.329440 3.892296 40 H 6.938938 2.573578 2.603267 5.817683 4.983140 41 H 8.298886 5.180634 2.589078 4.749571 5.408202 42 H 5.648157 2.990750 5.848349 4.863896 2.123798 43 H 2.442509 6.799891 11.062928 6.058440 6.586799 44 H 7.925267 5.990193 6.566778 4.655634 3.121579 45 H 4.421377 8.664801 12.603431 6.928568 7.922120 46 H 4.892391 7.452205 10.082014 3.978156 6.234209 47 H 6.760357 10.823900 14.448640 8.405946 9.670274 48 H 7.097906 9.901172 12.328098 6.218792 8.363307 6 7 8 9 10 6 N 0.000000 7 N 5.203955 0.000000 8 N 7.028506 2.251491 0.000000 9 N 7.589587 10.927062 13.014398 0.000000 10 C 3.206154 2.955338 4.401937 10.344155 0.000000 11 C 2.479791 4.452506 5.824841 10.010165 1.553489 12 C 3.578278 2.420356 3.594054 10.432297 1.543457 13 C 4.636128 3.281043 4.147211 11.760330 1.526419 14 C 2.980710 5.377087 6.881300 10.012105 2.539390 15 C 1.295247 4.924603 6.456274 8.845377 2.526140 16 C 5.505319 4.074047 4.245518 12.877035 2.557949 17 C 5.434138 3.598494 4.517695 12.113573 2.540576 18 C 1.375802 6.064804 7.816792 6.845029 4.389793 19 C 6.826849 4.960204 4.705555 14.159878 3.846171 20 C 6.768930 4.565592 4.953596 13.457479 3.829727 21 C 6.083345 2.197314 1.321087 12.483870 3.520767 22 C 2.309349 6.452569 7.902792 7.752271 4.739252 23 C 7.345166 5.140498 5.021265 14.397335 4.310282 24 C 2.448499 6.838581 8.750984 5.378753 5.505862 25 C 6.509553 1.320303 1.352110 12.077397 4.057655 26 C 3.734543 7.966534 9.785639 4.820136 6.773418 27 C 2.820550 6.749175 8.844252 4.820512 5.594589 28 C 4.865297 8.865946 10.773571 3.501916 7.877823 29 C 4.202003 7.785718 9.923022 3.501749 6.886170 30 C 5.056047 8.788485 10.840432 2.586257 7.930803 31 C 6.448515 9.941909 12.019460 1.159565 9.250584 32 H 3.318610 4.916900 5.905594 10.905048 2.132824 33 H 3.018000 2.715250 4.196056 9.464819 2.150606 34 H 3.977838 3.295395 3.911182 11.034086 2.194111 35 H 2.727894 5.317447 7.084590 9.207607 2.809715 36 H 4.013345 5.451992 6.765722 10.959744 2.750784 37 H 3.219171 6.383882 7.831072 10.051013 3.485418 38 H 3.790122 2.022814 4.123747 9.716764 1.926986 39 H 5.191696 3.547343 4.890996 11.394916 2.708208 40 H 7.568735 5.763570 5.187621 15.010922 4.704396 41 H 7.498578 5.172826 5.592596 13.845871 4.699421 42 H 6.386839 3.221634 2.148615 13.041052 3.915778 43 H 3.348707 7.281853 8.626941 7.722482 5.747007 44 H 7.239606 2.096557 2.144263 12.325256 4.891237 45 H 4.094909 8.304088 9.957321 5.620079 7.044859 46 H 2.438928 6.065626 8.218497 5.636988 4.838892 47 H 5.828511 9.780619 11.619429 3.483766 8.844219 48 H 4.828559 7.985352 10.187788 3.483556 7.229836 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838911 4.483978 17 C 3.538415 3.649101 1.392205 3.573095 4.871403 18 C 3.659983 4.400708 5.861057 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850103 5.816287 20 C 4.712471 4.803966 2.431742 4.633043 6.126274 21 C 4.793239 2.523257 3.432144 5.994423 5.376858 22 C 3.901948 4.473669 6.137167 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155923 6.497111 24 C 4.919833 5.544271 6.993920 5.289856 3.574053 25 C 5.581896 3.464025 3.998323 6.491618 6.157094 26 C 6.148101 6.641903 8.275839 6.581897 4.716048 27 C 5.193693 5.855524 7.017860 5.293060 4.109099 28 C 7.334744 7.787283 9.377827 7.640362 5.960095 29 C 6.552063 7.126039 8.283794 6.557417 5.490807 30 C 7.512327 8.003225 9.385709 7.633651 6.287952 31 C 8.884029 9.332744 10.683539 8.931520 7.696380 32 H 1.090418 2.802158 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193748 3.015113 35 H 2.153199 4.161217 3.517206 1.086993 2.720285 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427977 2.676909 3.756159 3.736626 39 H 3.718251 3.897208 2.125164 3.560890 4.885709 40 H 5.153940 5.039862 3.415770 5.640878 6.466005 41 H 5.587627 5.716930 3.413998 5.323683 6.974751 42 H 4.944647 2.859099 3.758274 6.230449 5.516779 43 H 4.933407 5.329755 7.130528 5.814567 3.485204 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334656 6.773624 8.533645 6.910550 4.843372 46 H 4.539810 5.299972 6.186309 4.506445 3.702073 47 H 8.272116 8.666204 10.353240 8.623419 6.853540 48 H 7.012048 7.590588 8.540718 6.864708 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743588 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410763 4.182221 6.836625 4.138279 4.804072 22 C 6.631721 7.218613 1.368576 7.985681 8.492369 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715249 1.466499 9.231320 9.083543 25 C 4.525751 4.135587 7.347428 5.119585 4.766205 26 C 9.090092 9.062552 2.502870 10.451014 10.430051 27 C 8.091890 7.500331 2.474429 9.379242 8.864561 28 C 10.282358 10.051920 3.768526 11.633216 11.429334 29 C 9.407750 8.663027 3.750569 10.676549 10.014250 30 C 10.429467 9.877700 4.258803 11.740392 11.245482 31 C 11.772343 11.092333 5.685475 13.067218 12.447942 32 H 2.762486 3.830824 4.305384 3.980707 4.797047 33 H 4.117811 4.453458 3.631025 5.440120 5.704010 34 H 2.948164 4.200767 4.651185 4.234478 5.202720 35 H 4.557808 3.782431 4.045016 5.573040 4.940566 36 H 3.381298 2.936641 5.318385 4.156246 3.786664 37 H 4.560109 4.568724 4.300798 5.513611 5.517178 38 H 3.949306 2.842513 4.895522 4.994759 4.151074 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637945 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353270 4.695449 7.065877 4.017497 5.210528 43 H 7.544067 8.250246 2.210291 8.889709 9.512423 44 H 5.393285 4.648547 8.085355 5.858484 5.160748 45 H 9.206270 9.448608 2.733142 10.574181 10.794249 46 H 7.338352 6.552778 2.660254 8.577073 7.901335 47 H 11.206766 11.074433 4.640916 12.568371 12.452177 48 H 9.750361 8.750800 4.615148 10.960733 10.063763 21 22 23 24 25 21 C 0.000000 22 C 6.794374 0.000000 23 C 4.761448 8.801033 0.000000 24 C 7.896400 2.531834 9.738136 0.000000 25 C 2.087146 7.657191 5.202295 8.122604 0.000000 26 C 8.912027 3.017879 11.033326 1.399100 9.211193 27 C 8.141525 3.764935 9.692201 1.398722 8.031988 28 C 9.995360 4.397608 12.129748 2.417551 10.092087 29 C 9.312519 4.943825 10.918385 2.418300 9.024097 30 C 10.181121 5.202204 12.082116 2.792497 10.010489 31 C 11.436393 6.605427 13.347034 4.219189 11.123810 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780973 6.088320 4.662055 3.880037 34 H 2.642336 4.406314 5.187478 5.937519 4.126717 35 H 6.316095 4.846449 5.701645 4.826105 6.494158 36 H 5.972469 5.788611 4.296704 6.344174 6.424796 37 H 6.863824 4.692749 5.909592 5.329501 7.510079 38 H 3.744422 5.590425 5.040340 5.599565 3.221470 39 H 4.668069 7.182956 3.362987 7.318944 4.213310 40 H 4.589984 8.502921 2.156410 9.959657 5.817697 41 H 5.635157 9.353993 2.137022 9.740794 5.274019 42 H 1.077115 6.822361 4.895903 8.238482 3.143558 43 H 7.510339 1.076282 9.768392 2.937898 8.441033 44 H 3.128021 8.504407 5.727344 8.732615 1.077061 45 H 9.000509 2.719316 11.276709 2.156614 9.517902 46 H 7.565248 4.027255 8.792145 2.139464 7.353762 47 H 10.826315 5.055484 13.115513 3.397027 10.980763 48 H 9.686328 5.882193 11.069609 3.398077 9.185548 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060075 7.492661 8.367447 33 H 5.702869 5.016071 6.812666 6.247277 7.051862 34 H 6.926182 6.456190 8.163858 7.768192 8.539977 35 H 6.178245 4.575595 7.103733 5.757283 6.927359 36 H 7.654003 6.268852 8.694870 7.498359 8.630579 37 H 6.517126 5.458905 7.590498 6.699531 7.673561 38 H 6.893220 5.304895 7.759295 6.383260 7.540515 39 H 8.694845 6.926443 9.576412 7.997114 9.269966 40 H 11.122607 10.213018 12.353196 11.537621 12.547791 41 H 11.112819 9.388769 12.037316 10.458737 11.743651 42 H 9.189141 8.637618 10.351351 9.863696 10.662764 43 H 2.908288 4.307748 4.241276 5.305489 5.281415 44 H 9.824009 8.502554 10.603573 9.386993 10.406295 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370126 3.318768 0.000000 34 H 9.909968 2.561311 1.772637 0.000000 35 H 8.162808 3.051400 4.246005 4.686545 0.000000 36 H 9.899763 2.502486 4.719847 4.512908 1.770738 37 H 8.970887 2.478189 4.894800 4.821658 1.768292 38 H 8.713371 4.021779 2.544921 3.482242 3.454396 39 H 10.416468 4.278496 4.487972 4.651810 3.448745 40 H 13.901056 4.516154 6.118425 4.701617 6.456068 41 H 12.881624 5.766058 6.551630 6.204166 5.486914 42 H 11.964014 4.685926 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596260 5.166206 5.904582 44 H 11.432362 6.842597 4.767222 5.174695 7.102938 45 H 4.570285 6.834526 5.858967 6.894093 6.664578 46 H 4.584599 5.546140 4.578398 5.999194 3.685722 47 H 2.667720 8.937573 7.673760 8.976726 8.131242 48 H 2.667347 8.015247 6.766830 8.330707 5.952911 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935350 4.792708 0.000000 39 H 3.061702 4.609043 2.381089 0.000000 40 H 4.977735 6.181759 5.966490 4.938706 0.000000 41 H 4.436611 6.201638 4.705818 2.493313 4.286128 42 H 6.206954 6.988947 4.556937 5.337556 4.233853 43 H 6.830305 5.665773 6.565510 8.234415 9.341149 44 H 7.102117 8.264602 3.738352 4.569105 6.585324 45 H 7.989547 6.769657 7.381956 9.192500 11.158729 46 H 5.410870 4.803160 4.449755 5.924771 9.460699 47 H 9.690134 8.521494 8.766990 10.624904 13.251724 48 H 7.718264 7.075720 6.508760 7.981342 11.877496 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392871 7.468856 0.000000 44 H 5.468300 4.156283 9.291928 0.000000 45 H 11.550387 9.158347 2.244353 10.207827 0.000000 46 H 8.378444 8.120531 4.776501 7.796963 4.282069 47 H 13.082082 11.137480 4.688856 11.499833 2.448299 48 H 10.402241 10.322528 6.323704 9.440433 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900745 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065537169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667375169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3098. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2040. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000663 -0.000003249 -0.000002012 2 9 0.000000425 -0.000003359 -0.000000755 3 9 0.000000128 0.000000012 -0.000000518 4 8 -0.000000268 0.000001398 0.000000611 5 7 -0.000000373 -0.000001714 0.000002763 6 7 0.000000299 0.000000129 -0.000001383 7 7 -0.000000947 -0.000000111 0.000003995 8 7 -0.000000993 -0.000002045 0.000004990 9 7 -0.000000428 0.000004824 0.000000386 10 6 0.000000050 -0.000000258 0.000000031 11 6 0.000000480 -0.000000652 -0.000001837 12 6 -0.000000161 -0.000001831 0.000001361 13 6 0.000000130 -0.000000190 -0.000000179 14 6 0.000000593 0.000001020 -0.000003083 15 6 0.000000406 -0.000001030 -0.000001727 16 6 0.000000233 -0.000001723 -0.000000523 17 6 -0.000000213 0.000001400 0.000000064 18 6 0.000000397 -0.000000642 -0.000001298 19 6 0.000000156 -0.000001713 -0.000000730 20 6 -0.000000075 0.000001496 0.000000076 21 6 -0.000000683 -0.000002906 0.000003728 22 6 0.000000532 -0.000002484 -0.000001718 23 6 0.000000135 -0.000000045 -0.000000450 24 6 0.000000162 0.000000477 -0.000000948 25 6 -0.000000974 -0.000000706 0.000005214 26 6 0.000000212 -0.000000202 -0.000001079 27 6 -0.000000057 0.000002331 -0.000000531 28 6 0.000000063 0.000000870 -0.000000596 29 6 -0.000000250 0.000003476 -0.000000297 30 6 -0.000000165 0.000002724 -0.000000201 31 6 -0.000000135 0.000003926 -0.000000002 32 1 0.000000623 -0.000001817 -0.000002371 33 1 -0.000000249 -0.000001635 0.000001646 34 1 0.000000028 -0.000003166 0.000000809 35 1 0.000000415 0.000002202 -0.000002594 36 1 0.000000592 0.000001329 -0.000003192 37 1 0.000000911 0.000000722 -0.000004423 38 1 -0.000000514 0.000001418 0.000001912 39 1 -0.000000270 0.000002601 0.000000489 40 1 0.000000424 -0.000002919 -0.000000992 41 1 -0.000000229 0.000002757 0.000000260 42 1 -0.000000420 -0.000004235 0.000003154 43 1 0.000000584 -0.000003414 -0.000001692 44 1 -0.000001387 0.000000426 0.000006230 45 1 0.000000408 -0.000001627 -0.000001356 46 1 -0.000000063 0.000002892 -0.000000558 47 1 0.000000141 0.000000346 -0.000000733 48 1 -0.000000335 0.000004897 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000036 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 83 DE= -5.00D-12 DEPred=-4.84D-11 R= 1.03D-01 Trust test= 1.03D-01 RLast= 9.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00091 0.00238 0.00317 0.00359 0.00628 Eigenvalues --- 0.00815 0.00996 0.01268 0.01472 0.01610 Eigenvalues --- 0.01720 0.01873 0.01945 0.02119 0.02124 Eigenvalues --- 0.02181 0.02189 0.02209 0.02228 0.02236 Eigenvalues --- 0.02240 0.02245 0.02257 0.02285 0.02298 Eigenvalues --- 0.02303 0.02316 0.02320 0.02334 0.02504 Eigenvalues --- 0.02542 0.02606 0.03164 0.03285 0.04012 Eigenvalues --- 0.04941 0.05098 0.05185 0.05379 0.05617 Eigenvalues --- 0.05670 0.05747 0.06035 0.06388 0.06553 Eigenvalues --- 0.07556 0.08249 0.08689 0.09368 0.12451 Eigenvalues --- 0.14532 0.15224 0.15556 0.15949 0.15988 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16031 0.16058 0.16080 0.16546 0.17215 Eigenvalues --- 0.18054 0.19944 0.20741 0.21874 0.22175 Eigenvalues --- 0.22572 0.22866 0.23118 0.23943 0.24113 Eigenvalues --- 0.24273 0.24496 0.24770 0.24983 0.25080 Eigenvalues --- 0.25262 0.25901 0.26759 0.26880 0.27812 Eigenvalues --- 0.28660 0.29472 0.29692 0.30246 0.32001 Eigenvalues --- 0.33099 0.33279 0.34178 0.34695 0.34977 Eigenvalues --- 0.35009 0.35047 0.35357 0.35434 0.35825 Eigenvalues --- 0.35935 0.35947 0.35972 0.36029 0.36066 Eigenvalues --- 0.36152 0.36327 0.36485 0.36554 0.36860 Eigenvalues --- 0.37722 0.41442 0.42254 0.42550 0.43031 Eigenvalues --- 0.43547 0.44940 0.45406 0.46366 0.46921 Eigenvalues --- 0.47143 0.47455 0.48067 0.48207 0.48401 Eigenvalues --- 0.48637 0.49541 0.50083 0.51617 0.52810 Eigenvalues --- 0.53607 0.53652 0.55923 0.57357 0.61338 Eigenvalues --- 0.65589 0.66338 1.28458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.20925073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69192 0.30808 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 -0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 0.00000 1.89112 A25 1.95424 0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 -0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 -0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 -0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 -0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 -0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 0.00000 -0.00000 0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 0.00000 -0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 -0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 0.00000 -0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 -0.00001 -0.00000 1.84482 D64 -1.29074 0.00000 0.00000 -0.00001 -0.00000 -1.29074 D65 -2.27492 0.00000 0.00000 -0.00001 -0.00000 -2.27492 D66 0.87270 0.00000 0.00000 -0.00001 -0.00000 0.87270 D67 -0.18638 0.00000 0.00000 -0.00001 -0.00000 -0.18638 D68 2.96124 0.00000 0.00000 -0.00001 -0.00000 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 0.00000 0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 0.00000 0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07005 0.00000 0.00001 0.00000 0.00002 -3.07004 D90 0.07124 0.00000 0.00001 0.00000 0.00002 0.07126 D91 0.07353 0.00000 0.00001 0.00000 0.00002 0.07355 D92 -3.06836 0.00000 0.00001 0.00000 0.00002 -3.06834 D93 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.859654D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564427 2.599779 2 9 0 -3.557543 -0.955201 1.729967 3 9 0 -6.923253 -0.957186 -1.512646 4 8 0 -0.782796 0.323019 -1.210283 5 7 0 -2.190479 1.985943 0.815540 6 7 0 1.565190 -1.041340 0.233708 7 7 0 -1.982642 2.729251 -0.292318 8 7 0 -3.806300 3.454634 0.810996 9 7 0 8.667006 0.761031 -1.745556 10 6 0 -1.503978 -0.181569 -0.113329 11 6 0 -0.863018 -1.542980 0.272752 12 6 0 -1.380921 0.814007 1.059678 13 6 0 -2.968598 -0.394084 -0.487067 14 6 0 -0.774501 -2.470711 -0.935639 15 6 0 0.493437 -1.360962 0.887047 16 6 0 -3.929607 -0.773107 0.443006 17 6 0 -3.407208 -0.213342 -1.795955 18 6 0 2.658350 -0.932580 1.061960 19 6 0 -5.260547 -0.969041 0.133871 20 6 0 -4.733949 -0.399448 -2.159453 21 6 0 -3.286281 2.421624 1.449543 22 6 0 2.399023 -1.179756 2.382813 23 6 0 -5.637143 -0.774505 -1.182860 24 6 0 3.955753 -0.572924 0.480570 25 6 0 -2.976687 3.597027 -0.247148 26 6 0 5.120963 -0.528714 1.253752 27 6 0 4.036984 -0.265448 -0.881518 28 6 0 6.333025 -0.185301 0.687632 29 6 0 5.244348 0.078587 -1.459335 30 6 0 6.401076 0.120841 -0.675772 31 6 0 7.651091 0.474188 -1.265736 32 1 0 -1.516351 -1.984670 1.025797 33 1 0 -0.338591 1.115787 1.145182 34 1 0 -1.705204 0.377041 1.998918 35 1 0 -0.101485 -2.047681 -1.677020 36 1 0 -1.756168 -2.607084 -1.386157 37 1 0 -0.393830 -3.444384 -0.632697 38 1 0 -1.026783 1.259142 -1.300726 39 1 0 -2.679453 0.074527 -2.539656 40 1 0 -5.971758 -1.258720 0.891670 41 1 0 -5.066920 -0.258363 -3.176677 42 1 0 -3.653720 1.967982 2.354735 43 1 0 3.073734 -1.158481 3.221082 44 1 0 -3.098691 4.356358 -1.001198 45 1 0 5.086039 -0.768842 2.306783 46 1 0 3.137232 -0.299718 -1.477156 47 1 0 7.227843 -0.154811 1.291987 48 1 0 5.298202 0.315209 -2.512084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433319 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518674 4.240064 6.279773 0.000000 5 N 4.941225 3.369772 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075650 4.858808 7 N 5.852286 4.488334 6.284000 2.841170 1.350205 8 N 7.008610 4.511434 5.880380 4.799392 2.183564 9 N 9.328494 12.824365 15.686386 9.475080 11.222505 10 C 3.786667 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384907 3.809208 12 C 3.543397 2.883933 6.361715 2.398239 1.445137 13 C 4.970093 2.361557 4.124099 2.411432 2.822548 14 C 3.954063 4.140960 6.358525 2.807210 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210162 1.351983 3.580555 3.719849 3.282636 17 C 6.197010 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251726 9.921507 4.310581 5.664772 19 C 6.520913 2.334081 2.340032 4.850404 4.315312 20 C 7.351536 4.101266 2.349995 4.127286 4.583657 21 C 5.785902 3.399289 5.780872 4.212631 1.338865 22 C 1.710317 5.996441 10.105887 5.029180 5.791504 23 C 7.462299 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626057 11.066767 5.110337 6.666046 25 C 6.972035 4.996915 6.157737 4.057082 2.083992 26 C 4.692396 8.702020 12.365261 6.453782 7.744206 27 C 4.963132 8.060549 11.000164 4.866689 6.835939 28 C 6.063433 9.975096 13.459789 7.382099 8.796635 29 C 6.277312 9.418792 12.211722 6.037238 8.005605 30 C 6.748423 10.301434 13.394037 7.206566 8.917255 31 C 8.171208 11.689776 14.646545 8.435424 10.172198 32 H 2.788453 2.392097 6.060858 3.295995 4.032917 33 H 3.236862 3.872031 7.397232 2.524681 2.072516 34 H 3.184683 2.297469 6.429563 3.339570 2.055345 35 H 4.386796 4.974477 6.910334 2.510428 5.181397 36 H 4.820707 3.960290 5.425580 3.092554 5.111946 37 H 3.909473 4.667687 7.042288 3.831217 5.900321 38 H 5.131448 4.526938 6.302807 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329439 3.892293 40 H 6.938941 2.573578 2.603267 5.817683 4.983142 41 H 8.298887 5.180633 2.589078 4.749571 5.408199 42 H 5.648162 2.990749 5.848341 4.863894 2.123798 43 H 2.442509 6.799896 11.062931 6.058438 6.586803 44 H 7.925265 5.990198 6.566780 4.655632 3.121579 45 H 4.421377 8.664811 12.603435 6.928574 7.922143 46 H 4.892390 7.452202 10.082007 3.978146 6.234196 47 H 6.760357 10.823909 14.448643 8.405952 9.670296 48 H 7.097905 9.901170 12.328091 6.218785 8.363300 6 7 8 9 10 6 N 0.000000 7 N 5.203957 0.000000 8 N 7.028510 2.251491 0.000000 9 N 7.589587 10.927067 13.014409 0.000000 10 C 3.206155 2.955339 4.401935 10.344157 0.000000 11 C 2.479790 4.452507 5.824840 10.010165 1.553489 12 C 3.578282 2.420356 3.594054 10.432305 1.543457 13 C 4.636128 3.281045 4.147209 11.760330 1.526419 14 C 2.980709 5.377088 6.881298 10.012102 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505319 4.074051 4.245517 12.877036 2.557949 17 C 5.434137 3.598495 4.517689 12.113570 2.540576 18 C 1.375802 6.064807 7.816798 6.845029 4.389794 19 C 6.826849 4.960208 4.705554 14.159878 3.846171 20 C 6.768929 4.565594 4.953590 13.457475 3.829727 21 C 6.083350 2.197314 1.321087 12.483882 3.520765 22 C 2.309349 6.452569 7.902798 7.752271 4.739253 23 C 7.345166 5.140501 5.021261 14.397333 4.310281 24 C 2.448499 6.838585 8.750992 5.378753 5.505863 25 C 6.509556 1.320303 1.352110 12.077404 4.057655 26 C 3.734542 7.966547 9.785659 4.820136 6.773423 27 C 2.820550 6.749168 8.844248 4.820512 5.594587 28 C 4.865296 8.865959 10.773591 3.501916 7.877827 29 C 4.202003 7.785713 9.923020 3.501749 6.886168 30 C 5.056047 8.788490 10.840442 2.586257 7.930805 31 C 6.448515 9.941914 12.019471 1.159565 9.250586 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018007 2.715248 4.196057 9.464830 2.150606 34 H 3.977844 3.295395 3.911182 11.034096 2.194111 35 H 2.727894 5.317447 7.084586 9.207605 2.809714 36 H 4.013345 5.451995 6.765719 10.959742 2.750785 37 H 3.219167 6.383883 7.831070 10.051007 3.485418 38 H 3.790122 2.022814 4.123745 9.716766 1.926986 39 H 5.191695 3.547342 4.890989 11.394912 2.708208 40 H 7.568735 5.763575 5.187622 15.010922 4.704396 41 H 7.498577 5.172827 5.592589 13.845866 4.699421 42 H 6.386845 3.221634 2.148615 13.041067 3.915776 43 H 3.348707 7.281853 8.626947 7.722482 5.747008 44 H 7.239608 2.096557 2.144263 12.325262 4.891237 45 H 4.094908 8.304109 9.957350 5.620079 7.044867 46 H 2.438929 6.065608 8.218481 5.636988 4.838885 47 H 5.828510 9.780637 11.619456 3.483766 8.844226 48 H 4.828559 7.985340 10.187778 3.483556 7.229832 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838908 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400713 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803965 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432141 5.994420 5.376860 22 C 3.901948 4.473673 6.137169 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919832 5.544278 6.993921 5.289853 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641917 8.275843 6.581891 4.716048 27 C 5.193693 5.855523 7.017857 5.293062 4.109099 28 C 7.334743 7.787297 9.377830 7.640356 5.960095 29 C 6.552062 7.126040 8.283791 6.557417 5.490807 30 C 7.512327 8.003232 9.385709 7.633648 6.287951 31 C 8.884028 9.332752 10.683539 8.931517 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161218 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153939 5.039863 3.415770 5.640874 6.466006 41 H 5.587628 5.716929 3.413997 5.323683 6.974751 42 H 4.944646 2.859099 3.758269 6.230446 5.516782 43 H 4.933408 5.329758 7.130529 5.814567 3.485205 44 H 6.436099 4.443669 4.779953 7.212145 7.011176 45 H 6.334655 6.773643 8.533651 6.910541 4.843371 46 H 4.539810 5.299963 6.186302 4.506452 3.702073 47 H 8.272115 8.666221 10.353245 8.623411 6.853539 48 H 7.012048 7.590584 8.540713 6.864712 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182215 6.836633 4.138276 4.804065 22 C 6.631724 7.218613 1.368576 7.985684 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715248 1.466499 9.231321 9.083542 25 C 4.525753 4.135585 7.347431 5.119587 4.766203 26 C 9.090097 9.062554 2.502870 10.451018 10.430052 27 C 8.091888 7.500326 2.474429 9.379239 8.864555 28 C 10.282362 10.051921 3.768525 11.633220 11.429334 29 C 9.407748 8.663022 3.750569 10.676546 10.014245 30 C 10.429468 9.877698 4.258803 11.740392 11.245479 31 C 11.772345 11.092330 5.685475 13.067218 12.447939 32 H 2.762486 3.830826 4.305384 3.980708 4.797049 33 H 4.117811 4.453457 3.631031 5.440120 5.704010 34 H 2.948164 4.200766 4.651193 4.234478 5.202719 35 H 4.557803 3.782427 4.045016 5.573035 4.940561 36 H 3.381293 2.936643 5.318385 4.156241 3.786664 37 H 4.560107 4.568725 4.300794 5.513609 5.517178 38 H 3.949307 2.842513 4.895522 4.994760 4.151074 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402921 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353266 4.695442 7.065887 4.017491 5.210520 43 H 7.544070 8.250246 2.210291 8.889713 9.512424 44 H 5.393289 4.648546 8.085357 5.858488 5.160748 45 H 9.206277 9.448612 2.733142 10.574188 10.794252 46 H 7.338346 6.552769 2.660254 8.577068 7.901327 47 H 11.206772 11.074435 4.640916 12.568376 12.452179 48 H 9.750357 8.750793 4.615148 10.960728 10.063755 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761443 8.801035 0.000000 24 C 7.896409 2.531834 9.738135 0.000000 25 C 2.087146 7.657193 5.202295 8.122609 0.000000 26 C 8.912048 3.017879 11.033329 1.399100 9.211210 27 C 8.141524 3.764934 9.692197 1.398722 8.031981 28 C 9.995380 4.397608 12.129750 2.417550 10.092103 29 C 9.312520 4.943825 10.918381 2.418300 9.024092 30 C 10.181132 5.202204 12.082115 2.792497 10.010495 31 C 11.436405 6.605427 13.347032 4.219189 11.123817 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780976 6.088320 4.662064 3.880037 34 H 2.642336 4.406321 5.187477 5.937528 4.126717 35 H 6.316092 4.846450 5.701639 4.826104 6.494155 36 H 5.972466 5.788611 4.296701 6.344172 6.424796 37 H 6.863822 4.692747 5.909591 5.329495 7.510078 38 H 3.744419 5.590423 5.040341 5.599566 3.221468 39 H 4.668063 7.182955 3.362987 7.318942 4.213306 40 H 4.589983 8.502924 2.156410 9.959658 5.817700 41 H 5.635150 9.353993 2.137022 9.740792 5.274016 42 H 1.077115 6.822370 4.895894 8.238493 3.143558 43 H 7.510346 1.076282 9.768394 2.937898 8.441035 44 H 3.128021 8.504407 5.727346 8.732619 1.077061 45 H 9.000538 2.719317 11.276713 2.156614 9.517926 46 H 7.565235 4.027255 8.792138 2.139464 7.353743 47 H 10.826341 5.055484 13.115516 3.397027 10.980786 48 H 9.686322 5.882192 11.069602 3.398078 9.185535 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798950 6.118260 8.060074 7.492660 8.367447 33 H 5.702886 5.016072 6.812682 6.247279 7.051872 34 H 6.926198 6.456192 8.163873 7.768195 8.539986 35 H 6.178240 4.575598 7.103728 5.757284 6.927357 36 H 7.653998 6.268854 8.694866 7.498360 8.630577 37 H 6.517114 5.458906 7.590486 6.699530 7.673554 38 H 6.893227 5.304889 7.759301 6.383255 7.540516 39 H 8.694846 6.926437 9.576412 7.997108 9.269963 40 H 11.122612 10.213016 12.353200 11.537619 12.547792 41 H 11.112819 9.388763 12.037315 10.458730 11.743647 42 H 9.189163 8.637619 10.351373 9.863699 10.662777 43 H 2.908289 4.307747 4.241277 5.305488 5.281415 44 H 9.824024 8.502545 10.603588 9.386986 10.406300 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370136 3.318766 0.000000 34 H 9.909977 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246007 4.686546 0.000000 36 H 9.899761 2.502485 4.719849 4.512907 1.770738 37 H 8.970881 2.478189 4.894800 4.821658 1.768292 38 H 8.713373 4.021779 2.544921 3.482242 3.454396 39 H 10.416465 4.278499 4.487971 4.651809 3.448743 40 H 13.901057 4.516154 6.118425 4.701617 6.456063 41 H 12.881619 5.766061 6.551629 6.204165 5.486910 42 H 11.964028 4.685924 3.630336 2.540554 6.708128 43 H 6.614329 5.154682 4.596262 5.166213 5.904583 44 H 11.432367 6.842598 4.767221 5.174695 7.102936 45 H 4.570285 6.834524 5.858989 6.894113 6.664571 46 H 4.584599 5.546140 4.578389 5.999189 3.685730 47 H 2.667720 8.937571 7.673780 8.976745 8.131236 48 H 2.667347 8.015247 6.766828 8.330706 5.952915 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935354 4.792708 0.000000 39 H 3.061708 4.609046 2.381088 0.000000 40 H 4.977729 6.181756 5.966491 4.938706 0.000000 41 H 4.436612 6.201640 4.705817 2.493313 4.286128 42 H 6.206948 6.988944 4.556934 5.337549 4.233848 43 H 6.830305 5.665772 6.565508 8.234414 9.341153 44 H 7.102119 8.264602 3.738351 4.569102 6.585329 45 H 7.989539 6.769640 7.381966 9.192502 11.158736 46 H 5.410877 4.803169 4.449741 5.924761 9.460694 47 H 9.690127 8.521479 8.766999 10.624905 13.251730 48 H 7.718268 7.075724 6.508751 7.981333 11.877492 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392872 7.468866 0.000000 44 H 5.468298 4.156283 9.291928 0.000000 45 H 11.550389 9.158378 2.244356 10.207850 0.000000 46 H 8.378436 8.120522 4.776499 7.796942 4.282069 47 H 13.082082 11.137509 4.688858 11.499854 2.448300 48 H 10.402232 10.322524 6.323703 9.440417 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900745 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064269948 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666107933 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2761. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2883 1146. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000657 -0.000003260 -0.000002028 2 9 0.000000392 -0.000003322 -0.000000859 3 9 0.000000123 0.000000007 -0.000000521 4 8 -0.000000199 0.000001369 0.000000665 5 7 -0.000000580 -0.000001716 0.000003096 6 7 0.000000293 0.000000140 -0.000001407 7 7 -0.000000823 -0.000000257 0.000003880 8 7 -0.000000913 -0.000002294 0.000005098 9 7 -0.000000388 0.000004827 0.000000360 10 6 0.000000015 -0.000000323 -0.000000006 11 6 0.000000411 -0.000000562 -0.000001855 12 6 -0.000000182 -0.000001812 0.000001327 13 6 -0.000000013 -0.000000225 -0.000000090 14 6 0.000000615 0.000001009 -0.000003102 15 6 0.000000461 -0.000001076 -0.000001730 16 6 0.000000215 -0.000001746 -0.000000556 17 6 -0.000000090 0.000001398 0.000000192 18 6 0.000000291 -0.000000654 -0.000001378 19 6 0.000000337 -0.000001696 -0.000000668 20 6 -0.000000129 0.000001502 0.000000003 21 6 -0.000000585 -0.000002869 0.000003646 22 6 0.000000529 -0.000002500 -0.000001613 23 6 0.000000044 -0.000000061 -0.000000389 24 6 0.000000202 0.000000516 -0.000001009 25 6 -0.000001137 -0.000000407 0.000005193 26 6 0.000000247 -0.000000198 -0.000001023 27 6 -0.000000001 0.000002340 -0.000000591 28 6 0.000000112 0.000000941 -0.000000772 29 6 -0.000000108 0.000003445 -0.000000181 30 6 -0.000000109 0.000002752 -0.000000313 31 6 -0.000000406 0.000003857 0.000000157 32 1 0.000000643 -0.000001806 -0.000002375 33 1 -0.000000249 -0.000001624 0.000001648 34 1 0.000000050 -0.000003169 0.000000778 35 1 0.000000415 0.000002198 -0.000002579 36 1 0.000000604 0.000001338 -0.000003181 37 1 0.000000911 0.000000721 -0.000004420 38 1 -0.000000497 0.000001444 0.000001891 39 1 -0.000000280 0.000002596 0.000000460 40 1 0.000000407 -0.000002917 -0.000001027 41 1 -0.000000239 0.000002763 0.000000230 42 1 -0.000000360 -0.000004183 0.000003040 43 1 0.000000596 -0.000003403 -0.000001683 44 1 -0.000001370 0.000000436 0.000006196 45 1 0.000000397 -0.000001604 -0.000001339 46 1 -0.000000091 0.000002856 -0.000000547 47 1 0.000000125 0.000000369 -0.000000722 48 1 -0.000000344 0.000004861 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006196 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000022 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 84 DE= 2.05D-11 DEPred=-5.86D-12 R=-3.49D+00 Trust test=-3.49D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00096 0.00217 0.00326 0.00346 0.00614 Eigenvalues --- 0.00820 0.00995 0.01281 0.01462 0.01610 Eigenvalues --- 0.01711 0.01873 0.01946 0.02119 0.02124 Eigenvalues --- 0.02180 0.02189 0.02209 0.02227 0.02236 Eigenvalues --- 0.02241 0.02245 0.02257 0.02285 0.02293 Eigenvalues --- 0.02306 0.02316 0.02320 0.02334 0.02505 Eigenvalues --- 0.02542 0.02610 0.03170 0.03288 0.04050 Eigenvalues --- 0.04938 0.05155 0.05183 0.05351 0.05613 Eigenvalues --- 0.05673 0.05748 0.06031 0.06409 0.06547 Eigenvalues --- 0.07562 0.08265 0.08607 0.09384 0.12413 Eigenvalues --- 0.14682 0.15226 0.15563 0.15946 0.15988 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16029 0.16060 0.16084 0.16501 0.17198 Eigenvalues --- 0.18123 0.19961 0.20759 0.21928 0.22182 Eigenvalues --- 0.22812 0.22877 0.23101 0.24022 0.24090 Eigenvalues --- 0.24253 0.24603 0.24772 0.24982 0.25081 Eigenvalues --- 0.25269 0.25885 0.26779 0.27087 0.27949 Eigenvalues --- 0.28728 0.29471 0.29821 0.30490 0.32248 Eigenvalues --- 0.33051 0.33353 0.34209 0.34662 0.34974 Eigenvalues --- 0.35009 0.35047 0.35364 0.35449 0.35814 Eigenvalues --- 0.35933 0.35946 0.35972 0.36032 0.36062 Eigenvalues --- 0.36146 0.36341 0.36485 0.36564 0.36837 Eigenvalues --- 0.37553 0.41457 0.42286 0.42585 0.43034 Eigenvalues --- 0.43551 0.44960 0.45656 0.46417 0.46869 Eigenvalues --- 0.47077 0.47444 0.47951 0.48208 0.48395 Eigenvalues --- 0.48612 0.49361 0.50108 0.51679 0.52854 Eigenvalues --- 0.53596 0.53723 0.55941 0.57400 0.61702 Eigenvalues --- 0.65565 0.66486 1.28472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-6.30675113D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75407 0.24593 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 -0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 -0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 0.00000 3.13792 D5 -2.88953 0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 -0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 -0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 -0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84482 -0.00000 0.00000 0.00000 0.00000 1.84482 D64 -1.29074 -0.00000 0.00000 0.00000 0.00001 -1.29074 D65 -2.27492 -0.00000 0.00000 0.00000 0.00000 -2.27492 D66 0.87270 0.00000 0.00000 0.00000 0.00001 0.87270 D67 -0.18638 -0.00000 0.00000 0.00000 0.00000 -0.18638 D68 2.96124 0.00000 0.00000 0.00000 0.00001 2.96124 D69 0.00562 0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07004 -0.00000 -0.00000 -0.00000 -0.00001 -3.07004 D90 0.07126 -0.00000 -0.00000 -0.00000 -0.00001 0.07125 D91 0.07355 -0.00000 -0.00000 -0.00000 -0.00001 0.07354 D92 -3.06834 -0.00000 -0.00000 -0.00000 -0.00001 -3.06835 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D102 0.00739 -0.00000 -0.00000 0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.125741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564439 2.599775 2 9 0 -3.557541 -0.955194 1.729969 3 9 0 -6.923256 -0.957179 -1.512638 4 8 0 -0.782797 0.323012 -1.210289 5 7 0 -2.190472 1.985942 0.815537 6 7 0 1.565188 -1.041343 0.233706 7 7 0 -1.982638 2.729247 -0.292324 8 7 0 -3.806288 3.454638 0.810998 9 7 0 8.667002 0.761047 -1.745549 10 6 0 -1.503977 -0.181572 -0.113333 11 6 0 -0.863020 -1.542984 0.272748 12 6 0 -1.380915 0.814004 1.059673 13 6 0 -2.968598 -0.394084 -0.487067 14 6 0 -0.774504 -2.470716 -0.935642 15 6 0 0.493435 -1.360968 0.887044 16 6 0 -3.929607 -0.773103 0.443009 17 6 0 -3.407210 -0.213345 -1.795956 18 6 0 2.658348 -0.932585 1.061959 19 6 0 -5.260548 -0.969034 0.133877 20 6 0 -4.733953 -0.399450 -2.159450 21 6 0 -3.286269 2.421628 1.449544 22 6 0 2.399020 -1.179766 2.382811 23 6 0 -5.637146 -0.774501 -1.182855 24 6 0 3.955750 -0.572924 0.480571 25 6 0 -2.976680 3.597026 -0.247150 26 6 0 5.120959 -0.528709 1.253755 27 6 0 4.036982 -0.265449 -0.881517 28 6 0 6.333021 -0.185292 0.687636 29 6 0 5.244346 0.078590 -1.459332 30 6 0 6.401072 0.120849 -0.675768 31 6 0 7.651087 0.474201 -1.265730 32 1 0 -1.516354 -1.984673 1.025793 33 1 0 -0.338584 1.115783 1.145173 34 1 0 -1.705196 0.377039 1.998914 35 1 0 -0.101485 -2.047688 -1.677022 36 1 0 -1.756171 -2.607086 -1.386162 37 1 0 -0.393837 -3.444390 -0.632700 38 1 0 -1.026782 1.259136 -1.300733 39 1 0 -2.679456 0.074519 -2.539658 40 1 0 -5.971759 -1.258708 0.891677 41 1 0 -5.066924 -0.258366 -3.176675 42 1 0 -3.653704 1.967988 2.354740 43 1 0 3.073731 -1.158494 3.221081 44 1 0 -3.098686 4.356356 -1.001201 45 1 0 5.086034 -0.768836 2.306786 46 1 0 3.137231 -0.299723 -1.477156 47 1 0 7.227838 -0.154798 1.291993 48 1 0 5.298201 0.315212 -2.512082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433317 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518678 4.240063 6.279773 0.000000 5 N 4.941228 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337469 8.666631 3.075649 4.858802 7 N 5.852291 4.488329 6.283997 2.841170 1.350205 8 N 7.008611 4.511430 5.880383 4.799394 2.183564 9 N 9.328494 12.824358 15.686386 9.475076 11.222489 10 C 3.786669 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384906 3.809208 12 C 3.543400 2.883932 6.361716 2.398238 1.445137 13 C 4.970093 2.361557 4.124099 2.411432 2.822549 14 C 3.954061 4.140964 6.358528 2.807208 4.993334 15 C 1.743271 4.157594 7.805693 2.977140 4.290720 16 C 5.210160 1.351983 3.580555 3.719849 3.282635 17 C 6.197010 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251722 9.921507 4.310581 5.664765 19 C 6.520911 2.334081 2.340032 4.850404 4.315311 20 C 7.351535 4.101266 2.349995 4.127287 4.583660 21 C 5.785902 3.399287 5.780877 4.212633 1.338865 22 C 1.710317 5.996437 10.105885 5.029182 5.791502 23 C 7.462297 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626052 11.066766 5.110336 6.666036 25 C 6.972039 4.996910 6.157736 4.057084 2.083992 26 C 4.692397 8.702013 12.365260 6.453780 7.744193 27 C 4.963132 8.060545 11.000165 4.866687 6.835929 28 C 6.063433 9.975090 13.459788 7.382096 8.796620 29 C 6.277312 9.418788 12.211724 6.037235 8.005594 30 C 6.748423 10.301428 13.394037 7.206563 8.917241 31 C 8.171208 11.689770 14.646545 8.435420 10.172183 32 H 2.788452 2.392099 6.060856 3.295995 4.032918 33 H 3.236868 3.872030 7.397232 2.524681 2.072516 34 H 3.184683 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974481 6.910340 2.510428 5.181398 36 H 4.820706 3.960298 5.425584 3.092550 5.111946 37 H 3.909470 4.667690 7.042289 3.831217 5.900321 38 H 5.131453 4.526937 6.302806 0.971615 2.522106 39 H 6.390505 4.478958 4.486537 2.329440 3.892297 40 H 6.938938 2.573578 2.603267 5.817683 4.983140 41 H 8.298887 5.180634 2.589078 4.749571 5.408202 42 H 5.648160 2.990748 5.848349 4.863896 2.123798 43 H 2.442509 6.799891 11.062928 6.058441 6.586801 44 H 7.925270 5.990192 6.566778 4.655633 3.121579 45 H 4.421377 8.664804 12.603433 6.928573 7.922131 46 H 4.892390 7.452199 10.082010 3.978145 6.234190 47 H 6.760357 10.823902 14.448641 8.405949 9.670280 48 H 7.097905 9.901167 12.328094 6.218783 8.363289 6 7 8 9 10 6 N 0.000000 7 N 5.203953 0.000000 8 N 7.028504 2.251491 0.000000 9 N 7.589587 10.927054 13.014389 0.000000 10 C 3.206153 2.955338 4.401937 10.344152 0.000000 11 C 2.479790 4.452506 5.824841 10.010165 1.553489 12 C 3.578275 2.420356 3.594054 10.432291 1.543457 13 C 4.636127 3.281043 4.147211 11.760327 1.526419 14 C 2.980711 5.377087 6.881300 10.012107 2.539390 15 C 1.295247 4.924603 6.456273 8.845377 2.526140 16 C 5.505318 4.074047 4.245517 12.877032 2.557949 17 C 5.434137 3.598495 4.517695 12.113570 2.540576 18 C 1.375802 6.064804 7.816791 6.845028 4.389792 19 C 6.826848 4.960204 4.705554 14.159875 3.846171 20 C 6.768929 4.565593 4.953596 13.457476 3.829727 21 C 6.083343 2.197314 1.321087 12.483863 3.520767 22 C 2.309349 6.452570 7.902794 7.752271 4.739253 23 C 7.345166 5.140498 5.021265 14.397332 4.310282 24 C 2.448499 6.838578 8.750981 5.378753 5.505860 25 C 6.509551 1.320303 1.352110 12.077388 4.057655 26 C 3.734542 7.966538 9.785644 4.820136 6.773420 27 C 2.820550 6.749161 8.844238 4.820512 5.594584 28 C 4.865296 8.865948 10.773573 3.501916 7.877823 29 C 4.202003 7.785704 9.923007 3.501749 6.886164 30 C 5.056047 8.788479 10.840425 2.586257 7.930800 31 C 6.448515 9.941901 12.019453 1.159565 9.250581 32 H 3.318610 4.916900 5.905594 10.905048 2.132823 33 H 3.017998 2.715250 4.196056 9.464813 2.150606 34 H 3.977836 3.295395 3.911182 11.034082 2.194111 35 H 2.727895 5.317447 7.084590 9.207608 2.809715 36 H 4.013346 5.451992 6.765721 10.959745 2.750784 37 H 3.219173 6.383882 7.831071 10.051017 3.485418 38 H 3.790121 2.022814 4.123747 9.716759 1.926986 39 H 5.191695 3.547344 4.890997 11.394913 2.708208 40 H 7.568734 5.763570 5.187620 15.010919 4.704396 41 H 7.498577 5.172827 5.592597 13.845868 4.699421 42 H 6.386837 3.221634 2.148615 13.041046 3.915778 43 H 3.348707 7.281855 8.626943 7.722482 5.747008 44 H 7.239604 2.096557 2.144263 12.325247 4.891237 45 H 4.094909 8.304100 9.957334 5.620079 7.044863 46 H 2.438928 6.065604 8.218475 5.636988 4.838883 47 H 5.828511 9.780626 11.619437 3.483766 8.844221 48 H 4.828559 7.985331 10.187766 3.483556 7.229828 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838911 4.483978 17 C 3.538415 3.649101 1.392205 3.573095 4.871402 18 C 3.659983 4.400707 5.861057 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850104 5.816287 20 C 4.712471 4.803966 2.431742 4.633043 6.126274 21 C 4.793238 2.523257 3.432144 5.994423 5.376858 22 C 3.901948 4.473670 6.137168 4.769690 2.429281 23 C 5.049913 5.066338 2.783879 5.155924 6.497111 24 C 4.919832 5.544269 6.993919 5.289856 3.574053 25 C 5.581896 3.464025 3.998323 6.491618 6.157094 26 C 6.148100 6.641906 8.275840 6.581895 4.716048 27 C 5.193693 5.855514 7.017855 5.293064 4.109099 28 C 7.334743 7.787285 9.377827 7.640360 5.960095 29 C 6.552062 7.126030 8.283790 6.557420 5.490807 30 C 7.512327 8.003220 9.385707 7.633652 6.287951 31 C 8.884028 9.332739 10.683536 8.931521 7.696379 32 H 1.090418 2.802158 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625487 34 H 2.715769 1.085482 2.893255 4.193748 3.015113 35 H 2.153199 4.161217 3.517206 1.086993 2.720285 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427977 2.676908 3.756159 3.736626 39 H 3.718250 3.897209 2.125164 3.560889 4.885709 40 H 5.153940 5.039862 3.415770 5.640879 6.466005 41 H 5.587627 5.716930 3.413998 5.323682 6.974750 42 H 4.944647 2.859099 3.758274 6.230449 5.516778 43 H 4.933407 5.329756 7.130528 5.814567 3.485204 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334655 6.773632 8.533648 6.910545 4.843371 46 H 4.539810 5.299956 6.186302 4.506453 3.702072 47 H 8.272116 8.666208 10.353242 8.623416 6.853539 48 H 7.012048 7.590574 8.540712 6.864715 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743587 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410762 4.182222 6.836624 4.138278 4.804072 22 C 6.631721 7.218613 1.368576 7.985681 8.492370 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887987 7.715248 1.466499 9.231319 9.083542 25 C 4.525750 4.135588 7.347427 5.119584 4.766206 26 C 9.090093 9.062553 2.502870 10.451014 10.430052 27 C 8.091886 7.500327 2.474429 9.379239 8.864557 28 C 10.282358 10.051921 3.768526 11.633217 11.429334 29 C 9.407746 8.663022 3.750569 10.676545 10.014246 30 C 10.429465 9.877697 4.258803 11.740390 11.245480 31 C 11.772341 11.092330 5.685475 13.067216 12.447940 32 H 2.762486 3.830823 4.305384 3.980707 4.797046 33 H 4.117811 4.453458 3.631024 5.440120 5.704010 34 H 2.948164 4.200767 4.651184 4.234478 5.202721 35 H 4.557809 3.782431 4.045015 5.573041 4.940566 36 H 3.381299 2.936640 5.318385 4.156247 3.786663 37 H 4.560109 4.568724 4.300798 5.513611 5.517177 38 H 3.949306 2.842514 4.895522 4.994759 4.151074 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637945 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353269 4.695449 7.065876 4.017496 5.210529 43 H 7.544068 8.250246 2.210291 8.889709 9.512423 44 H 5.393285 4.648547 8.085355 5.858483 5.160749 45 H 9.206273 9.448611 2.733142 10.574184 10.794251 46 H 7.338346 6.552771 2.660253 8.577068 7.901330 47 H 11.206767 11.074434 4.640916 12.568372 12.452178 48 H 9.750355 8.750794 4.615148 10.960728 10.063757 21 22 23 24 25 21 C 0.000000 22 C 6.794376 0.000000 23 C 4.761448 8.801033 0.000000 24 C 7.896397 2.531834 9.738135 0.000000 25 C 2.087146 7.657193 5.202295 8.122601 0.000000 26 C 8.912032 3.017879 11.033327 1.399100 9.211198 27 C 8.141513 3.764935 9.692197 1.398722 8.031973 28 C 9.995362 4.397608 12.129748 2.417550 10.092090 29 C 9.312506 4.943825 10.918382 2.418300 9.024081 30 C 10.181115 5.202204 12.082114 2.792497 10.010482 31 C 11.436386 6.605427 13.347031 4.219189 11.123802 32 H 4.767353 4.221319 4.829448 5.677519 5.908325 33 H 3.238321 3.780975 6.088320 4.662052 3.880037 34 H 2.642336 4.406315 5.187478 5.937517 4.126717 35 H 6.316095 4.846449 5.701645 4.826105 6.494158 36 H 5.972469 5.788611 4.296705 6.344174 6.424796 37 H 6.863824 4.692747 5.909592 5.329502 7.510079 38 H 3.744422 5.590426 5.040340 5.599564 3.221470 39 H 4.668070 7.182956 3.362987 7.318943 4.213311 40 H 4.589983 8.502921 2.156410 9.959656 5.817696 41 H 5.635158 9.353993 2.137023 9.740793 5.274020 42 H 1.077115 6.822362 4.895902 8.238479 3.143558 43 H 7.510341 1.076282 9.768392 2.937898 8.441035 44 H 3.128021 8.504409 5.727344 8.732612 1.077061 45 H 9.000521 2.719317 11.276711 2.156614 9.517915 46 H 7.565228 4.027255 8.792140 2.139464 7.353739 47 H 10.826321 5.055484 13.115514 3.397027 10.980771 48 H 9.686310 5.882192 11.069604 3.398077 9.185526 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060075 7.492661 8.367447 33 H 5.702873 5.016059 6.812668 6.247265 7.051857 34 H 6.926185 6.456182 8.163859 7.768183 8.539973 35 H 6.178242 4.575599 7.103731 5.757286 6.927359 36 H 7.654001 6.268855 8.694869 7.498362 8.630579 37 H 6.517122 5.458913 7.590495 6.699538 7.673563 38 H 6.893223 5.304885 7.759296 6.383250 7.540510 39 H 8.694846 6.926439 9.576412 7.997109 9.269964 40 H 11.122608 10.213015 12.353196 11.537617 12.547789 41 H 11.112820 9.388765 12.037316 10.458733 11.743649 42 H 9.189145 8.637607 10.351353 9.863684 10.662759 43 H 2.908289 4.307747 4.241277 5.305489 5.281415 44 H 9.824014 8.502539 10.603576 9.386977 10.406288 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370121 3.318768 0.000000 34 H 9.909963 2.561311 1.772637 0.000000 35 H 8.162809 3.051400 4.246004 4.686545 0.000000 36 H 9.899764 2.502486 4.719847 4.512909 1.770738 37 H 8.970890 2.478189 4.894800 4.821658 1.768292 38 H 8.713366 4.021779 2.544921 3.482243 3.454397 39 H 10.416465 4.278496 4.487972 4.651811 3.448745 40 H 13.901054 4.516154 6.118425 4.701617 6.456069 41 H 12.881621 5.766058 6.551630 6.204167 5.486914 42 H 11.964008 4.685925 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596262 5.166207 5.904581 44 H 11.432354 6.842597 4.767222 5.174695 7.102938 45 H 4.570285 6.834525 5.858977 6.894100 6.664573 46 H 4.584599 5.546140 4.578379 5.999181 3.685730 47 H 2.667720 8.937572 7.673765 8.976730 8.131239 48 H 2.667347 8.015248 6.766814 8.330695 5.952917 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935350 4.792708 0.000000 39 H 3.061701 4.609042 2.381089 0.000000 40 H 4.977736 6.181759 5.966490 4.938706 0.000000 41 H 4.436610 6.201638 4.705818 2.493313 4.286128 42 H 6.206954 6.988946 4.556936 5.337557 4.233852 43 H 6.830304 5.665772 6.565512 8.234416 9.341149 44 H 7.102117 8.264602 3.738352 4.569106 6.585323 45 H 7.989542 6.769649 7.381963 9.192502 11.158732 46 H 5.410877 4.803174 4.449738 5.924763 9.460694 47 H 9.690131 8.521489 8.766994 10.624905 13.251725 48 H 7.718269 7.075732 6.508746 7.981335 11.877491 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392872 7.468857 0.000000 44 H 5.468301 4.156283 9.291930 0.000000 45 H 11.550389 9.158358 2.244355 10.207841 0.000000 46 H 8.378439 8.120513 4.776500 7.796940 4.282069 47 H 13.082083 11.137486 4.688857 11.499841 2.448299 48 H 10.402236 10.322511 6.323703 9.440409 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066795810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668633799 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 809 239. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000635 -0.000003244 -0.000001980 2 9 0.000000378 -0.000003338 -0.000000914 3 9 0.000000067 0.000000002 -0.000000556 4 8 -0.000000226 0.000001384 0.000000612 5 7 -0.000000737 -0.000001784 0.000003230 6 7 0.000000293 0.000000110 -0.000001354 7 7 -0.000000651 -0.000000158 0.000003862 8 7 -0.000000859 -0.000002343 0.000005160 9 7 -0.000000452 0.000004802 0.000000393 10 6 -0.000000043 -0.000000296 0.000000011 11 6 0.000000425 -0.000000654 -0.000001840 12 6 -0.000000128 -0.000001838 0.000001313 13 6 -0.000000026 -0.000000239 -0.000000062 14 6 0.000000592 0.000001019 -0.000003088 15 6 0.000000508 -0.000001005 -0.000001765 16 6 0.000000285 -0.000001716 -0.000000549 17 6 -0.000000047 0.000001415 0.000000214 18 6 0.000000299 -0.000000651 -0.000001403 19 6 0.000000339 -0.000001705 -0.000000660 20 6 -0.000000114 0.000001519 -0.000000047 21 6 -0.000000594 -0.000002826 0.000003519 22 6 0.000000528 -0.000002486 -0.000001642 23 6 0.000000086 -0.000000087 -0.000000310 24 6 0.000000180 0.000000495 -0.000001001 25 6 -0.000001273 -0.000000431 0.000005189 26 6 0.000000204 -0.000000205 -0.000001001 27 6 -0.000000019 0.000002346 -0.000000594 28 6 0.000000089 0.000000887 -0.000000624 29 6 -0.000000230 0.000003450 -0.000000236 30 6 -0.000000206 0.000002731 -0.000000313 31 6 -0.000000118 0.000003938 0.000000011 32 1 0.000000644 -0.000001812 -0.000002382 33 1 -0.000000227 -0.000001624 0.000001650 34 1 0.000000037 -0.000003149 0.000000776 35 1 0.000000411 0.000002200 -0.000002588 36 1 0.000000607 0.000001330 -0.000003184 37 1 0.000000912 0.000000726 -0.000004425 38 1 -0.000000515 0.000001429 0.000001900 39 1 -0.000000270 0.000002623 0.000000453 40 1 0.000000417 -0.000002926 -0.000001020 41 1 -0.000000249 0.000002770 0.000000221 42 1 -0.000000359 -0.000004171 0.000002999 43 1 0.000000601 -0.000003408 -0.000001675 44 1 -0.000001356 0.000000427 0.000006209 45 1 0.000000405 -0.000001614 -0.000001346 46 1 -0.000000060 0.000002879 -0.000000536 47 1 0.000000159 0.000000354 -0.000000706 48 1 -0.000000339 0.000004875 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000034 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 85 DE= -2.86D-11 DEPred=-1.13D-12 R= 2.54D+01 Trust test= 2.54D+01 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00094 0.00211 0.00328 0.00337 0.00626 Eigenvalues --- 0.00828 0.00995 0.01269 0.01473 0.01611 Eigenvalues --- 0.01730 0.01873 0.01940 0.02119 0.02124 Eigenvalues --- 0.02180 0.02189 0.02210 0.02229 0.02236 Eigenvalues --- 0.02240 0.02246 0.02257 0.02285 0.02295 Eigenvalues --- 0.02304 0.02316 0.02320 0.02334 0.02504 Eigenvalues --- 0.02543 0.02615 0.03167 0.03292 0.04036 Eigenvalues --- 0.04946 0.05142 0.05189 0.05397 0.05628 Eigenvalues --- 0.05673 0.05747 0.06034 0.06458 0.06547 Eigenvalues --- 0.07582 0.08275 0.08640 0.09380 0.12457 Eigenvalues --- 0.14716 0.15235 0.15558 0.15958 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16029 0.16060 0.16085 0.16546 0.17205 Eigenvalues --- 0.18114 0.19981 0.20619 0.21903 0.22179 Eigenvalues --- 0.22751 0.22866 0.23104 0.24019 0.24100 Eigenvalues --- 0.24260 0.24546 0.24770 0.24981 0.25077 Eigenvalues --- 0.25264 0.25896 0.26806 0.27040 0.27907 Eigenvalues --- 0.28675 0.29460 0.29845 0.30375 0.32146 Eigenvalues --- 0.33114 0.33360 0.34206 0.34663 0.34976 Eigenvalues --- 0.35009 0.35054 0.35370 0.35453 0.35824 Eigenvalues --- 0.35933 0.35951 0.35970 0.36029 0.36063 Eigenvalues --- 0.36148 0.36343 0.36491 0.36582 0.36852 Eigenvalues --- 0.37514 0.41433 0.42302 0.42594 0.43037 Eigenvalues --- 0.43551 0.44964 0.45630 0.46409 0.46871 Eigenvalues --- 0.47108 0.47430 0.48001 0.48202 0.48382 Eigenvalues --- 0.48646 0.49431 0.50082 0.51664 0.52811 Eigenvalues --- 0.53615 0.53725 0.55924 0.57368 0.61584 Eigenvalues --- 0.65553 0.66542 1.28507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.72590302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.44383613D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 0.00001 0.00001 -2.88953 D6 -0.81257 0.00000 0.00000 0.00001 0.00001 -0.81256 D7 1.30987 0.00000 0.00000 0.00001 0.00001 1.30988 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00001 -0.00001 -1.01145 D11 1.06432 -0.00000 0.00000 -0.00001 -0.00001 1.06431 D12 3.13147 -0.00000 0.00000 -0.00001 -0.00001 3.13146 D13 1.97096 -0.00000 0.00000 -0.00002 -0.00002 1.97095 D14 -2.23646 -0.00000 0.00000 -0.00002 -0.00002 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00002 -0.00002 -0.16933 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00001 -0.00001 -0.92528 D31 1.22951 -0.00000 0.00000 -0.00001 -0.00001 1.22950 D32 -3.00427 -0.00000 0.00000 -0.00001 -0.00001 -3.00428 D33 -2.98642 -0.00000 0.00000 -0.00001 -0.00001 -2.98643 D34 -0.83164 -0.00000 0.00000 -0.00001 -0.00001 -0.83165 D35 1.21776 -0.00000 0.00000 -0.00001 -0.00001 1.21775 D36 1.16959 -0.00000 0.00000 -0.00001 -0.00001 1.16958 D37 -2.95881 -0.00000 0.00000 -0.00001 -0.00001 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00001 -0.00001 -0.90942 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00001 -0.00001 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00001 -0.00001 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00001 -0.00001 -1.95813 D52 -0.93770 -0.00000 0.00000 -0.00001 -0.00001 -0.93771 D53 2.20358 -0.00000 0.00000 -0.00001 -0.00001 2.20357 D54 1.12645 0.00000 0.00000 -0.00001 -0.00001 1.12644 D55 -0.97295 0.00000 0.00000 -0.00001 -0.00001 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00001 -0.00001 -3.06702 D57 -1.04232 -0.00000 0.00000 -0.00001 -0.00001 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00001 -0.00001 3.14146 D59 1.04740 -0.00000 0.00000 -0.00001 -0.00001 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00001 -0.00001 -3.11335 D61 1.07045 -0.00000 0.00000 -0.00001 -0.00001 1.07044 D62 -1.02361 -0.00000 0.00000 -0.00001 -0.00001 -1.02362 D63 1.84482 -0.00000 0.00000 -0.00001 -0.00001 1.84481 D64 -1.29074 -0.00000 0.00000 -0.00002 -0.00002 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27494 D66 0.87270 -0.00000 0.00000 -0.00002 -0.00002 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96124 -0.00000 0.00000 -0.00002 -0.00002 2.96123 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07004 0.00000 0.00000 0.00003 0.00003 -3.07002 D90 0.07125 0.00000 0.00000 0.00003 0.00003 0.07128 D91 0.07354 0.00000 0.00000 0.00003 0.00003 0.07357 D92 -3.06835 -0.00000 0.00000 0.00002 0.00002 -3.06832 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-7.376322D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746714 -1.564395 2.599789 2 9 0 -3.557549 -0.955213 1.729963 3 9 0 -6.923242 -0.957204 -1.512668 4 8 0 -0.782794 0.323033 -1.210269 5 7 0 -2.190497 1.985946 0.815549 6 7 0 1.565194 -1.041334 0.233712 7 7 0 -1.982650 2.729262 -0.292303 8 7 0 -3.806330 3.454623 0.810989 9 7 0 8.667015 0.760992 -1.745576 10 6 0 -1.503979 -0.181560 -0.113320 11 6 0 -0.863015 -1.542969 0.272761 12 6 0 -1.380934 0.814014 1.059690 13 6 0 -2.968596 -0.394082 -0.487066 14 6 0 -0.774495 -2.470701 -0.935628 15 6 0 0.493441 -1.360946 0.887055 16 6 0 -3.929607 -0.773116 0.443001 17 6 0 -3.407201 -0.213335 -1.795955 18 6 0 2.658355 -0.932568 1.061963 19 6 0 -5.260544 -0.969057 0.133858 20 6 0 -4.733940 -0.399448 -2.159460 21 6 0 -3.286312 2.421614 1.449538 22 6 0 2.399028 -1.179731 2.382819 23 6 0 -5.637135 -0.774516 -1.182874 24 6 0 3.955758 -0.572923 0.480568 25 6 0 -2.976704 3.597029 -0.247143 26 6 0 5.120974 -0.528732 1.253744 27 6 0 4.036985 -0.265438 -0.881518 28 6 0 6.333036 -0.185329 0.687619 29 6 0 5.244350 0.078587 -1.459339 30 6 0 6.401083 0.120822 -0.675783 31 6 0 7.651099 0.474158 -1.265752 32 1 0 -1.516346 -1.984662 1.025807 33 1 0 -0.338606 1.115800 1.145200 34 1 0 -1.705220 0.377044 1.998927 35 1 0 -0.101484 -2.047667 -1.677013 36 1 0 -1.756163 -2.607080 -1.386144 37 1 0 -0.393817 -3.444371 -0.632688 38 1 0 -1.026782 1.259156 -1.300710 39 1 0 -2.679444 0.074542 -2.539651 40 1 0 -5.971758 -1.258744 0.891652 41 1 0 -5.066906 -0.258359 -3.176686 42 1 0 -3.653759 1.967964 2.354723 43 1 0 3.073739 -1.158448 3.221087 44 1 0 -3.098704 4.356363 -1.001190 45 1 0 5.086053 -0.768870 2.306772 46 1 0 3.137229 -0.299693 -1.477151 47 1 0 7.227859 -0.154856 1.291969 48 1 0 5.298201 0.315217 -2.512087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433326 0.000000 3 F 8.724059 4.673601 0.000000 4 O 4.518664 4.240064 6.279773 0.000000 5 N 4.941218 3.369777 6.040000 2.975037 0.000000 6 N 2.557699 5.337478 8.666629 3.075650 4.858824 7 N 5.852274 4.488342 6.284009 2.841171 1.350205 8 N 7.008606 4.511436 5.880369 4.799387 2.183564 9 N 9.328494 12.824379 15.686382 9.475086 11.222542 10 C 3.786662 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119200 6.344859 2.384906 3.809209 12 C 3.543391 2.883935 6.361715 2.398238 1.445137 13 C 4.970094 2.361557 4.124099 2.411432 2.822548 14 C 3.954067 4.140950 6.358516 2.807213 4.993334 15 C 1.743272 4.157599 7.805694 2.977135 4.290725 16 C 5.210167 1.351983 3.580556 3.719849 3.282639 17 C 6.197010 3.606257 3.605016 2.741939 3.624522 18 C 2.533473 6.251736 9.921509 4.310578 5.664787 19 C 6.520920 2.334081 2.340033 4.850404 4.315314 20 C 7.351538 4.101266 2.349995 4.127286 4.583654 21 C 5.785900 3.399290 5.780860 4.212626 1.338865 22 C 1.710317 5.996452 10.105892 5.029172 5.791509 23 C 7.462304 3.583566 1.340227 4.976946 4.846975 24 C 3.971408 7.626068 11.066766 5.110337 6.666069 25 C 6.972026 4.996922 6.157740 4.057080 2.083992 26 C 4.692397 8.702036 12.365264 6.453785 7.744238 27 C 4.963131 8.060556 11.000158 4.866688 6.835956 28 C 6.063433 9.975113 13.459791 7.382104 8.796671 29 C 6.277312 9.418801 12.211716 6.037239 8.005628 30 C 6.748423 10.301447 13.394034 7.206570 8.917286 31 C 8.171208 11.689790 14.646541 8.435429 10.172233 32 H 2.788455 2.392093 6.060862 3.295996 4.032916 33 H 3.236849 3.872033 7.397232 2.524682 2.072516 34 H 3.184682 2.297471 6.429562 3.339570 2.055345 35 H 4.386801 4.974468 6.910319 2.510429 5.181397 36 H 4.820710 3.960275 5.425570 3.092562 5.111945 37 H 3.909480 4.667679 7.042283 3.831219 5.900321 38 H 5.131434 4.526940 6.302811 0.971615 2.522104 39 H 6.390502 4.478958 4.486537 2.329439 3.892287 40 H 6.938949 2.573577 2.603268 5.817683 4.983145 41 H 8.298889 5.180633 2.589078 4.749571 5.408195 42 H 5.648166 2.990744 5.848319 4.863888 2.123797 43 H 2.442509 6.799908 11.062937 6.058429 6.586806 44 H 7.925254 5.990206 6.566788 4.655631 3.121579 45 H 4.421378 8.664830 12.603442 6.928578 7.922180 46 H 4.892390 7.452204 10.081997 3.978140 6.234203 47 H 6.760357 10.823929 14.448647 8.405958 9.670338 48 H 7.097905 9.901176 12.328080 6.218786 8.363318 6 7 8 9 10 6 N 0.000000 7 N 5.203968 0.000000 8 N 7.028524 2.251491 0.000000 9 N 7.589587 10.927098 13.014455 0.000000 10 C 3.206160 2.955342 4.401931 10.344167 0.000000 11 C 2.479790 4.452509 5.824837 10.010164 1.553489 12 C 3.578298 2.420356 3.594053 10.432334 1.543457 13 C 4.636130 3.281051 4.147201 11.760336 1.526419 14 C 2.980704 5.377092 6.881291 10.012092 2.539390 15 C 1.295247 4.924603 6.456278 8.845377 2.526141 16 C 5.505323 4.074060 4.245514 12.877043 2.557949 17 C 5.434136 3.598498 4.517675 12.113568 2.540575 18 C 1.375802 6.064814 7.816815 6.845029 4.389798 19 C 6.826851 4.960218 4.705549 14.159882 3.846171 20 C 6.768927 4.565599 4.953574 13.457470 3.829727 21 C 6.083366 2.197314 1.321087 12.483928 3.520760 22 C 2.309349 6.452566 7.902807 7.752271 4.739253 23 C 7.345165 5.140510 5.021251 14.397331 4.310281 24 C 2.448499 6.838600 8.751018 5.378753 5.505870 25 C 6.509567 1.320303 1.352110 12.077442 4.057655 26 C 3.734541 7.966572 9.785700 4.820136 6.773433 27 C 2.820550 6.749179 8.844266 4.820512 5.594591 28 C 4.865295 8.865987 10.773636 3.501916 7.877838 29 C 4.202004 7.785729 9.923045 3.501749 6.886174 30 C 5.056047 8.788515 10.840480 2.586257 7.930813 31 C 6.448515 9.941942 12.019514 1.159565 9.250595 32 H 3.318609 4.916902 5.905590 10.905045 2.132824 33 H 3.018027 2.715245 4.196058 9.464866 2.150607 34 H 3.977862 3.295395 3.911183 11.034128 2.194111 35 H 2.727891 5.317449 7.084578 9.207597 2.809712 36 H 4.013341 5.452003 6.765710 10.959733 2.750786 37 H 3.219156 6.383886 7.831065 10.050984 3.485418 38 H 3.790124 2.022815 4.123741 9.716778 1.926986 39 H 5.191693 3.547342 4.890972 11.394907 2.708208 40 H 7.568737 5.763585 5.187621 15.010929 4.704396 41 H 7.498574 5.172830 5.592570 13.845856 4.699421 42 H 6.386864 3.221634 2.148615 13.041116 3.915769 43 H 3.348707 7.281846 8.626956 7.722482 5.747007 44 H 7.239617 2.096558 2.144263 12.325297 4.891238 45 H 4.094907 8.304136 9.957396 5.620080 7.044877 46 H 2.438930 6.065608 8.218485 5.636988 4.838885 47 H 5.828510 9.780671 11.619510 3.483766 8.844238 48 H 4.828560 7.985352 10.187797 3.483556 7.229836 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054117 0.000000 15 C 1.500154 2.876375 3.848212 2.482216 0.000000 16 C 3.166330 3.065130 1.390048 3.838899 4.483980 17 C 3.538417 3.649098 1.392205 3.573094 4.871402 18 C 3.659982 4.400728 5.861061 4.259188 2.213810 19 C 4.436996 4.368969 2.443189 4.850090 5.816290 20 C 4.712473 4.803964 2.431742 4.633039 6.126274 21 C 4.793235 2.523257 3.432131 5.994413 5.376865 22 C 3.901949 4.473678 6.137171 4.769690 2.429281 23 C 5.049913 5.066337 2.783879 5.155913 6.497112 24 C 4.919832 5.544299 6.993925 5.289846 3.574053 25 C 5.581896 3.464025 3.998324 6.491616 6.157095 26 C 6.148099 6.641944 8.275850 6.581881 4.716047 27 C 5.193692 5.855540 7.017856 5.293057 4.109099 28 C 7.334742 7.787327 9.377837 7.640345 5.960095 29 C 6.552062 7.126060 8.283792 6.557411 5.490807 30 C 7.512326 8.003259 9.385713 7.633638 6.287951 31 C 8.884028 9.332780 10.683544 8.931507 7.696379 32 H 1.090418 2.802154 2.632064 2.152628 2.108913 33 H 2.846965 1.088501 3.443963 4.169273 2.625493 34 H 2.715771 1.085482 2.893253 4.193747 3.015125 35 H 2.153199 4.161220 3.517194 1.086993 2.720288 36 H 2.163796 4.222178 2.678749 1.088685 3.432346 37 H 2.157618 4.687471 3.994366 1.088450 2.727179 38 H 3.217847 2.427975 2.676911 3.756164 3.736620 39 H 3.718255 3.897204 2.125164 3.560896 4.885708 40 H 5.153937 5.039864 3.415770 5.640862 6.466008 41 H 5.587630 5.716927 3.413998 5.323681 6.974750 42 H 4.944641 2.859099 3.758254 6.230435 5.516789 43 H 4.933408 5.329761 7.130531 5.814568 3.485205 44 H 6.436100 4.443669 4.779956 7.212145 7.011176 45 H 6.334653 6.773673 8.533660 6.910529 4.843370 46 H 4.539810 5.299972 6.186298 4.506452 3.702073 47 H 8.272114 8.666254 10.353255 8.623398 6.853539 48 H 7.012048 7.590601 8.540711 6.864707 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618896 6.743586 0.000000 19 C 1.380346 2.780320 7.973185 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410755 4.182200 6.836653 4.138268 4.804049 22 C 6.631730 7.218612 1.368576 7.985690 8.492371 23 C 2.357779 2.379790 8.595315 1.383275 1.382085 24 C 7.887996 7.715246 1.466499 9.231325 9.083540 25 C 4.525758 4.135580 7.347441 5.119593 4.766200 26 C 9.090107 9.062555 2.502869 10.451026 10.430053 27 C 8.091889 7.500321 2.474429 9.379239 8.864548 28 C 10.282372 10.051922 3.768525 11.633228 11.429333 29 C 9.407751 8.663016 3.750569 10.676546 10.014237 30 C 10.429475 9.877695 4.258803 11.740396 11.245475 31 C 11.772352 11.092328 5.685475 13.067222 12.447934 32 H 2.762487 3.830832 4.305384 3.980710 4.797055 33 H 4.117812 4.453456 3.631049 5.440121 5.704008 34 H 2.948165 4.200764 4.651212 4.234478 5.202717 35 H 4.557792 3.782418 4.045014 5.573021 4.940549 36 H 3.381280 2.936645 5.318382 4.156226 3.786662 37 H 4.560101 4.568727 4.300785 5.513602 5.517178 38 H 3.949310 2.842515 4.895519 4.994764 4.151077 39 H 3.343298 1.079623 6.517514 3.859900 2.142466 40 H 2.146509 3.859154 8.637953 1.078886 3.402921 41 H 3.828910 2.159413 8.837440 3.391502 1.079593 42 H 3.353251 4.695422 7.065911 4.017474 5.210497 43 H 7.544078 8.250245 2.210291 8.889721 9.512425 44 H 5.393296 4.648544 8.085364 5.858497 5.160748 45 H 9.206290 9.448616 2.733142 10.574200 10.794255 46 H 7.338344 6.552759 2.660254 8.577062 7.901316 47 H 11.206785 11.074438 4.640916 12.568387 12.452181 48 H 9.750357 8.750785 4.615148 10.960725 10.063744 21 22 23 24 25 21 C 0.000000 22 C 6.794394 0.000000 23 C 4.761430 8.801039 0.000000 24 C 7.896438 2.531834 9.738136 0.000000 25 C 2.087146 7.657194 5.202297 8.122628 0.000000 26 C 8.912089 3.017880 11.033333 1.399100 9.211241 27 C 8.141545 3.764934 9.692192 1.398722 8.031993 28 C 9.995426 4.397609 12.129753 2.417551 10.092139 29 C 9.312547 4.943824 10.918376 2.418300 9.024111 30 C 10.181171 5.202204 12.082113 2.792497 10.010526 31 C 11.436448 6.605427 13.347030 4.219189 11.123851 32 H 4.767347 4.221320 4.829455 5.677518 5.908326 33 H 3.238324 3.780979 6.088320 4.662090 3.880035 34 H 2.642338 4.406333 5.187476 5.937552 4.126718 35 H 6.316085 4.846452 5.701625 4.826100 6.494152 36 H 5.972455 5.788611 4.296691 6.344167 6.424797 37 H 6.863817 4.692745 5.909587 5.329481 7.510078 38 H 3.744416 5.590413 5.040344 5.599569 3.221467 39 H 4.668047 7.182951 3.362987 7.318937 4.213297 40 H 4.589978 8.502933 2.156410 9.959664 5.817708 41 H 5.635132 9.353992 2.137023 9.740786 5.274010 42 H 1.077115 6.822390 4.895873 8.238526 3.143558 43 H 7.510359 1.076282 9.768399 2.937898 8.441033 44 H 3.128021 8.504405 5.727352 8.732634 1.077061 45 H 9.000585 2.719318 11.276720 2.156614 9.517962 46 H 7.565243 4.027254 8.792129 2.139464 7.353743 47 H 10.826394 5.055485 13.115521 3.397027 10.980829 48 H 9.686343 5.882191 11.069594 3.398077 9.185549 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381130 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447013 2.446711 1.426692 32 H 6.798948 6.118260 8.060072 7.492660 8.367445 33 H 5.702919 5.016094 6.812718 6.247306 7.051905 34 H 6.926229 6.456211 8.163906 7.768217 8.540015 35 H 6.178233 4.575595 7.103720 5.757280 6.927350 36 H 7.653989 6.268852 8.694856 7.498356 8.630569 37 H 6.517093 5.458896 7.590463 6.699516 7.673534 38 H 6.893234 5.304889 7.759311 6.383259 7.540524 39 H 8.694844 6.926429 9.576409 7.997099 9.269958 40 H 11.122622 10.213017 12.353210 11.537620 12.547798 41 H 11.112817 9.388752 12.037311 10.458719 11.743639 42 H 9.189211 8.637643 10.351425 9.863729 10.662821 43 H 2.908290 4.307746 4.241278 5.305488 5.281415 44 H 9.824051 8.502554 10.603620 9.387002 10.406327 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764173 0.000000 33 H 8.370172 3.318763 0.000000 34 H 9.910008 2.561306 1.772637 0.000000 35 H 8.162798 3.051400 4.246014 4.686548 0.000000 36 H 9.899752 2.502484 4.719852 4.512904 1.770738 37 H 8.970859 2.478191 4.894803 4.821659 1.768292 38 H 8.713383 4.021779 2.544919 3.482241 3.454397 39 H 10.416459 4.278505 4.487969 4.651807 3.448738 40 H 13.901063 4.516154 6.118427 4.701617 6.456048 41 H 12.881610 5.766068 6.551628 6.204163 5.486899 42 H 11.964076 4.685916 3.630340 2.540556 6.708118 43 H 6.614329 5.154684 4.596261 5.166224 5.904586 44 H 11.432399 6.842599 4.767219 5.174696 7.102933 45 H 4.570286 6.834521 5.859023 6.894147 6.664563 46 H 4.584599 5.546141 4.578403 5.999200 3.685732 47 H 2.667720 8.937569 7.673819 8.976781 8.131226 48 H 2.667347 8.015247 6.766851 8.330725 5.952912 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935363 4.792710 0.000000 39 H 3.061719 4.609051 2.381088 0.000000 40 H 4.977710 6.181747 5.966495 4.938706 0.000000 41 H 4.436614 6.201641 4.705820 2.493313 4.286128 42 H 6.206931 6.988936 4.556930 5.337530 4.233833 43 H 6.830305 5.665772 6.565496 8.234409 9.341164 44 H 7.102123 8.264603 3.738350 4.569095 6.585341 45 H 7.989528 6.769616 7.381975 9.192502 11.158750 46 H 5.410879 4.803166 4.449734 5.924749 9.460690 47 H 9.690116 8.521453 8.767012 10.624904 13.251743 48 H 7.718266 7.075713 6.508753 7.981323 11.877490 41 42 43 44 45 41 H 0.000000 42 H 6.127804 0.000000 43 H 10.392871 7.468887 0.000000 44 H 5.468296 4.156282 9.291922 0.000000 45 H 11.550389 9.158432 2.244359 10.207882 0.000000 46 H 8.378422 8.120533 4.776498 7.796939 4.282069 47 H 13.082080 11.137568 4.688859 11.499894 2.448300 48 H 10.402217 10.322548 6.323702 9.440428 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900748 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4059923438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3661761366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2437. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3391 3103. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3500. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000642 -0.000003297 -0.000002146 2 9 0.000000419 -0.000003326 -0.000000714 3 9 0.000000234 0.000000020 -0.000000447 4 8 -0.000000201 0.000001362 0.000000683 5 7 -0.000000184 -0.000001728 0.000002557 6 7 0.000000376 0.000000197 -0.000001434 7 7 -0.000001034 -0.000000237 0.000003995 8 7 -0.000001067 -0.000001964 0.000004890 9 7 -0.000000341 0.000004855 0.000000324 10 6 0.000000180 -0.000000312 -0.000000012 11 6 0.000000391 -0.000000439 -0.000001826 12 6 -0.000000226 -0.000001740 0.000001384 13 6 0.000000110 -0.000000149 -0.000000267 14 6 0.000000642 0.000000937 -0.000003134 15 6 0.000000363 -0.000001122 -0.000001632 16 6 0.000000091 -0.000001813 -0.000000421 17 6 -0.000000245 0.000001383 0.000000053 18 6 0.000000282 -0.000000687 -0.000001340 19 6 0.000000246 -0.000001692 -0.000000698 20 6 -0.000000132 0.000001464 0.000000145 21 6 -0.000000614 -0.000002893 0.000003897 22 6 0.000000580 -0.000002485 -0.000001625 23 6 0.000000042 0.000000001 -0.000000663 24 6 0.000000252 0.000000514 -0.000000929 25 6 -0.000000949 -0.000000681 0.000005303 26 6 0.000000276 -0.000000201 -0.000001075 27 6 -0.000000061 0.000002329 -0.000000599 28 6 0.000000065 0.000000920 -0.000000664 29 6 -0.000000162 0.000003439 -0.000000241 30 6 -0.000000026 0.000002765 -0.000000268 31 6 -0.000000459 0.000003835 0.000000200 32 1 0.000000624 -0.000001804 -0.000002362 33 1 -0.000000297 -0.000001633 0.000001663 34 1 0.000000035 -0.000003225 0.000000805 35 1 0.000000431 0.000002207 -0.000002596 36 1 0.000000610 0.000001345 -0.000003176 37 1 0.000000905 0.000000731 -0.000004420 38 1 -0.000000522 0.000001419 0.000001911 39 1 -0.000000296 0.000002574 0.000000506 40 1 0.000000388 -0.000002916 -0.000001007 41 1 -0.000000213 0.000002754 0.000000277 42 1 -0.000000436 -0.000004256 0.000003217 43 1 0.000000587 -0.000003386 -0.000001712 44 1 -0.000001379 0.000000422 0.000006208 45 1 0.000000401 -0.000001592 -0.000001369 46 1 -0.000000092 0.000002850 -0.000000560 47 1 0.000000104 0.000000379 -0.000000745 48 1 -0.000000343 0.000004875 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000056 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 86 DE= 1.36D-12 DEPred=-7.38D-12 R=-1.85D-01 Trust test=-1.85D-01 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00228 0.00326 0.00354 0.00628 Eigenvalues --- 0.00821 0.00994 0.01276 0.01469 0.01611 Eigenvalues --- 0.01709 0.01874 0.01952 0.02120 0.02124 Eigenvalues --- 0.02181 0.02189 0.02210 0.02229 0.02236 Eigenvalues --- 0.02242 0.02245 0.02257 0.02285 0.02294 Eigenvalues --- 0.02305 0.02316 0.02320 0.02334 0.02507 Eigenvalues --- 0.02544 0.02625 0.03170 0.03293 0.04038 Eigenvalues --- 0.04933 0.05142 0.05183 0.05379 0.05608 Eigenvalues --- 0.05672 0.05746 0.06032 0.06422 0.06552 Eigenvalues --- 0.07569 0.08271 0.08632 0.09369 0.12415 Eigenvalues --- 0.14654 0.15218 0.15562 0.15946 0.15988 Eigenvalues --- 0.16001 0.16002 0.16004 0.16004 0.16010 Eigenvalues --- 0.16029 0.16060 0.16083 0.16507 0.17216 Eigenvalues --- 0.18111 0.19990 0.20706 0.21915 0.22188 Eigenvalues --- 0.22718 0.22857 0.23113 0.23979 0.24090 Eigenvalues --- 0.24263 0.24562 0.24772 0.24983 0.25080 Eigenvalues --- 0.25270 0.25895 0.26774 0.27050 0.27871 Eigenvalues --- 0.28692 0.29445 0.29855 0.30443 0.32125 Eigenvalues --- 0.33116 0.33352 0.34209 0.34667 0.34975 Eigenvalues --- 0.35010 0.35053 0.35377 0.35454 0.35816 Eigenvalues --- 0.35935 0.35948 0.35973 0.36029 0.36062 Eigenvalues --- 0.36147 0.36331 0.36488 0.36563 0.36860 Eigenvalues --- 0.37538 0.41454 0.42330 0.42593 0.43042 Eigenvalues --- 0.43553 0.44946 0.45576 0.46402 0.46914 Eigenvalues --- 0.47116 0.47451 0.47974 0.48206 0.48395 Eigenvalues --- 0.48612 0.49430 0.50106 0.51676 0.52786 Eigenvalues --- 0.53607 0.53722 0.55925 0.57380 0.61605 Eigenvalues --- 0.65517 0.66576 1.28461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-4.45560536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.69196879D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00001 0.00001 -3.13051 D3 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00001 -0.00001 -2.88953 D6 -0.81256 -0.00000 0.00000 -0.00001 -0.00001 -0.81257 D7 1.30988 -0.00000 0.00000 -0.00001 -0.00001 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01145 0.00000 0.00000 0.00001 0.00001 -1.01144 D11 1.06431 0.00000 0.00000 0.00001 0.00001 1.06433 D12 3.13146 0.00000 0.00000 0.00001 0.00001 3.13147 D13 1.97095 0.00000 0.00000 0.00002 0.00002 1.97097 D14 -2.23647 0.00000 0.00000 0.00002 0.00002 -2.23646 D15 -0.16933 0.00000 0.00000 0.00002 0.00002 -0.16931 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00001 -0.00001 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92528 0.00000 0.00000 0.00001 0.00001 -0.92527 D31 1.22950 0.00000 0.00000 0.00001 0.00001 1.22951 D32 -3.00428 -0.00000 0.00000 0.00001 0.00001 -3.00427 D33 -2.98643 0.00000 0.00000 0.00001 0.00001 -2.98642 D34 -0.83165 0.00000 0.00000 0.00001 0.00001 -0.83164 D35 1.21775 0.00000 0.00000 0.00001 0.00001 1.21777 D36 1.16958 0.00000 0.00000 0.00001 0.00001 1.16959 D37 -2.95882 0.00000 0.00000 0.00001 0.00001 -2.95881 D38 -0.90942 0.00000 0.00000 0.00001 0.00001 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00001 0.00001 -3.04000 D49 0.10127 0.00000 0.00000 0.00001 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00001 0.00001 1.18378 D51 -1.95813 0.00000 0.00000 0.00001 0.00001 -1.95812 D52 -0.93771 0.00000 0.00000 0.00001 0.00001 -0.93770 D53 2.20357 0.00000 0.00000 0.00001 0.00001 2.20358 D54 1.12644 -0.00000 0.00000 0.00001 0.00001 1.12645 D55 -0.97295 -0.00000 0.00000 0.00001 0.00001 -0.97295 D56 -3.06702 -0.00000 0.00000 0.00001 0.00001 -3.06701 D57 -1.04233 0.00000 0.00000 0.00001 0.00001 -1.04232 D58 3.14146 0.00000 0.00000 0.00001 0.00001 3.14147 D59 1.04740 0.00000 0.00000 0.00001 0.00001 1.04741 D60 -3.11335 0.00000 0.00000 0.00001 0.00001 -3.11334 D61 1.07044 0.00000 0.00000 0.00001 0.00001 1.07045 D62 -1.02362 0.00000 0.00000 0.00001 0.00001 -1.02361 D63 1.84481 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29075 0.00000 0.00000 0.00002 0.00002 -1.29073 D65 -2.27494 0.00000 0.00000 0.00002 0.00002 -2.27492 D66 0.87269 0.00000 0.00000 0.00002 0.00002 0.87271 D67 -0.18639 0.00000 0.00000 0.00002 0.00002 -0.18638 D68 2.96123 0.00000 0.00000 0.00002 0.00002 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00004 -0.00004 -3.07006 D90 0.07128 -0.00000 0.00000 -0.00004 -0.00004 0.07124 D91 0.07357 -0.00000 0.00000 -0.00004 -0.00004 0.07353 D92 -3.06832 -0.00000 0.00000 -0.00004 -0.00004 -3.06836 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.524811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746706 -1.564448 2.599771 2 9 0 -3.557540 -0.955192 1.729970 3 9 0 -6.923259 -0.957174 -1.512633 4 8 0 -0.782797 0.323010 -1.210292 5 7 0 -2.190467 1.985940 0.815537 6 7 0 1.565187 -1.041345 0.233704 7 7 0 -1.982636 2.729245 -0.292325 8 7 0 -3.806280 3.454640 0.811004 9 7 0 8.667001 0.761054 -1.745544 10 6 0 -1.503977 -0.181574 -0.113335 11 6 0 -0.863021 -1.542987 0.272744 12 6 0 -1.380911 0.814001 1.059671 13 6 0 -2.968599 -0.394084 -0.487068 14 6 0 -0.774505 -2.470718 -0.935647 15 6 0 0.493434 -1.360973 0.887040 16 6 0 -3.929607 -0.773101 0.443010 17 6 0 -3.407212 -0.213345 -1.795956 18 6 0 2.658346 -0.932587 1.061957 19 6 0 -5.260549 -0.969030 0.133879 20 6 0 -4.733956 -0.399447 -2.159448 21 6 0 -3.286261 2.421628 1.449548 22 6 0 2.399018 -1.179772 2.382809 23 6 0 -5.637148 -0.774497 -1.182852 24 6 0 3.955749 -0.572924 0.480571 25 6 0 -2.976676 3.597026 -0.247148 26 6 0 5.120955 -0.528695 1.253759 27 6 0 4.036984 -0.265462 -0.881519 28 6 0 6.333016 -0.185275 0.687642 29 6 0 5.244348 0.078579 -1.459334 30 6 0 6.401071 0.120853 -0.675765 31 6 0 7.651086 0.474207 -1.265726 32 1 0 -1.516356 -1.984676 1.025789 33 1 0 -0.338580 1.115778 1.145169 34 1 0 -1.705191 0.377036 1.998913 35 1 0 -0.101485 -2.047690 -1.677027 36 1 0 -1.756172 -2.607085 -1.386168 37 1 0 -0.393840 -3.444393 -0.632706 38 1 0 -1.026782 1.259134 -1.300736 39 1 0 -2.679459 0.074518 -2.539659 40 1 0 -5.971759 -1.258703 0.891681 41 1 0 -5.066928 -0.258364 -3.176672 42 1 0 -3.653694 1.967990 2.354745 43 1 0 3.073729 -1.158502 3.221079 44 1 0 -3.098683 4.356356 -1.001198 45 1 0 5.086027 -0.768811 2.306792 46 1 0 3.137236 -0.299746 -1.477162 47 1 0 7.227830 -0.154770 1.292001 48 1 0 5.298206 0.315191 -2.512085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433315 0.000000 3 F 8.724048 4.673601 0.000000 4 O 4.518679 4.240064 6.279774 0.000000 5 N 4.941227 3.369767 6.040001 2.975038 0.000000 6 N 2.557699 5.337468 8.666631 3.075649 4.858798 7 N 5.852292 4.488326 6.283995 2.841169 1.350205 8 N 7.008610 4.511428 5.880386 4.799395 2.183564 9 N 9.328494 12.824356 15.686388 9.475076 11.222482 10 C 3.786669 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119206 6.344859 2.384906 3.809208 12 C 3.543400 2.883931 6.361716 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822549 14 C 3.954060 4.140968 6.358530 2.807208 4.993335 15 C 1.743271 4.157593 7.805692 2.977141 4.290718 16 C 5.210159 1.351983 3.580555 3.719849 3.282634 17 C 6.197010 3.606257 3.605016 2.741939 3.624530 18 C 2.533473 6.251719 9.921506 4.310581 5.664760 19 C 6.520909 2.334081 2.340032 4.850404 4.315311 20 C 7.351534 4.101266 2.349995 4.127287 4.583661 21 C 5.785900 3.399285 5.780880 4.212634 1.338865 22 C 1.710317 5.996434 10.105883 5.029183 5.791498 23 C 7.462295 3.583567 1.340227 4.976947 4.846976 24 C 3.971408 7.626049 11.066767 5.110336 6.666030 25 C 6.972039 4.996908 6.157736 4.057084 2.083992 26 C 4.692396 8.702008 12.365258 6.453777 7.744179 27 C 4.963132 8.060546 11.000168 4.866691 6.835931 28 C 6.063433 9.975085 13.459787 7.382094 8.796607 29 C 6.277312 9.418788 12.211727 6.037238 8.005594 30 C 6.748423 10.301425 13.394039 7.206563 8.917234 31 C 8.171208 11.689767 14.646547 8.435420 10.172175 32 H 2.788451 2.392100 6.060854 3.295995 4.032918 33 H 3.236869 3.872029 7.397232 2.524680 2.072516 34 H 3.184680 2.297468 6.429565 3.339570 2.055345 35 H 4.386792 4.974485 6.910345 2.510428 5.181398 36 H 4.820706 3.960303 5.425587 3.092548 5.111947 37 H 3.909468 4.667693 7.042290 3.831217 5.900321 38 H 5.131455 4.526936 6.302806 0.971615 2.522106 39 H 6.390505 4.478958 4.486537 2.329440 3.892299 40 H 6.938936 2.573578 2.603267 5.817683 4.983139 41 H 8.298885 5.180634 2.589078 4.749571 5.408204 42 H 5.648156 2.990749 5.848355 4.863897 2.123798 43 H 2.442509 6.799887 11.062926 6.058442 6.586798 44 H 7.925270 5.990189 6.566776 4.655634 3.121579 45 H 4.421378 8.664797 12.603430 6.928568 7.922112 46 H 4.892390 7.452202 10.082015 3.978153 6.234199 47 H 6.760357 10.823895 14.448639 8.405945 9.670263 48 H 7.097906 9.901168 12.328099 6.218788 8.363294 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028500 2.251491 0.000000 9 N 7.589587 10.927048 13.014380 0.000000 10 C 3.206152 2.955337 4.401937 10.344150 0.000000 11 C 2.479791 4.452506 5.824841 10.010165 1.553489 12 C 3.578271 2.420356 3.594054 10.432285 1.543457 13 C 4.636127 3.281041 4.147213 11.760327 1.526419 14 C 2.980713 5.377086 6.881301 10.012109 2.539391 15 C 1.295247 4.924602 6.456272 8.845377 2.526140 16 C 5.505318 4.074044 4.245517 12.877031 2.557949 17 C 5.434138 3.598494 4.517699 12.113572 2.540576 18 C 1.375802 6.064801 7.816785 6.845029 4.389791 19 C 6.826848 4.960201 4.705555 14.159875 3.846171 20 C 6.768930 4.565592 4.953600 13.457479 3.829727 21 C 6.083339 2.197314 1.321087 12.483854 3.520768 22 C 2.309349 6.452569 7.902789 7.752271 4.739252 23 C 7.345166 5.140496 5.021268 14.397334 4.310282 24 C 2.448499 6.838574 8.750974 5.378753 5.505859 25 C 6.509548 1.320303 1.352110 12.077381 4.057655 26 C 3.734543 7.966526 9.785628 4.820136 6.773415 27 C 2.820549 6.749166 8.844240 4.820512 5.594586 28 C 4.865297 8.865936 10.773557 3.501916 7.877819 29 C 4.202003 7.785707 9.923008 3.501749 6.886165 30 C 5.056047 8.788474 10.840417 2.586257 7.930799 31 C 6.448515 9.941896 12.019444 1.159565 9.250580 32 H 3.318611 4.916899 5.905594 10.905048 2.132823 33 H 3.017992 2.715250 4.196056 9.464805 2.150606 34 H 3.977831 3.295395 3.911182 11.034074 2.194111 35 H 2.727895 5.317446 7.084592 9.207610 2.809716 36 H 4.013347 5.451990 6.765724 10.959747 2.750784 37 H 3.219175 6.383881 7.831073 10.051022 3.485418 38 H 3.790120 2.022814 4.123748 9.716757 1.926986 39 H 5.191696 3.547344 4.891001 11.394916 2.708208 40 H 7.568734 5.763567 5.187620 15.010919 4.704396 41 H 7.498578 5.172826 5.592602 13.845872 4.699421 42 H 6.386832 3.221634 2.148615 13.041035 3.915779 43 H 3.348707 7.281855 8.626938 7.722482 5.747008 44 H 7.239602 2.096557 2.144263 12.325241 4.891237 45 H 4.094910 8.304083 9.957311 5.620079 7.044857 46 H 2.438927 6.065617 8.218487 5.636988 4.838888 47 H 5.828511 9.780610 11.619415 3.483766 8.844216 48 H 4.828558 7.985340 10.187773 3.483556 7.229832 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054125 0.000000 15 C 1.500153 2.876367 3.848210 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838914 4.483977 17 C 3.538414 3.649101 1.392205 3.573095 4.871402 18 C 3.659983 4.400702 5.861056 4.259195 2.213810 19 C 4.436999 4.368968 2.443189 4.850107 5.816287 20 C 4.712471 4.803967 2.431742 4.633044 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376857 22 C 3.901948 4.473667 6.137167 4.769690 2.429281 23 C 5.049914 5.066339 2.783879 5.155926 6.497111 24 C 4.919833 5.544263 6.993919 5.289858 3.574053 25 C 5.581896 3.464025 3.998323 6.491618 6.157094 26 C 6.148101 6.641894 8.275837 6.581900 4.716048 27 C 5.193693 5.855514 7.017858 5.293063 4.109099 28 C 7.334744 7.787274 9.377824 7.640365 5.960095 29 C 6.552062 7.126029 8.283792 6.557420 5.490807 30 C 7.512327 8.003214 9.385706 7.633654 6.287952 31 C 8.884029 9.332733 10.683536 8.931524 7.696380 32 H 1.090418 2.802158 2.632058 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169266 2.625485 34 H 2.715769 1.085482 2.893255 4.193748 3.015110 35 H 2.153199 4.161217 3.517209 1.086993 2.720285 36 H 2.163796 4.222178 2.678757 1.088685 3.432346 37 H 2.157618 4.687470 3.994369 1.088450 2.727182 38 H 3.217847 2.427977 2.676908 3.756159 3.736627 39 H 3.718250 3.897210 2.125164 3.560888 4.885709 40 H 5.153941 5.039862 3.415770 5.640883 6.466004 41 H 5.587626 5.716931 3.413997 5.323683 6.974750 42 H 4.944648 2.859099 3.758277 6.230452 5.516776 43 H 4.933407 5.329753 7.130527 5.814567 3.485204 44 H 6.436098 4.443669 4.779951 7.212145 7.011177 45 H 6.334656 6.773617 8.533643 6.910553 4.843372 46 H 4.539809 5.299963 6.186308 4.506448 3.702072 47 H 8.272116 8.666194 10.353238 8.623422 6.853540 48 H 7.012048 7.590577 8.540716 6.864712 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618886 6.743588 0.000000 19 C 1.380346 2.780320 7.973177 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410763 4.182225 6.836618 4.138280 4.804076 22 C 6.631719 7.218613 1.368576 7.985679 8.492369 23 C 2.357780 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715249 1.466499 9.231318 9.083543 25 C 4.525749 4.135589 7.347423 5.119582 4.766207 26 C 9.090089 9.062551 2.502870 10.451011 10.430050 27 C 8.091887 7.500331 2.474429 9.379241 8.864561 28 C 10.282354 10.051920 3.768526 11.633214 11.429333 29 C 9.407747 8.663026 3.750569 10.676547 10.014250 30 C 10.429464 9.877699 4.258803 11.740389 11.245482 31 C 11.772340 11.092332 5.685475 13.067216 12.447942 32 H 2.762486 3.830822 4.305384 3.980706 4.797045 33 H 4.117811 4.453458 3.631018 5.440120 5.704011 34 H 2.948165 4.200768 4.651178 4.234479 5.202722 35 H 4.557812 3.782433 4.045016 5.573045 4.940569 36 H 3.381303 2.936640 5.318386 4.156251 3.786664 37 H 4.560111 4.568724 4.300801 5.513613 5.517177 38 H 3.949306 2.842514 4.895521 4.994759 4.151074 39 H 3.343298 1.079623 6.517520 3.859899 2.142466 40 H 2.146509 3.859153 8.637944 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353272 4.695454 7.065868 4.017501 5.210534 43 H 7.544065 8.250246 2.210291 8.889706 9.512422 44 H 5.393282 4.648548 8.085352 5.858481 5.160749 45 H 9.206267 9.448608 2.733143 10.574179 10.794248 46 H 7.338350 6.552777 2.660253 8.577073 7.901336 47 H 11.206763 11.074432 4.640916 12.568368 12.452177 48 H 9.750358 8.750800 4.615148 10.960732 10.063763 21 22 23 24 25 21 C 0.000000 22 C 6.794370 0.000000 23 C 4.761451 8.801032 0.000000 24 C 7.896389 2.531834 9.738135 0.000000 25 C 2.087146 7.657190 5.202294 8.122596 0.000000 26 C 8.912015 3.017879 11.033325 1.399100 9.211184 27 C 8.141514 3.764935 9.692200 1.398722 8.031978 28 C 9.995346 4.397608 12.129747 2.417551 10.092076 29 C 9.312506 4.943825 10.918385 2.418300 9.024084 30 C 10.181107 5.202204 12.082115 2.792497 10.010476 31 C 11.436377 6.605427 13.347033 4.219189 11.123795 32 H 4.767354 4.221318 4.829447 5.677520 5.908325 33 H 3.238320 3.780972 6.088320 4.662045 3.880037 34 H 2.642336 4.406309 5.187479 5.937510 4.126717 35 H 6.316097 4.846448 5.701649 4.826106 6.494159 36 H 5.972472 5.788611 4.296707 6.344176 6.424796 37 H 6.863825 4.692749 5.909593 5.329506 7.510079 38 H 3.744423 5.590427 5.040340 5.599562 3.221471 39 H 4.668074 7.182957 3.362986 7.318945 4.213314 40 H 4.589984 8.502918 2.156410 9.959654 5.817694 41 H 5.635162 9.353993 2.137022 9.740794 5.274022 42 H 1.077115 6.822354 4.895908 8.238470 3.143558 43 H 7.510335 1.076282 9.768390 2.937898 8.441033 44 H 3.128021 8.504407 5.727343 8.732608 1.077061 45 H 9.000498 2.719317 11.276707 2.156614 9.517894 46 H 7.565238 4.027255 8.792145 2.139464 7.353753 47 H 10.826300 5.055484 13.115511 3.397027 10.980752 48 H 9.686315 5.882193 11.069609 3.398077 9.185535 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798951 6.118260 8.060076 7.492661 8.367448 33 H 5.702859 5.016059 6.812655 6.247263 7.051849 34 H 6.926173 6.456180 8.163847 7.768181 8.539966 35 H 6.178246 4.575597 7.103734 5.757285 6.927361 36 H 7.654005 6.268854 8.694873 7.498361 8.630581 37 H 6.517132 5.458911 7.590504 6.699538 7.673568 38 H 6.893217 5.304890 7.759290 6.383254 7.540509 39 H 8.694845 6.926443 9.576412 7.997114 9.269966 40 H 11.122604 10.213017 12.353193 11.537619 12.547788 41 H 11.112820 9.388770 12.037317 10.458738 11.743652 42 H 9.189127 8.637606 10.351336 9.863682 10.662748 43 H 2.908288 4.307748 4.241277 5.305489 5.281415 44 H 9.824001 8.502544 10.603562 9.386981 10.406283 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764176 0.000000 33 H 8.370113 3.318769 0.000000 34 H 9.909956 2.561311 1.772637 0.000000 35 H 8.162811 3.051400 4.246002 4.686545 0.000000 36 H 9.899766 2.502487 4.719846 4.512910 1.770738 37 H 8.970895 2.478188 4.894799 4.821657 1.768292 38 H 8.713365 4.021779 2.544921 3.482243 3.454397 39 H 10.416468 4.278494 4.487973 4.651812 3.448746 40 H 13.901053 4.516154 6.118425 4.701618 6.456074 41 H 12.881625 5.766056 6.551630 6.204168 5.486917 42 H 11.963998 4.685927 3.630333 2.540554 6.708134 43 H 6.614329 5.154681 4.596260 5.166202 5.904581 44 H 11.432348 6.842597 4.767222 5.174695 7.102939 45 H 4.570285 6.834526 5.858959 6.894084 6.664579 46 H 4.584599 5.546139 4.578386 5.999185 3.685724 47 H 2.667720 8.937573 7.673749 8.976715 8.131244 48 H 2.667347 8.015247 6.766816 8.330696 5.952914 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935348 4.792708 0.000000 39 H 3.061698 4.609041 2.381090 0.000000 40 H 4.977741 6.181762 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705818 2.493312 4.286128 42 H 6.206958 6.988948 4.556938 5.337562 4.233855 43 H 6.830305 5.665773 6.565513 8.234416 9.341145 44 H 7.102116 8.264602 3.738353 4.569108 6.585320 45 H 7.989549 6.769662 7.381954 9.192500 11.158726 46 H 5.410872 4.803166 4.449750 5.924771 9.460698 47 H 9.690136 8.521501 8.766986 10.624904 13.251721 48 H 7.718266 7.075728 6.508753 7.981342 11.877495 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392871 7.468849 0.000000 44 H 5.468302 4.156283 9.291929 0.000000 45 H 11.550387 9.158335 2.244353 10.207820 0.000000 46 H 8.378446 8.120521 4.776501 7.796955 4.282069 47 H 13.082082 11.137464 4.688857 11.499822 2.448299 48 H 10.402242 10.322514 6.323704 9.440420 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068065550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669903544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000001 0.000001 0.000002 Rot= 1.000000 -0.000002 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2373 716. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000676 -0.000003248 -0.000001951 2 9 0.000000409 -0.000003358 -0.000000872 3 9 0.000000066 0.000000008 -0.000000555 4 8 -0.000000233 0.000001369 0.000000556 5 7 -0.000000735 -0.000001777 0.000003048 6 7 0.000000250 0.000000069 -0.000001421 7 7 -0.000000695 -0.000000106 0.000004059 8 7 -0.000000957 -0.000002235 0.000005180 9 7 -0.000000406 0.000004807 0.000000376 10 6 -0.000000044 -0.000000236 0.000000097 11 6 0.000000474 -0.000000759 -0.000001854 12 6 -0.000000156 -0.000001803 0.000001355 13 6 0.000000021 -0.000000256 -0.000000077 14 6 0.000000571 0.000001043 -0.000003087 15 6 0.000000463 -0.000000932 -0.000001736 16 6 0.000000270 -0.000001690 -0.000000626 17 6 -0.000000077 0.000001410 0.000000177 18 6 0.000000333 -0.000000657 -0.000001301 19 6 0.000000292 -0.000001705 -0.000000677 20 6 -0.000000087 0.000001515 -0.000000030 21 6 -0.000000510 -0.000002899 0.000003572 22 6 0.000000495 -0.000002466 -0.000001657 23 6 0.000000103 -0.000000096 -0.000000271 24 6 0.000000163 0.000000476 -0.000001003 25 6 -0.000001170 -0.000000571 0.000005089 26 6 0.000000263 -0.000000188 -0.000000986 27 6 -0.000000005 0.000002368 -0.000000676 28 6 0.000000110 0.000000892 -0.000000671 29 6 -0.000000201 0.000003470 -0.000000220 30 6 -0.000000137 0.000002745 -0.000000311 31 6 -0.000000287 0.000003905 0.000000073 32 1 0.000000636 -0.000001821 -0.000002392 33 1 -0.000000227 -0.000001634 0.000001663 34 1 0.000000044 -0.000003115 0.000000722 35 1 0.000000402 0.000002194 -0.000002588 36 1 0.000000607 0.000001328 -0.000003186 37 1 0.000000908 0.000000725 -0.000004425 38 1 -0.000000537 0.000001426 0.000001908 39 1 -0.000000256 0.000002629 0.000000462 40 1 0.000000433 -0.000002922 -0.000001011 41 1 -0.000000255 0.000002767 0.000000204 42 1 -0.000000370 -0.000004158 0.000003003 43 1 0.000000609 -0.000003430 -0.000001680 44 1 -0.000001379 0.000000444 0.000006208 45 1 0.000000391 -0.000001628 -0.000001326 46 1 -0.000000045 0.000002885 -0.000000533 47 1 0.000000134 0.000000344 -0.000000705 48 1 -0.000000353 0.000004872 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000035 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 87 DE= 4.23D-11 DEPred=-1.52D-11 R=-2.77D+00 Trust test=-2.77D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00095 0.00221 0.00323 0.00339 0.00628 Eigenvalues --- 0.00828 0.00996 0.01288 0.01481 0.01611 Eigenvalues --- 0.01734 0.01874 0.01948 0.02121 0.02124 Eigenvalues --- 0.02181 0.02189 0.02210 0.02230 0.02236 Eigenvalues --- 0.02240 0.02246 0.02257 0.02285 0.02297 Eigenvalues --- 0.02305 0.02316 0.02320 0.02334 0.02509 Eigenvalues --- 0.02545 0.02629 0.03168 0.03296 0.04042 Eigenvalues --- 0.04946 0.05141 0.05193 0.05425 0.05637 Eigenvalues --- 0.05673 0.05747 0.06031 0.06475 0.06553 Eigenvalues --- 0.07565 0.08268 0.08639 0.09377 0.12430 Eigenvalues --- 0.14741 0.15211 0.15555 0.15956 0.15988 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16010 Eigenvalues --- 0.16030 0.16061 0.16087 0.16554 0.17224 Eigenvalues --- 0.18128 0.19979 0.20702 0.21893 0.22172 Eigenvalues --- 0.22767 0.22860 0.23109 0.24027 0.24110 Eigenvalues --- 0.24267 0.24549 0.24772 0.24982 0.25079 Eigenvalues --- 0.25259 0.25894 0.26815 0.27046 0.27898 Eigenvalues --- 0.28692 0.29437 0.29853 0.30388 0.32143 Eigenvalues --- 0.33123 0.33383 0.34189 0.34663 0.34977 Eigenvalues --- 0.35012 0.35053 0.35384 0.35459 0.35823 Eigenvalues --- 0.35934 0.35949 0.35972 0.36030 0.36064 Eigenvalues --- 0.36148 0.36346 0.36490 0.36569 0.36854 Eigenvalues --- 0.37537 0.41467 0.42323 0.42618 0.43044 Eigenvalues --- 0.43555 0.44951 0.45607 0.46417 0.46899 Eigenvalues --- 0.47115 0.47446 0.48009 0.48205 0.48393 Eigenvalues --- 0.48635 0.49464 0.50136 0.51704 0.52845 Eigenvalues --- 0.53611 0.53748 0.55955 0.57370 0.61606 Eigenvalues --- 0.65536 0.66473 1.28520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-2.33245018D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.49180415D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 0.00000 -0.00001 -0.00001 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 0.00001 0.00001 -0.81257 D7 1.30987 0.00000 0.00000 0.00001 0.00001 1.30988 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00001 -0.00001 -1.01145 D11 1.06433 -0.00000 0.00000 -0.00001 -0.00001 1.06431 D12 3.13147 -0.00000 0.00000 -0.00001 -0.00001 3.13146 D13 1.97097 -0.00000 0.00000 -0.00002 -0.00002 1.97095 D14 -2.23646 -0.00000 0.00000 -0.00002 -0.00002 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00002 -0.00002 -0.16933 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00001 0.00001 3.13134 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00001 -0.00001 -0.92527 D31 1.22951 0.00000 0.00000 -0.00001 -0.00001 1.22951 D32 -3.00427 0.00000 0.00000 -0.00001 -0.00001 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00001 -0.00001 -2.98643 D34 -0.83164 -0.00000 0.00000 -0.00001 -0.00001 -0.83165 D35 1.21777 -0.00000 0.00000 -0.00001 -0.00001 1.21776 D36 1.16959 -0.00000 0.00000 -0.00001 -0.00001 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00001 -0.00001 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00001 -0.00001 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93771 D53 2.20358 -0.00000 0.00000 -0.00001 -0.00001 2.20358 D54 1.12645 0.00000 0.00000 -0.00001 -0.00001 1.12644 D55 -0.97295 0.00000 0.00000 -0.00001 -0.00001 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00001 -0.00001 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00001 -0.00001 3.14146 D59 1.04741 -0.00000 0.00000 -0.00001 -0.00001 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00001 -0.00001 -3.11335 D61 1.07045 -0.00000 0.00000 -0.00001 -0.00001 1.07044 D62 -1.02361 -0.00000 0.00000 -0.00001 -0.00001 -1.02362 D63 1.84483 0.00000 0.00000 -0.00000 -0.00000 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27492 0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18638 0.00000 0.00000 -0.00001 -0.00001 -0.18638 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00005 0.00005 -3.07000 D90 0.07124 0.00000 0.00000 0.00005 0.00005 0.07129 D91 0.07353 0.00000 0.00000 0.00006 0.00006 0.07359 D92 -3.06836 0.00000 0.00000 0.00006 0.00006 -3.06830 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.131829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746713 -1.564413 2.599789 2 9 0 -3.557546 -0.955199 1.729968 3 9 0 -6.923246 -0.957197 -1.512656 4 8 0 -0.782794 0.323019 -1.210277 5 7 0 -2.190485 1.985946 0.815538 6 7 0 1.565191 -1.041338 0.233714 7 7 0 -1.982639 2.729256 -0.292319 8 7 0 -3.806313 3.454630 0.810976 9 7 0 8.667004 0.761025 -1.745568 10 6 0 -1.503977 -0.181566 -0.113323 11 6 0 -0.863017 -1.542976 0.272762 12 6 0 -1.380925 0.814013 1.059682 13 6 0 -2.968596 -0.394084 -0.487065 14 6 0 -0.774500 -2.470712 -0.935624 15 6 0 0.493438 -1.360955 0.887056 16 6 0 -3.929607 -0.773108 0.443006 17 6 0 -3.407202 -0.213345 -1.795955 18 6 0 2.658352 -0.932576 1.061964 19 6 0 -5.260545 -0.969046 0.133867 20 6 0 -4.733943 -0.399455 -2.159456 21 6 0 -3.286296 2.421623 1.449528 22 6 0 2.399027 -1.179747 2.382819 23 6 0 -5.637138 -0.774512 -1.182866 24 6 0 3.955754 -0.572924 0.480571 25 6 0 -2.976689 3.597027 -0.247160 26 6 0 5.120974 -0.528754 1.253742 27 6 0 4.036975 -0.265410 -0.881509 28 6 0 6.333034 -0.185342 0.687618 29 6 0 5.244338 0.078624 -1.459329 30 6 0 6.401075 0.120838 -0.675777 31 6 0 7.651088 0.474184 -1.265745 32 1 0 -1.516350 -1.984664 1.025810 33 1 0 -0.338596 1.115795 1.145187 34 1 0 -1.705210 0.377049 1.998922 35 1 0 -0.101486 -2.047683 -1.677009 36 1 0 -1.756168 -2.607089 -1.386140 37 1 0 -0.393827 -3.444383 -0.632680 38 1 0 -1.026778 1.259143 -1.300721 39 1 0 -2.679446 0.074524 -2.539654 40 1 0 -5.971758 -1.258725 0.891664 41 1 0 -5.066910 -0.258371 -3.176682 42 1 0 -3.653742 1.967978 2.354717 43 1 0 3.073739 -1.158467 3.221087 44 1 0 -3.098689 4.356357 -1.001210 45 1 0 5.086057 -0.768915 2.306765 46 1 0 3.137216 -0.299650 -1.477138 47 1 0 7.227860 -0.154884 1.291964 48 1 0 5.298184 0.315276 -2.512072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433326 0.000000 3 F 8.724058 4.673601 0.000000 4 O 4.518672 4.240063 6.279773 0.000000 5 N 4.941228 3.369774 6.040001 2.975037 0.000000 6 N 2.557699 5.337474 8.666628 3.075648 4.858813 7 N 5.852285 4.488339 6.284008 2.841171 1.350205 8 N 7.008615 4.511433 5.880370 4.799387 2.183564 9 N 9.328493 12.824367 15.686377 9.475075 11.222511 10 C 3.786668 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119201 6.344859 2.384907 3.809208 12 C 3.543400 2.883934 6.361716 2.398239 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822548 14 C 3.954063 4.140955 6.358519 2.807212 4.993334 15 C 1.743272 4.157597 7.805693 2.977137 4.290723 16 C 5.210167 1.351983 3.580555 3.719848 3.282638 17 C 6.197013 3.606257 3.605016 2.741938 3.624524 18 C 2.533473 6.251731 9.921507 4.310579 5.664779 19 C 6.520919 2.334081 2.340032 4.850404 4.315313 20 C 7.351539 4.101266 2.349995 4.127286 4.583656 21 C 5.785909 3.399286 5.780862 4.212626 1.338865 22 C 1.710317 5.996449 10.105891 5.029177 5.791511 23 C 7.462304 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626061 11.066764 5.110334 6.666054 25 C 6.972037 4.996918 6.157739 4.057080 2.083992 26 C 4.692397 8.702032 12.365264 6.453788 7.744234 27 C 4.963131 8.060544 11.000153 4.866673 6.835922 28 C 6.063433 9.975107 13.459790 7.382103 8.796660 29 C 6.277311 9.418788 12.211710 6.037223 8.005591 30 C 6.748423 10.301437 13.394030 7.206561 8.917261 31 C 8.171208 11.689779 14.646537 8.435419 10.172204 32 H 2.788454 2.392095 6.060860 3.295996 4.032917 33 H 3.236862 3.872031 7.397232 2.524681 2.072516 34 H 3.184689 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974472 6.910325 2.510428 5.181397 36 H 4.820708 3.960282 5.425573 3.092559 5.111946 37 H 3.909472 4.667683 7.042285 3.831218 5.900321 38 H 5.131444 4.526939 6.302810 0.971615 2.522104 39 H 6.390505 4.478958 4.486537 2.329438 3.892291 40 H 6.938948 2.573578 2.603267 5.817682 4.983144 41 H 8.298890 5.180633 2.589078 4.749570 5.408198 42 H 5.648172 2.990741 5.848323 4.863889 2.123798 43 H 2.442509 6.799904 11.062936 6.058435 6.586809 44 H 7.925265 5.990202 6.566786 4.655631 3.121579 45 H 4.421378 8.664830 12.603443 6.928586 7.922189 46 H 4.892388 7.452189 10.081990 3.978116 6.234156 47 H 6.760358 10.823924 14.448647 8.405960 9.670334 48 H 7.097904 9.901161 12.328073 6.218764 8.363270 6 7 8 9 10 6 N 0.000000 7 N 5.203959 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589586 10.927065 13.014417 0.000000 10 C 3.206156 2.955341 4.401931 10.344156 0.000000 11 C 2.479790 4.452509 5.824837 10.010163 1.553489 12 C 3.578288 2.420356 3.594053 10.432310 1.543457 13 C 4.636128 3.281050 4.147202 11.760326 1.526419 14 C 2.980707 5.377091 6.881292 10.012099 2.539390 15 C 1.295247 4.924603 6.456276 8.845376 2.526141 16 C 5.505320 4.074057 4.245513 12.877034 2.557949 17 C 5.434135 3.598500 4.517678 12.113562 2.540576 18 C 1.375802 6.064809 7.816807 6.845028 4.389796 19 C 6.826849 4.960216 4.705548 14.159874 3.846171 20 C 6.768926 4.565600 4.953578 13.457465 3.829727 21 C 6.083356 2.197314 1.321087 12.483893 3.520761 22 C 2.309349 6.452570 7.902808 7.752271 4.739254 23 C 7.345164 5.140509 5.021252 14.397325 4.310281 24 C 2.448498 6.838586 8.751002 5.378753 5.505864 25 C 6.509558 1.320303 1.352111 12.077405 4.057654 26 C 3.734541 7.966571 9.785695 4.820136 6.773432 27 C 2.820550 6.749143 8.844228 4.820512 5.594577 28 C 4.865295 8.865979 10.773624 3.501916 7.877834 29 C 4.202003 7.785689 9.923002 3.501749 6.886159 30 C 5.056046 8.788489 10.840450 2.586257 7.930804 31 C 6.448514 9.941912 12.019479 1.159565 9.250585 32 H 3.318610 4.916902 5.905590 10.905046 2.132824 33 H 3.018014 2.715245 4.196058 9.464838 2.150606 34 H 3.977851 3.295395 3.911183 11.034104 2.194111 35 H 2.727893 5.317448 7.084579 9.207603 2.809713 36 H 4.013344 5.452001 6.765711 10.959739 2.750786 37 H 3.219163 6.383885 7.831065 10.051001 3.485418 38 H 3.790120 2.022814 4.123741 9.716760 1.926986 39 H 5.191691 3.547345 4.890978 11.394901 2.708208 40 H 7.568735 5.763582 5.187618 15.010920 4.704396 41 H 7.498573 5.172832 5.592575 13.845853 4.699421 42 H 6.386853 3.221634 2.148615 13.041082 3.915769 43 H 3.348707 7.281852 8.626958 7.722482 5.747009 44 H 7.239608 2.096558 2.144263 12.325259 4.891237 45 H 4.094906 8.304150 9.957407 5.620080 7.044882 46 H 2.438930 6.065557 8.218435 5.636988 4.838864 47 H 5.828509 9.780670 11.619505 3.483766 8.844237 48 H 4.828560 7.985299 10.187741 3.483556 7.229817 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516098 2.524405 0.000000 14 C 1.526017 3.890811 3.054119 0.000000 15 C 1.500154 2.876373 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838902 4.483979 17 C 3.538416 3.649099 1.392205 3.573093 4.871402 18 C 3.659982 4.400721 5.861059 4.259190 2.213810 19 C 4.436997 4.368968 2.443189 4.850094 5.816289 20 C 4.712472 4.803965 2.431742 4.633039 6.126274 21 C 4.793235 2.523257 3.432132 5.994414 5.376863 22 C 3.901949 4.473679 6.137171 4.769689 2.429282 23 C 5.049913 5.066338 2.783879 5.155916 6.497112 24 C 4.919832 5.544286 6.993921 5.289850 3.574053 25 C 5.581895 3.464024 3.998323 6.491615 6.157095 26 C 6.148099 6.641940 8.275849 6.581880 4.716047 27 C 5.193692 5.855511 7.017846 5.293069 4.109099 28 C 7.334742 7.787317 9.377834 7.640346 5.960094 29 C 6.552061 7.126031 8.283781 6.557422 5.490806 30 C 7.512326 8.003238 9.385706 7.633645 6.287951 31 C 8.884027 9.332757 10.683535 8.931514 7.696379 32 H 1.090418 2.802156 2.632062 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169271 2.625491 34 H 2.715771 1.085482 2.893254 4.193748 3.015121 35 H 2.153199 4.161219 3.517197 1.086993 2.720287 36 H 2.163796 4.222178 2.678751 1.088685 3.432347 37 H 2.157618 4.687471 3.994366 1.088450 2.727180 38 H 3.217847 2.427975 2.676911 3.756163 3.736622 39 H 3.718253 3.897206 2.125164 3.560893 4.885708 40 H 5.153938 5.039863 3.415770 5.640867 6.466007 41 H 5.587628 5.716928 3.413997 5.323680 6.974750 42 H 4.944641 2.859099 3.758256 6.230437 5.516786 43 H 4.933408 5.329764 7.130532 5.814566 3.485205 44 H 6.436099 4.443669 4.779954 7.212145 7.011176 45 H 6.334652 6.773679 8.533664 6.910523 4.843369 46 H 4.539810 5.299934 6.186283 4.506470 3.702073 47 H 8.272113 8.666250 10.353254 8.623397 6.853538 48 H 7.012048 7.590564 8.540697 6.864723 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618893 6.743586 0.000000 19 C 1.380346 2.780320 7.973182 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410754 4.182204 6.836644 4.138268 4.804053 22 C 6.631729 7.218613 1.368576 7.985689 8.492371 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887991 7.715244 1.466499 9.231321 9.083538 25 C 4.525755 4.135582 7.347435 5.119590 4.766202 26 C 9.090105 9.062556 2.502869 10.451025 10.430053 27 C 8.091880 7.500313 2.474429 9.379231 8.864542 28 C 10.282369 10.051922 3.768525 11.633225 11.429333 29 C 9.407740 8.663008 3.750569 10.676537 10.014230 30 C 10.429467 9.877690 4.258802 11.740390 11.245471 31 C 11.772343 11.092322 5.685474 13.067215 12.447930 32 H 2.762487 3.830829 4.305385 3.980708 4.797052 33 H 4.117812 4.453456 3.631040 5.440121 5.704009 34 H 2.948165 4.200766 4.651203 4.234478 5.202719 35 H 4.557797 3.782421 4.045015 5.573027 4.940554 36 H 3.381286 2.936643 5.318383 4.156232 3.786662 37 H 4.560104 4.568725 4.300789 5.513605 5.517177 38 H 3.949309 2.842515 4.895519 4.994763 4.151077 39 H 3.343298 1.079623 6.517515 3.859900 2.142466 40 H 2.146509 3.859154 8.637950 1.078886 3.402921 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353252 4.695426 7.065901 4.017475 5.210502 43 H 7.544076 8.250247 2.210291 8.889719 9.512425 44 H 5.393293 4.648546 8.085359 5.858494 5.160750 45 H 9.206292 9.448620 2.733141 10.574200 10.794259 46 H 7.338331 6.552748 2.660253 8.577052 7.901307 47 H 11.206783 11.074439 4.640916 12.568385 12.452182 48 H 9.750343 8.750773 4.615147 10.960714 10.063734 21 22 23 24 25 21 C 0.000000 22 C 6.794394 0.000000 23 C 4.761432 8.801038 0.000000 24 C 7.896421 2.531834 9.738133 0.000000 25 C 2.087146 7.657198 5.202296 8.122613 0.000000 26 C 8.912084 3.017881 11.033332 1.399100 9.211239 27 C 8.141509 3.764933 9.692186 1.398722 8.031955 28 C 9.995413 4.397609 12.129751 2.417550 10.092129 29 C 9.312508 4.943824 10.918369 2.418300 9.024068 30 C 10.181143 5.202203 12.082109 2.792497 10.010497 31 C 11.436416 6.605427 13.347025 4.219188 11.123818 32 H 4.767348 4.221320 4.829452 5.677519 5.908325 33 H 3.238324 3.780982 6.088320 4.662073 3.880035 34 H 2.642337 4.406331 5.187477 5.937538 4.126718 35 H 6.316086 4.846450 5.701630 4.826102 6.494152 36 H 5.972457 5.788610 4.296695 6.344170 6.424796 37 H 6.863817 4.692743 5.909588 5.329490 7.510077 38 H 3.744416 5.590420 5.040343 5.599563 3.221466 39 H 4.668052 7.182954 3.362987 7.318936 4.213301 40 H 4.589976 8.502930 2.156410 9.959660 5.817704 41 H 5.635137 9.353994 2.137023 9.740786 5.274013 42 H 1.077115 6.822387 4.895876 8.238509 3.143558 43 H 7.510360 1.076282 9.768398 2.937898 8.441039 44 H 3.128021 8.504410 5.727351 8.732620 1.077061 45 H 9.000593 2.719319 11.276722 2.156613 9.517975 46 H 7.565197 4.027252 8.792120 2.139464 7.353691 47 H 10.826388 5.055486 13.115521 3.397027 10.980827 48 H 9.686293 5.882191 11.069585 3.398077 9.185491 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381130 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708969 2.447012 2.446711 1.426692 32 H 6.798948 6.118261 8.060073 7.492661 8.367446 33 H 5.702914 5.016059 6.812707 6.247270 7.051880 34 H 6.926223 6.456185 8.163895 7.768190 8.539995 35 H 6.178230 4.575606 7.103719 5.757290 6.927354 36 H 7.653988 6.268861 8.694856 7.498365 8.630574 37 H 6.517093 5.458918 7.590467 6.699539 7.673548 38 H 6.893237 5.304866 7.759309 6.383234 7.540510 39 H 8.694846 6.926421 9.576410 7.997091 9.269953 40 H 11.122620 10.213009 12.353207 11.537611 12.547791 41 H 11.112819 9.388748 12.037312 10.458714 11.743636 42 H 9.189203 8.637610 10.351411 9.863692 10.662793 43 H 2.908291 4.307745 4.241279 5.305487 5.281415 44 H 9.824051 8.502515 10.603612 9.386957 10.406298 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370144 3.318765 0.000000 34 H 9.909986 2.561308 1.772637 0.000000 35 H 8.162803 3.051400 4.246011 4.686547 0.000000 36 H 9.899758 2.502485 4.719851 4.512906 1.770738 37 H 8.970875 2.478190 4.894802 4.821659 1.768292 38 H 8.713367 4.021779 2.544919 3.482241 3.454397 39 H 10.416454 4.278502 4.487970 4.651809 3.448739 40 H 13.901055 4.516154 6.118426 4.701617 6.456054 41 H 12.881607 5.766064 6.551629 6.204164 5.486902 42 H 11.964044 4.685917 3.630340 2.540555 6.708120 43 H 6.614329 5.154684 4.596266 5.166222 5.904583 44 H 11.432365 6.842599 4.767219 5.174695 7.102934 45 H 4.570286 6.834520 5.859032 6.894151 6.664555 46 H 4.584599 5.546142 4.578356 5.999167 3.685750 47 H 2.667720 8.937569 7.673814 8.976775 8.131223 48 H 2.667347 8.015249 6.766807 8.330692 5.952927 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935359 4.792709 0.000000 39 H 3.061713 4.609047 2.381089 0.000000 40 H 4.977718 6.181751 5.966493 4.938706 0.000000 41 H 4.436612 6.201639 4.705820 2.493313 4.286128 42 H 6.206934 6.988937 4.556930 5.337535 4.233833 43 H 6.830304 5.665770 6.565503 8.234412 9.341161 44 H 7.102120 8.264602 3.738350 4.569099 6.585336 45 H 7.989523 6.769607 7.381987 9.192508 11.158750 46 H 5.410893 4.803199 4.449697 5.924737 9.460680 47 H 9.690114 8.521453 8.767015 10.624906 13.251740 48 H 7.718279 7.075743 6.508718 7.981310 11.877479 41 42 43 44 45 41 H 0.000000 42 H 6.127809 0.000000 43 H 10.392872 7.468886 0.000000 44 H 5.468299 4.156283 9.291930 0.000000 45 H 11.550393 9.158437 2.244362 10.207898 0.000000 46 H 8.378415 8.120490 4.776496 7.796885 4.282069 47 H 13.082082 11.137560 4.688861 11.499894 2.448300 48 H 10.402210 10.322502 6.323701 9.440367 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064875958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666713864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000001 0.000000 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000587 -0.000003312 -0.000002123 2 9 0.000000374 -0.000003316 -0.000000818 3 9 0.000000180 0.000000009 -0.000000478 4 8 -0.000000160 0.000001358 0.000000707 5 7 -0.000000356 -0.000001712 0.000002804 6 7 0.000000340 0.000000218 -0.000001350 7 7 -0.000000947 -0.000000247 0.000003821 8 7 -0.000000967 -0.000002208 0.000004957 9 7 -0.000000390 0.000004845 0.000000350 10 6 0.000000117 -0.000000340 -0.000000085 11 6 0.000000396 -0.000000431 -0.000001789 12 6 -0.000000162 -0.000001799 0.000001343 13 6 0.000000002 -0.000000172 -0.000000223 14 6 0.000000645 0.000000940 -0.000003152 15 6 0.000000464 -0.000001102 -0.000001689 16 6 0.000000172 -0.000001813 -0.000000386 17 6 -0.000000175 0.000001397 0.000000139 18 6 0.000000260 -0.000000713 -0.000001451 19 6 0.000000323 -0.000001697 -0.000000632 20 6 -0.000000135 0.000001478 0.000000083 21 6 -0.000000650 -0.000002809 0.000003829 22 6 0.000000575 -0.000002454 -0.000001607 23 6 0.000000027 -0.000000004 -0.000000639 24 6 0.000000257 0.000000519 -0.000000925 25 6 -0.000001038 -0.000000498 0.000005340 26 6 0.000000236 -0.000000197 -0.000001062 27 6 -0.000000046 0.000002316 -0.000000605 28 6 0.000000027 0.000000909 -0.000000634 29 6 -0.000000164 0.000003422 -0.000000207 30 6 -0.000000084 0.000002769 -0.000000337 31 6 -0.000000340 0.000003854 0.000000143 32 1 0.000000643 -0.000001803 -0.000002368 33 1 -0.000000264 -0.000001617 0.000001673 34 1 0.000000016 -0.000003237 0.000000817 35 1 0.000000425 0.000002204 -0.000002592 36 1 0.000000614 0.000001347 -0.000003168 37 1 0.000000906 0.000000731 -0.000004420 38 1 -0.000000521 0.000001421 0.000001910 39 1 -0.000000292 0.000002582 0.000000494 40 1 0.000000381 -0.000002923 -0.000001008 41 1 -0.000000227 0.000002757 0.000000270 42 1 -0.000000402 -0.000004214 0.000003128 43 1 0.000000595 -0.000003379 -0.000001687 44 1 -0.000001362 0.000000408 0.000006214 45 1 0.000000412 -0.000001587 -0.000001378 46 1 -0.000000093 0.000002845 -0.000000551 47 1 0.000000140 0.000000383 -0.000000724 48 1 -0.000000341 0.000004866 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000045 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 88 DE= -3.32D-11 DEPred=-1.13D-11 R= 2.93D+00 Trust test= 2.93D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00223 0.00331 0.00345 0.00628 Eigenvalues --- 0.00822 0.00995 0.01281 0.01478 0.01611 Eigenvalues --- 0.01713 0.01873 0.01953 0.02121 0.02125 Eigenvalues --- 0.02181 0.02189 0.02210 0.02229 0.02236 Eigenvalues --- 0.02243 0.02245 0.02257 0.02285 0.02295 Eigenvalues --- 0.02306 0.02316 0.02320 0.02334 0.02508 Eigenvalues --- 0.02544 0.02630 0.03180 0.03294 0.04042 Eigenvalues --- 0.04936 0.05159 0.05191 0.05391 0.05613 Eigenvalues --- 0.05673 0.05747 0.06031 0.06439 0.06560 Eigenvalues --- 0.07569 0.08288 0.08639 0.09381 0.12420 Eigenvalues --- 0.14685 0.15221 0.15565 0.15945 0.15988 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16010 Eigenvalues --- 0.16030 0.16061 0.16085 0.16511 0.17222 Eigenvalues --- 0.18130 0.20015 0.20721 0.21917 0.22190 Eigenvalues --- 0.22756 0.22867 0.23107 0.24007 0.24093 Eigenvalues --- 0.24252 0.24588 0.24774 0.24982 0.25079 Eigenvalues --- 0.25266 0.25896 0.26789 0.27084 0.27891 Eigenvalues --- 0.28717 0.29439 0.29866 0.30505 0.32152 Eigenvalues --- 0.33167 0.33392 0.34216 0.34670 0.34976 Eigenvalues --- 0.35010 0.35057 0.35384 0.35461 0.35814 Eigenvalues --- 0.35934 0.35950 0.35976 0.36029 0.36064 Eigenvalues --- 0.36148 0.36341 0.36489 0.36565 0.36864 Eigenvalues --- 0.37569 0.41456 0.42341 0.42627 0.43045 Eigenvalues --- 0.43558 0.44973 0.45629 0.46404 0.46903 Eigenvalues --- 0.47118 0.47462 0.47960 0.48211 0.48398 Eigenvalues --- 0.48624 0.49456 0.50148 0.51695 0.52862 Eigenvalues --- 0.53609 0.53746 0.55944 0.57380 0.61639 Eigenvalues --- 0.65518 0.66650 1.28485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-3.47016635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.92041969D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00001 0.00001 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.88953 0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30988 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01145 0.00000 0.00000 0.00001 0.00001 -1.01144 D11 1.06431 0.00000 0.00000 0.00001 0.00001 1.06432 D12 3.13146 0.00000 0.00000 0.00001 0.00001 3.13147 D13 1.97095 0.00000 0.00000 0.00001 0.00001 1.97096 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16933 0.00000 0.00000 0.00001 0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00001 -0.00001 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98643 0.00000 0.00000 0.00001 0.00001 -2.98642 D34 -0.83165 0.00000 0.00000 0.00001 0.00001 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00001 0.00001 1.16959 D37 -2.95882 0.00000 0.00000 0.00001 0.00001 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04001 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 -0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93771 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84482 -0.00000 0.00000 -0.00001 -0.00001 1.84481 D64 -1.29074 -0.00000 0.00000 -0.00000 -0.00000 -1.29074 D65 -2.27493 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87270 0.00000 0.00000 -0.00000 -0.00000 0.87270 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96124 0.00000 0.00000 -0.00000 -0.00000 2.96124 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13991 -0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07000 -0.00000 0.00000 -0.00008 -0.00008 -3.07008 D90 0.07129 -0.00000 0.00000 -0.00008 -0.00008 0.07122 D91 0.07359 -0.00000 0.00000 -0.00008 -0.00008 0.07350 D92 -3.06830 -0.00000 0.00000 -0.00008 -0.00008 -3.06839 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D105 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.861810D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746706 -1.564429 2.599770 2 9 0 -3.557542 -0.955209 1.729964 3 9 0 -6.923256 -0.957179 -1.512645 4 8 0 -0.782798 0.323025 -1.210284 5 7 0 -2.190480 1.985939 0.815551 6 7 0 1.565190 -1.041341 0.233700 7 7 0 -1.982646 2.729252 -0.292305 8 7 0 -3.806301 3.454630 0.811018 9 7 0 8.667014 0.761019 -1.745551 10 6 0 -1.503979 -0.181568 -0.113331 11 6 0 -0.863018 -1.542981 0.272741 12 6 0 -1.380920 0.814002 1.059681 13 6 0 -2.968599 -0.394081 -0.487068 14 6 0 -0.774500 -2.470705 -0.935654 15 6 0 0.493437 -1.360964 0.887038 16 6 0 -3.929607 -0.773109 0.443005 17 6 0 -3.407211 -0.213332 -1.795955 18 6 0 2.658349 -0.932579 1.061955 19 6 0 -5.260548 -0.969042 0.133870 20 6 0 -4.733953 -0.399437 -2.159452 21 6 0 -3.286280 2.421617 1.449558 22 6 0 2.399019 -1.179756 2.382808 23 6 0 -5.637146 -0.774499 -1.182859 24 6 0 3.955753 -0.572924 0.480568 25 6 0 -2.976690 3.597028 -0.247128 26 6 0 5.120953 -0.528664 1.253763 27 6 0 4.036997 -0.265499 -0.881531 28 6 0 6.333017 -0.185254 0.687644 29 6 0 5.244363 0.078532 -1.459346 30 6 0 6.401080 0.120835 -0.675771 31 6 0 7.651097 0.474179 -1.265733 32 1 0 -1.516350 -1.984676 1.025784 33 1 0 -0.338590 1.115782 1.145183 34 1 0 -1.705201 0.377031 1.998919 35 1 0 -0.101483 -2.047671 -1.677033 36 1 0 -1.756167 -2.607075 -1.386174 37 1 0 -0.393829 -3.444380 -0.632718 38 1 0 -1.026784 1.259149 -1.300721 39 1 0 -2.679458 0.074539 -2.539655 40 1 0 -5.971758 -1.258724 0.891668 41 1 0 -5.066925 -0.258347 -3.176675 42 1 0 -3.653716 1.967970 2.354750 43 1 0 3.073729 -1.158483 3.221078 44 1 0 -3.098697 4.356363 -1.001174 45 1 0 5.086019 -0.768748 2.306803 46 1 0 3.137253 -0.299806 -1.477179 47 1 0 7.227826 -0.154725 1.292010 48 1 0 5.298227 0.315114 -2.512104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433313 0.000000 3 F 8.724049 4.673601 0.000000 4 O 4.518670 4.240064 6.279774 0.000000 5 N 4.941216 3.369772 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666633 3.075652 4.858809 7 N 5.852278 4.488332 6.283997 2.841170 1.350205 8 N 7.008599 4.511432 5.880380 4.799393 2.183564 9 N 9.328494 12.824368 15.686394 9.475089 11.222515 10 C 3.786662 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344860 2.384906 3.809208 12 C 3.543389 2.883933 6.361715 2.398238 1.445138 13 C 4.970089 2.361557 4.124099 2.411433 2.822548 14 C 3.954065 4.140962 6.358527 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290720 16 C 5.210157 1.351983 3.580556 3.719849 3.282636 17 C 6.197007 3.606257 3.605016 2.741940 3.624526 18 C 2.533474 6.251723 9.921508 4.310581 5.664768 19 C 6.520909 2.334081 2.340032 4.850405 4.315312 20 C 7.351533 4.101266 2.349995 4.127287 4.583657 21 C 5.785891 3.399289 5.780873 4.212632 1.338865 22 C 1.710317 5.996436 10.105884 5.029177 5.791495 23 C 7.462295 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626056 11.066769 5.110340 6.666046 25 C 6.972027 4.996914 6.157736 4.057083 2.083992 26 C 4.692396 8.702010 12.365258 6.453773 7.744179 27 C 4.963133 8.060559 11.000175 4.866710 6.835972 28 C 6.063433 9.975089 13.459788 7.382093 8.796614 29 C 6.277313 9.418803 12.211735 6.037258 8.005638 30 C 6.748424 10.301436 13.394043 7.206573 8.917261 31 C 8.171208 11.689779 14.646553 8.435432 10.172207 32 H 2.788452 2.392098 6.060858 3.295995 4.032918 33 H 3.236854 3.872031 7.397232 2.524680 2.072516 34 H 3.184672 2.297470 6.429564 3.339570 2.055345 35 H 4.386798 4.974479 6.910338 2.510427 5.181398 36 H 4.820709 3.960294 5.425584 3.092552 5.111946 37 H 3.909478 4.667688 7.042290 3.831217 5.900322 38 H 5.131442 4.526938 6.302809 0.971615 2.522105 39 H 6.390502 4.478958 4.486537 2.329440 3.892294 40 H 6.938936 2.573578 2.603267 5.817683 4.983141 41 H 8.298884 5.180633 2.589078 4.749571 5.408199 42 H 5.648150 2.990750 5.848344 4.863895 2.123798 43 H 2.442509 6.799889 11.062927 6.058435 6.586793 44 H 7.925257 5.990196 6.566778 4.655633 3.121579 45 H 4.421377 8.664794 12.603427 6.928556 7.922094 46 H 4.892392 7.452221 10.082025 3.978185 6.234258 47 H 6.760356 10.823897 14.448638 8.405940 9.670261 48 H 7.097907 9.901187 12.328109 6.218816 8.363353 6 7 8 9 10 6 N 0.000000 7 N 5.203960 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589588 10.927082 13.014422 0.000000 10 C 3.206157 2.955338 4.401936 10.344163 0.000000 11 C 2.479791 4.452507 5.824840 10.010167 1.553489 12 C 3.578283 2.420356 3.594054 10.432311 1.543457 13 C 4.636130 3.281043 4.147209 11.760338 1.526419 14 C 2.980709 5.377087 6.881298 10.012101 2.539390 15 C 1.295247 4.924602 6.456274 8.845378 2.526140 16 C 5.505321 4.074049 4.245517 12.877042 2.557949 17 C 5.434140 3.598493 4.517690 12.113580 2.540576 18 C 1.375802 6.064805 7.816794 6.845029 4.389794 19 C 6.826851 4.960206 4.705553 14.159884 3.846171 20 C 6.768931 4.565591 4.953590 13.457485 3.829727 21 C 6.083351 2.197314 1.321087 12.483892 3.520766 22 C 2.309348 6.452562 7.902787 7.752272 4.739249 23 C 7.345168 5.140499 5.021262 14.397341 4.310281 24 C 2.448499 6.838587 8.750992 5.378754 5.505865 25 C 6.509558 1.320303 1.352110 12.077420 4.057655 26 C 3.734544 7.966521 9.785628 4.820136 6.773415 27 C 2.820549 6.749209 8.844286 4.820512 5.594603 28 C 4.865297 8.865940 10.773566 3.501916 7.877822 29 C 4.202003 7.785753 9.923059 3.501749 6.886183 30 C 5.056048 8.788501 10.840450 2.586257 7.930810 31 C 6.448516 9.941927 12.019482 1.159565 9.250592 32 H 3.318610 4.916900 5.905594 10.905048 2.132824 33 H 3.018006 2.715249 4.196057 9.464836 2.150606 34 H 3.977843 3.295395 3.911183 11.034099 2.194112 35 H 2.727894 5.317446 7.084587 9.207605 2.809715 36 H 4.013344 5.451993 6.765720 10.959741 2.750784 37 H 3.219167 6.383882 7.831071 10.051003 3.485418 38 H 3.790124 2.022814 4.123747 9.716776 1.926986 39 H 5.191698 3.547341 4.890991 11.394924 2.708208 40 H 7.568736 5.763572 5.187621 15.010928 4.704396 41 H 7.498579 5.172824 5.592590 13.845877 4.699421 42 H 6.386845 3.221634 2.148615 13.041074 3.915777 43 H 3.348707 7.281845 8.626935 7.722483 5.747004 44 H 7.239611 2.096557 2.144263 12.325281 4.891237 45 H 4.094911 8.304059 9.957291 5.620079 7.044850 46 H 2.438927 6.065681 8.218551 5.636988 4.838915 47 H 5.828512 9.780602 11.619413 3.483766 8.844214 48 H 4.828558 7.985404 10.187842 3.483556 7.229855 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483978 17 C 3.538416 3.649100 1.392205 3.573096 4.871403 18 C 3.659983 4.400709 5.861058 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850102 5.816288 20 C 4.712472 4.803965 2.431742 4.633044 6.126275 21 C 4.793238 2.523257 3.432142 5.994421 5.376859 22 C 3.901948 4.473664 6.137165 4.769692 2.429281 23 C 5.049914 5.066338 2.783879 5.155923 6.497112 24 C 4.919833 5.544277 6.993923 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148102 6.641896 8.275836 6.581903 4.716049 27 C 5.193693 5.855548 7.017871 5.293049 4.109099 28 C 7.334745 7.787281 9.377826 7.640365 5.960096 29 C 6.552063 7.126064 8.283805 6.557406 5.490807 30 C 7.512328 8.003237 9.385715 7.633647 6.287952 31 C 8.884030 9.332757 10.683545 8.931516 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715770 1.085482 2.893255 4.193748 3.015114 35 H 2.153199 4.161217 3.517205 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718252 3.897207 2.125164 3.560892 4.885710 40 H 5.153940 5.039863 3.415770 5.640877 6.466005 41 H 5.587628 5.716929 3.413997 5.323684 6.974751 42 H 4.944647 2.859099 3.758271 6.230448 5.516780 43 H 4.933407 5.329749 7.130525 5.814569 3.485204 44 H 6.436099 4.443670 4.779952 7.212145 7.011176 45 H 6.334658 6.773604 8.533638 6.910563 4.843373 46 H 4.539810 5.300011 6.186327 4.506425 3.702073 47 H 8.272117 8.666194 10.353237 8.623426 6.853540 48 H 7.012048 7.590622 8.540734 6.864692 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410762 4.182217 6.836628 4.138276 4.804066 22 C 6.631720 7.218611 1.368576 7.985680 8.492368 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715251 1.466499 9.231322 9.083545 25 C 4.525752 4.135585 7.347429 5.119586 4.766203 26 C 9.090089 9.062549 2.502870 10.451012 10.430049 27 C 8.091899 7.500341 2.474429 9.379251 8.864569 28 C 10.282357 10.051920 3.768526 11.633216 11.429333 29 C 9.407760 8.663037 3.750569 10.676558 10.014259 30 C 10.429472 9.877705 4.258803 11.740396 11.245486 31 C 11.772350 11.092339 5.685475 13.067224 12.447948 32 H 2.762487 3.830826 4.305384 3.980708 4.797049 33 H 4.117811 4.453457 3.631027 5.440120 5.704009 34 H 2.948165 4.200767 4.651188 4.234479 5.202720 35 H 4.557806 3.782430 4.045017 5.573038 4.940565 36 H 3.381296 2.936643 5.318386 4.156245 3.786665 37 H 4.560108 4.568726 4.300797 5.513611 5.517179 38 H 3.949308 2.842515 4.895520 4.994761 4.151076 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353268 4.695444 7.065881 4.017493 5.210522 43 H 7.544065 8.250243 2.210291 8.889707 9.512421 44 H 5.393287 4.648545 8.085356 5.858486 5.160747 45 H 9.206263 9.448602 2.733143 10.574176 10.794243 46 H 7.338367 6.552794 2.660254 8.577086 7.901349 47 H 11.206763 11.074429 4.640916 12.568368 12.452174 48 H 9.750375 8.750816 4.615148 10.960746 10.063776 21 22 23 24 25 21 C 0.000000 22 C 6.794370 0.000000 23 C 4.761444 8.801032 0.000000 24 C 7.896408 2.531834 9.738138 0.000000 25 C 2.087147 7.657185 5.202294 8.122611 0.000000 26 C 8.912018 3.017878 11.033325 1.399100 9.211180 27 C 8.141557 3.764936 9.692209 1.398722 8.032023 28 C 9.995357 4.397607 12.129748 2.417551 10.092081 29 C 9.312553 4.943826 10.918394 2.418300 9.024134 30 C 10.181138 5.202204 12.082121 2.792498 10.010506 31 C 11.436413 6.605428 13.347039 4.219189 11.123831 32 H 4.767352 4.221318 4.829450 5.677519 5.908326 33 H 3.238321 3.780967 6.088320 4.662062 3.880036 34 H 2.642337 4.406311 5.187478 5.937525 4.126718 35 H 6.316093 4.846452 5.701643 4.826105 6.494157 36 H 5.972467 5.788613 4.296704 6.344173 6.424796 37 H 6.863823 4.692752 5.909593 5.329497 7.510078 38 H 3.744421 5.590418 5.040342 5.599568 3.221470 39 H 4.668064 7.182954 3.362986 7.318946 4.213307 40 H 4.589983 8.502920 2.156410 9.959659 5.817699 41 H 5.635151 9.353992 2.137022 9.740796 5.274016 42 H 1.077115 6.822358 4.895897 8.238490 3.143558 43 H 7.510334 1.076282 9.768390 2.937898 8.441025 44 H 3.128021 8.504400 5.727344 8.732621 1.077061 45 H 9.000483 2.719315 11.276704 2.156614 9.517870 46 H 7.565297 4.027257 8.792157 2.139464 7.353819 47 H 10.826301 5.055483 13.115510 3.397027 10.980745 48 H 9.686376 5.882194 11.069621 3.398078 9.185605 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798952 6.118258 8.060076 7.492659 8.367447 33 H 5.702860 5.016101 6.812663 6.247305 7.051876 34 H 6.926176 6.456212 8.163856 7.768213 8.539988 35 H 6.178251 4.575585 7.103737 5.757273 6.927357 36 H 7.654009 6.268843 8.694874 7.498350 8.630577 37 H 6.517134 5.458883 7.590502 6.699510 7.673552 38 H 6.893210 5.304918 7.759289 6.383283 7.540523 39 H 8.694843 6.926454 9.576411 7.997125 9.269972 40 H 11.122605 10.213026 12.353196 11.537629 12.547796 41 H 11.112817 9.388777 12.037316 10.458745 11.743655 42 H 9.189134 8.637648 10.351350 9.863727 10.662781 43 H 2.908287 4.307750 4.241276 5.305491 5.281416 44 H 9.823995 8.502590 10.603565 9.387033 10.406313 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370142 3.318767 0.000000 34 H 9.909980 2.561311 1.772637 0.000000 35 H 8.162805 3.051400 4.246005 4.686546 0.000000 36 H 9.899760 2.502486 4.719848 4.512908 1.770738 37 H 8.970878 2.478189 4.894800 4.821658 1.768292 38 H 8.713382 4.021779 2.544919 3.482242 3.454396 39 H 10.416475 4.278498 4.487971 4.651810 3.448746 40 H 13.901062 4.516154 6.118426 4.701618 6.456066 41 H 12.881629 5.766061 6.551629 6.204166 5.486913 42 H 11.964034 4.685925 3.630335 2.540555 6.708130 43 H 6.614330 5.154681 4.596253 5.166202 5.904585 44 H 11.432384 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834528 5.858942 6.894075 6.664591 46 H 4.584599 5.546137 4.578445 5.999227 3.685700 47 H 2.667720 8.937574 7.673748 8.976718 8.131251 48 H 2.667347 8.015245 6.766870 8.330736 5.952895 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061706 4.609046 2.381090 0.000000 40 H 4.977733 6.181758 5.966492 4.938706 0.000000 41 H 4.436613 6.201641 4.705819 2.493312 4.286128 42 H 6.206951 6.988946 4.556936 5.337552 4.233850 43 H 6.830306 5.665777 6.565502 8.234412 9.341147 44 H 7.102118 8.264602 3.738352 4.569102 6.585327 45 H 7.989558 6.769678 7.381935 9.192493 11.158724 46 H 5.410854 4.803124 4.449796 5.924788 9.460711 47 H 9.690141 8.521505 8.766977 10.624900 13.251721 48 H 7.718250 7.075690 6.508795 7.981359 11.877508 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392869 7.468852 0.000000 44 H 5.468297 4.156283 9.291919 0.000000 45 H 11.550382 9.158324 2.244350 10.207793 0.000000 46 H 8.378457 8.120576 4.776503 7.797022 4.282069 47 H 13.082079 11.137469 4.688855 11.499812 2.448299 48 H 10.402254 10.322572 6.323706 9.440494 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900750 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063793000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665630973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2845 1199. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000673 -0.000003260 -0.000001980 2 9 0.000000416 -0.000003353 -0.000000862 3 9 0.000000140 0.000000016 -0.000000516 4 8 -0.000000210 0.000001378 0.000000552 5 7 -0.000000587 -0.000001939 0.000002856 6 7 0.000000330 0.000000055 -0.000001471 7 7 -0.000000644 -0.000000127 0.000004159 8 7 -0.000000931 -0.000002087 0.000005078 9 7 -0.000000380 0.000004813 0.000000341 10 6 0.000000028 -0.000000194 0.000000093 11 6 0.000000439 -0.000000731 -0.000001836 12 6 -0.000000213 -0.000001690 0.000001370 13 6 0.000000031 -0.000000241 -0.000000071 14 6 0.000000578 0.000000984 -0.000003095 15 6 0.000000410 -0.000000950 -0.000001691 16 6 0.000000154 -0.000001727 -0.000000586 17 6 -0.000000109 0.000001386 0.000000116 18 6 0.000000249 -0.000000650 -0.000001271 19 6 0.000000375 -0.000001682 -0.000000661 20 6 -0.000000106 0.000001502 0.000000004 21 6 -0.000000494 -0.000002828 0.000003647 22 6 0.000000567 -0.000002476 -0.000001657 23 6 0.000000037 -0.000000089 -0.000000362 24 6 0.000000194 0.000000492 -0.000000992 25 6 -0.000001334 -0.000000627 0.000005146 26 6 0.000000292 -0.000000208 -0.000000973 27 6 -0.000000015 0.000002398 -0.000000722 28 6 0.000000141 0.000000885 -0.000000639 29 6 -0.000000259 0.000003467 -0.000000236 30 6 -0.000000123 0.000002730 -0.000000288 31 6 -0.000000320 0.000003912 0.000000136 32 1 0.000000610 -0.000001810 -0.000002390 33 1 -0.000000258 -0.000001638 0.000001675 34 1 0.000000053 -0.000003138 0.000000716 35 1 0.000000422 0.000002207 -0.000002602 36 1 0.000000615 0.000001336 -0.000003178 37 1 0.000000901 0.000000735 -0.000004424 38 1 -0.000000562 0.000001404 0.000001907 39 1 -0.000000258 0.000002626 0.000000475 40 1 0.000000419 -0.000002915 -0.000001019 41 1 -0.000000248 0.000002764 0.000000203 42 1 -0.000000387 -0.000004204 0.000003052 43 1 0.000000616 -0.000003435 -0.000001704 44 1 -0.000001360 0.000000423 0.000006204 45 1 0.000000380 -0.000001629 -0.000001327 46 1 -0.000000040 0.000002888 -0.000000526 47 1 0.000000120 0.000000339 -0.000000719 48 1 -0.000000353 0.000004887 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000041 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 89 DE= 2.68D-11 DEPred=-1.86D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00232 0.00319 0.00350 0.00630 Eigenvalues --- 0.00826 0.00996 0.01286 0.01492 0.01611 Eigenvalues --- 0.01729 0.01874 0.01952 0.02121 0.02124 Eigenvalues --- 0.02181 0.02189 0.02210 0.02230 0.02236 Eigenvalues --- 0.02241 0.02245 0.02257 0.02285 0.02300 Eigenvalues --- 0.02305 0.02316 0.02320 0.02334 0.02509 Eigenvalues --- 0.02545 0.02629 0.03181 0.03300 0.04037 Eigenvalues --- 0.04942 0.05133 0.05194 0.05441 0.05636 Eigenvalues --- 0.05673 0.05747 0.06033 0.06460 0.06549 Eigenvalues --- 0.07567 0.08273 0.08649 0.09369 0.12413 Eigenvalues --- 0.14718 0.15201 0.15556 0.15955 0.15988 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16032 0.16062 0.16087 0.16547 0.17228 Eigenvalues --- 0.18121 0.19997 0.20699 0.21888 0.22172 Eigenvalues --- 0.22735 0.22854 0.23109 0.24007 0.24110 Eigenvalues --- 0.24280 0.24547 0.24774 0.24982 0.25078 Eigenvalues --- 0.25264 0.25896 0.26833 0.27025 0.27874 Eigenvalues --- 0.28676 0.29439 0.29845 0.30368 0.32111 Eigenvalues --- 0.33143 0.33397 0.34184 0.34674 0.34977 Eigenvalues --- 0.35012 0.35056 0.35390 0.35464 0.35822 Eigenvalues --- 0.35934 0.35948 0.35974 0.36029 0.36065 Eigenvalues --- 0.36148 0.36340 0.36490 0.36568 0.36858 Eigenvalues --- 0.37583 0.41466 0.42327 0.42630 0.43045 Eigenvalues --- 0.43558 0.44952 0.45561 0.46412 0.46905 Eigenvalues --- 0.47117 0.47449 0.48014 0.48209 0.48402 Eigenvalues --- 0.48634 0.49496 0.50139 0.51714 0.52838 Eigenvalues --- 0.53619 0.53748 0.55978 0.57371 0.61575 Eigenvalues --- 0.65523 0.66512 1.28518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.32478483D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47717 0.52283 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002975 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 0.00000 -0.00000 2.53009 R10 2.44766 0.00000 -0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 -0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 -0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 -0.00000 0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 0.00000 2.03381 A30 1.91708 0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 -0.00000 -0.00000 0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 -0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 0.00000 2.12231 A53 2.09405 0.00000 -0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 -0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13793 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00001 0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00001 0.00000 3.13147 D13 1.97096 -0.00000 -0.00001 0.00001 0.00000 1.97096 D14 -2.23646 0.00000 -0.00001 0.00001 0.00000 -2.23646 D15 -0.16932 0.00000 -0.00001 0.00001 0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 0.00000 0.00065 D23 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 -0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 -0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 -0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 0.00000 0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 -0.00000 0.00000 0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 -0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 -0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 -0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 -0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 0.00000 0.00000 -1.04232 D58 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 -0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 0.00000 0.00000 -1.02361 D63 1.84481 0.00000 0.00000 0.00001 0.00001 1.84482 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29074 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87270 -0.00000 0.00000 0.00001 0.00001 0.87270 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 -0.00000 0.00000 0.00001 0.00001 2.96124 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 -0.00000 0.00000 0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D77 3.13576 0.00000 -0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 -0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 -0.00000 0.00000 0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07008 0.00000 0.00004 0.00000 0.00004 -3.07004 D90 0.07122 0.00000 0.00004 0.00000 0.00004 0.07126 D91 0.07350 0.00000 0.00004 0.00000 0.00004 0.07355 D92 -3.06839 0.00000 0.00004 0.00000 0.00004 -3.06834 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.731541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564437 2.599777 2 9 0 -3.557542 -0.955194 1.729969 3 9 0 -6.923256 -0.957181 -1.512640 4 8 0 -0.782796 0.323013 -1.210288 5 7 0 -2.190472 1.985942 0.815536 6 7 0 1.565188 -1.041343 0.233707 7 7 0 -1.982638 2.729247 -0.292324 8 7 0 -3.806289 3.454638 0.810996 9 7 0 8.667002 0.761046 -1.745551 10 6 0 -1.503977 -0.181572 -0.113332 11 6 0 -0.863020 -1.542984 0.272750 12 6 0 -1.380915 0.814005 1.059674 13 6 0 -2.968598 -0.394084 -0.487067 14 6 0 -0.774504 -2.470716 -0.935640 15 6 0 0.493436 -1.360967 0.887045 16 6 0 -3.929607 -0.773103 0.443008 17 6 0 -3.407209 -0.213346 -1.795956 18 6 0 2.658348 -0.932584 1.061960 19 6 0 -5.260548 -0.969035 0.133876 20 6 0 -4.733952 -0.399450 -2.159451 21 6 0 -3.286270 2.421628 1.449543 22 6 0 2.399021 -1.179764 2.382812 23 6 0 -5.637145 -0.774502 -1.182856 24 6 0 3.955750 -0.572924 0.480571 25 6 0 -2.976681 3.597026 -0.247152 26 6 0 5.120961 -0.528715 1.253753 27 6 0 4.036981 -0.265444 -0.881516 28 6 0 6.333022 -0.185297 0.687634 29 6 0 5.244344 0.078595 -1.459332 30 6 0 6.401072 0.120848 -0.675768 31 6 0 7.651086 0.474200 -1.265732 32 1 0 -1.516354 -1.984672 1.025795 33 1 0 -0.338585 1.115783 1.145174 34 1 0 -1.705197 0.377040 1.998915 35 1 0 -0.101484 -2.047689 -1.677021 36 1 0 -1.756170 -2.607087 -1.386160 37 1 0 -0.393836 -3.444390 -0.632697 38 1 0 -1.026782 1.259136 -1.300733 39 1 0 -2.679455 0.074519 -2.539658 40 1 0 -5.971759 -1.258709 0.891676 41 1 0 -5.066923 -0.258368 -3.176676 42 1 0 -3.653706 1.967989 2.354738 43 1 0 3.073732 -1.158491 3.221082 44 1 0 -3.098686 4.356356 -1.001203 45 1 0 5.086036 -0.768846 2.306783 46 1 0 3.137229 -0.299713 -1.477154 47 1 0 7.227840 -0.154808 1.291990 48 1 0 5.298199 0.315221 -2.512080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433318 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518677 4.240064 6.279773 0.000000 5 N 4.941228 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666630 3.075649 4.858803 7 N 5.852291 4.488329 6.283998 2.841170 1.350205 8 N 7.008611 4.511430 5.880384 4.799394 2.183564 9 N 9.328493 12.824359 15.686385 9.475076 11.222490 10 C 3.786669 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384906 3.809208 12 C 3.543400 2.883932 6.361716 2.398238 1.445137 13 C 4.970094 2.361557 4.124099 2.411432 2.822549 14 C 3.954061 4.140964 6.358527 2.807209 4.993334 15 C 1.743271 4.157594 7.805693 2.977140 4.290720 16 C 5.210161 1.351983 3.580555 3.719849 3.282635 17 C 6.197011 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251723 9.921507 4.310581 5.664766 19 C 6.520912 2.334081 2.340032 4.850404 4.315311 20 C 7.351536 4.101266 2.349995 4.127287 4.583660 21 C 5.785902 3.399287 5.780877 4.212632 1.338865 22 C 1.710317 5.996438 10.105886 5.029182 5.791502 23 C 7.462298 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066766 5.110336 6.666037 25 C 6.972039 4.996911 6.157736 4.057084 2.083992 26 C 4.692397 8.702016 12.365260 6.453781 7.744197 27 C 4.963131 8.060545 11.000164 4.866685 6.835927 28 C 6.063433 9.975092 13.459788 7.382097 8.796624 29 C 6.277312 9.418788 12.211722 6.037233 8.005592 30 C 6.748423 10.301429 13.394036 7.206563 8.917242 31 C 8.171208 11.689771 14.646544 8.435420 10.172184 32 H 2.788452 2.392099 6.060856 3.295995 4.032917 33 H 3.236867 3.872030 7.397232 2.524681 2.072516 34 H 3.184683 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974481 6.910339 2.510428 5.181398 36 H 4.820706 3.960297 5.425583 3.092551 5.111946 37 H 3.909469 4.667690 7.042289 3.831217 5.900321 38 H 5.131452 4.526937 6.302806 0.971615 2.522106 39 H 6.390505 4.478958 4.486537 2.329439 3.892297 40 H 6.938939 2.573578 2.603267 5.817683 4.983140 41 H 8.298887 5.180634 2.589078 4.749571 5.408202 42 H 5.648161 2.990749 5.848349 4.863896 2.123798 43 H 2.442509 6.799892 11.062929 6.058440 6.586802 44 H 7.925270 5.990193 6.566778 4.655633 3.121579 45 H 4.421378 8.664807 12.603434 6.928574 7.922137 46 H 4.892390 7.452198 10.082007 3.978141 6.234184 47 H 6.760357 10.823904 14.448642 8.405950 9.670286 48 H 7.097905 9.901166 12.328091 6.218780 8.363285 6 7 8 9 10 6 N 0.000000 7 N 5.203953 0.000000 8 N 7.028504 2.251491 0.000000 9 N 7.589587 10.927054 13.014390 0.000000 10 C 3.206153 2.955338 4.401937 10.344152 0.000000 11 C 2.479790 4.452506 5.824841 10.010165 1.553489 12 C 3.578276 2.420356 3.594054 10.432293 1.543457 13 C 4.636127 3.281043 4.147211 11.760327 1.526419 14 C 2.980711 5.377087 6.881300 10.012106 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074047 4.245517 12.877032 2.557949 17 C 5.434137 3.598495 4.517695 12.113569 2.540576 18 C 1.375802 6.064804 7.816792 6.845028 4.389793 19 C 6.826849 4.960205 4.705554 14.159875 3.846171 20 C 6.768929 4.565593 4.953596 13.457475 3.829727 21 C 6.083344 2.197314 1.321087 12.483864 3.520767 22 C 2.309349 6.452570 7.902795 7.752271 4.739253 23 C 7.345166 5.140499 5.021265 14.397331 4.310282 24 C 2.448499 6.838579 8.750982 5.378753 5.505860 25 C 6.509552 1.320303 1.352110 12.077389 4.057655 26 C 3.734542 7.966542 9.785649 4.820136 6.773421 27 C 2.820550 6.749158 8.844235 4.820512 5.594583 28 C 4.865296 8.865951 10.773578 3.501916 7.877824 29 C 4.202003 7.785701 9.923005 3.501749 6.886163 30 C 5.056047 8.788479 10.840426 2.586257 7.930800 31 C 6.448515 9.941902 12.019454 1.159565 9.250581 32 H 3.318610 4.916899 5.905594 10.905047 2.132823 33 H 3.017999 2.715249 4.196056 9.464815 2.150606 34 H 3.977837 3.295395 3.911182 11.034083 2.194111 35 H 2.727895 5.317447 7.084589 9.207607 2.809715 36 H 4.013346 5.451993 6.765722 10.959744 2.750784 37 H 3.219172 6.383882 7.831071 10.051015 3.485418 38 H 3.790121 2.022814 4.123747 9.716759 1.926986 39 H 5.191695 3.547344 4.890996 11.394912 2.708208 40 H 7.568735 5.763570 5.187621 15.010919 4.704396 41 H 7.498577 5.172827 5.592597 13.845866 4.699421 42 H 6.386838 3.221634 2.148615 13.041047 3.915778 43 H 3.348707 7.281855 8.626944 7.722482 5.747008 44 H 7.239604 2.096557 2.144263 12.325247 4.891237 45 H 4.094908 8.304106 9.957342 5.620079 7.044865 46 H 2.438928 6.065597 8.218469 5.636988 4.838880 47 H 5.828510 9.780631 11.619443 3.483766 8.844223 48 H 4.828559 7.985326 10.187761 3.483556 7.229826 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876368 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838911 4.483978 17 C 3.538415 3.649101 1.392205 3.573095 4.871402 18 C 3.659983 4.400708 5.861057 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850103 5.816287 20 C 4.712471 4.803966 2.431742 4.633043 6.126274 21 C 4.793238 2.523257 3.432144 5.994423 5.376858 22 C 3.901948 4.473671 6.137168 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155923 6.497111 24 C 4.919832 5.544270 6.993919 5.289855 3.574053 25 C 5.581896 3.464025 3.998323 6.491618 6.157094 26 C 6.148100 6.641909 8.275841 6.581893 4.716048 27 C 5.193692 5.855512 7.017854 5.293065 4.109099 28 C 7.334743 7.787288 9.377828 7.640359 5.960095 29 C 6.552062 7.126029 8.283788 6.557421 5.490807 30 C 7.512327 8.003222 9.385706 7.633651 6.287951 31 C 8.884028 9.332740 10.683536 8.931521 7.696379 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193748 3.015113 35 H 2.153199 4.161217 3.517206 1.086993 2.720285 36 H 2.163796 4.222178 2.678755 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718251 3.897209 2.125164 3.560890 4.885709 40 H 5.153940 5.039862 3.415770 5.640878 6.466005 41 H 5.587627 5.716930 3.413998 5.323682 6.974750 42 H 4.944647 2.859099 3.758273 6.230449 5.516779 43 H 4.933408 5.329757 7.130529 5.814567 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334655 6.773638 8.533650 6.910543 4.843371 46 H 4.539810 5.299952 6.186300 4.506456 3.702072 47 H 8.272115 8.666213 10.353243 8.623414 6.853539 48 H 7.012048 7.590572 8.540710 6.864716 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743587 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410762 4.182221 6.836625 4.138278 4.804072 22 C 6.631722 7.218613 1.368576 7.985682 8.492370 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887987 7.715248 1.466499 9.231319 9.083542 25 C 4.525751 4.135587 7.347427 5.119584 4.766206 26 C 9.090094 9.062553 2.502870 10.451016 10.430052 27 C 8.091885 7.500325 2.474429 9.379237 8.864555 28 C 10.282359 10.051921 3.768525 11.633217 11.429334 29 C 9.407745 8.663020 3.750569 10.676544 10.014244 30 C 10.429465 9.877697 4.258803 11.740389 11.245478 31 C 11.772341 11.092329 5.685475 13.067216 12.447939 32 H 2.762486 3.830824 4.305384 3.980707 4.797047 33 H 4.117811 4.453458 3.631025 5.440120 5.704010 34 H 2.948164 4.200767 4.651186 4.234478 5.202721 35 H 4.557808 3.782430 4.045015 5.573040 4.940565 36 H 3.381298 2.936641 5.318385 4.156246 3.786663 37 H 4.560109 4.568724 4.300798 5.513611 5.517177 38 H 3.949306 2.842513 4.895522 4.994759 4.151074 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353269 4.695449 7.065877 4.017496 5.210528 43 H 7.544068 8.250246 2.210291 8.889710 9.512424 44 H 5.393285 4.648547 8.085355 5.858484 5.160749 45 H 9.206275 9.448612 2.733142 10.574186 10.794252 46 H 7.338344 6.552768 2.660253 8.577066 7.901327 47 H 11.206769 11.074435 4.640916 12.568374 12.452179 48 H 9.750353 8.750791 4.615148 10.960726 10.063754 21 22 23 24 25 21 C 0.000000 22 C 6.794377 0.000000 23 C 4.761448 8.801034 0.000000 24 C 7.896399 2.531834 9.738135 0.000000 25 C 2.087146 7.657193 5.202295 8.122602 0.000000 26 C 8.912036 3.017879 11.033328 1.399100 9.211203 27 C 8.141511 3.764934 9.692196 1.398722 8.031970 28 C 9.995366 4.397608 12.129748 2.417550 10.092094 29 C 9.312505 4.943825 10.918380 2.418300 9.024078 30 C 10.181117 5.202204 12.082113 2.792497 10.010483 31 C 11.436388 6.605427 13.347031 4.219188 11.123802 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238321 3.780975 6.088320 4.662054 3.880037 34 H 2.642336 4.406316 5.187478 5.937518 4.126717 35 H 6.316095 4.846448 5.701644 4.826105 6.494158 36 H 5.972469 5.788611 4.296704 6.344174 6.424796 37 H 6.863823 4.692747 5.909592 5.329501 7.510079 38 H 3.744421 5.590426 5.040340 5.599564 3.221470 39 H 4.668069 7.182956 3.362987 7.318942 4.213311 40 H 4.589983 8.502922 2.156410 9.959656 5.817696 41 H 5.635157 9.353993 2.137022 9.740792 5.274020 42 H 1.077115 6.822363 4.895902 8.238481 3.143558 43 H 7.510342 1.076282 9.768393 2.937898 8.441036 44 H 3.128021 8.504409 5.727344 8.732613 1.077061 45 H 9.000528 2.719317 11.276712 2.156614 9.517922 46 H 7.565223 4.027254 8.792137 2.139464 7.353732 47 H 10.826327 5.055484 13.115515 3.397027 10.980777 48 H 9.686306 5.882192 11.069602 3.398077 9.185520 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060075 7.492661 8.367447 33 H 5.702877 5.016058 6.812671 6.247264 7.051858 34 H 6.926189 6.456181 8.163862 7.768183 8.539974 35 H 6.178240 4.575600 7.103729 5.757287 6.927359 36 H 7.653999 6.268856 8.694867 7.498363 8.630579 37 H 6.517119 5.458914 7.590492 6.699539 7.673562 38 H 6.893225 5.304883 7.759298 6.383248 7.540510 39 H 8.694846 6.926436 9.576412 7.997107 9.269963 40 H 11.122609 10.213014 12.353197 11.537616 12.547789 41 H 11.112820 9.388763 12.037316 10.458731 11.743647 42 H 9.189150 8.637605 10.351358 9.863683 10.662760 43 H 2.908289 4.307747 4.241277 5.305488 5.281415 44 H 9.824018 8.502535 10.603579 9.386974 10.406288 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370122 3.318767 0.000000 34 H 9.909965 2.561310 1.772637 0.000000 35 H 8.162808 3.051400 4.246005 4.686545 0.000000 36 H 9.899763 2.502486 4.719848 4.512908 1.770738 37 H 8.970889 2.478189 4.894800 4.821658 1.768292 38 H 8.713366 4.021779 2.544921 3.482243 3.454397 39 H 10.416464 4.278496 4.487972 4.651811 3.448745 40 H 13.901054 4.516154 6.118425 4.701617 6.456068 41 H 12.881620 5.766058 6.551630 6.204166 5.486913 42 H 11.964010 4.685925 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596262 5.166209 5.904581 44 H 11.432354 6.842597 4.767222 5.174695 7.102938 45 H 4.570285 6.834524 5.858983 6.894106 6.664571 46 H 4.584599 5.546140 4.578375 5.999178 3.685733 47 H 2.667720 8.937572 7.673770 8.976734 8.131237 48 H 2.667347 8.015248 6.766812 8.330693 5.952919 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935350 4.792708 0.000000 39 H 3.061702 4.609043 2.381089 0.000000 40 H 4.977735 6.181759 5.966490 4.938706 0.000000 41 H 4.436610 6.201638 4.705818 2.493313 4.286128 42 H 6.206953 6.988946 4.556936 5.337556 4.233852 43 H 6.830304 5.665772 6.565511 8.234415 9.341150 44 H 7.102117 8.264602 3.738352 4.569106 6.585324 45 H 7.989540 6.769644 7.381966 9.192503 11.158734 46 H 5.410879 4.803178 4.449733 5.924760 9.460692 47 H 9.690129 8.521485 8.766997 10.624905 13.251727 48 H 7.718271 7.075734 6.508742 7.981332 11.877490 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392872 7.468858 0.000000 44 H 5.468301 4.156283 9.291930 0.000000 45 H 11.550389 9.158366 2.244356 10.207847 0.000000 46 H 8.378436 8.120509 4.776499 7.796932 4.282069 47 H 13.082083 11.137493 4.688858 11.499847 2.448300 48 H 10.402232 10.322507 6.323703 9.440402 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066551180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668389172 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2434 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3133 621. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000650 -0.000003252 -0.000002005 2 9 0.000000406 -0.000003347 -0.000000822 3 9 0.000000096 0.000000008 -0.000000531 4 8 -0.000000250 0.000001375 0.000000627 5 7 -0.000000619 -0.000001674 0.000002994 6 7 0.000000230 0.000000115 -0.000001382 7 7 -0.000000823 -0.000000134 0.000003915 8 7 -0.000000981 -0.000002233 0.000005178 9 7 -0.000000396 0.000004822 0.000000375 10 6 -0.000000003 -0.000000275 0.000000020 11 6 0.000000473 -0.000000659 -0.000001850 12 6 -0.000000137 -0.000001864 0.000001346 13 6 0.000000057 -0.000000214 -0.000000141 14 6 0.000000597 0.000001035 -0.000003096 15 6 0.000000474 -0.000001011 -0.000001749 16 6 0.000000287 -0.000001713 -0.000000548 17 6 -0.000000137 0.000001403 0.000000152 18 6 0.000000360 -0.000000645 -0.000001362 19 6 0.000000224 -0.000001715 -0.000000690 20 6 -0.000000081 0.000001509 0.000000021 21 6 -0.000000626 -0.000002892 0.000003653 22 6 0.000000513 -0.000002488 -0.000001640 23 6 0.000000107 -0.000000060 -0.000000401 24 6 0.000000204 0.000000490 -0.000000958 25 6 -0.000001003 -0.000000595 0.000005127 26 6 0.000000216 -0.000000187 -0.000001025 27 6 -0.000000028 0.000002327 -0.000000598 28 6 0.000000067 0.000000914 -0.000000683 29 6 -0.000000142 0.000003454 -0.000000227 30 6 -0.000000107 0.000002757 -0.000000319 31 6 -0.000000322 0.000003880 0.000000090 32 1 0.000000633 -0.000001816 -0.000002376 33 1 -0.000000240 -0.000001628 0.000001649 34 1 0.000000037 -0.000003149 0.000000780 35 1 0.000000403 0.000002192 -0.000002579 36 1 0.000000604 0.000001331 -0.000003185 37 1 0.000000910 0.000000724 -0.000004423 38 1 -0.000000511 0.000001429 0.000001907 39 1 -0.000000274 0.000002608 0.000000474 40 1 0.000000417 -0.000002924 -0.000001003 41 1 -0.000000241 0.000002762 0.000000243 42 1 -0.000000377 -0.000004180 0.000003048 43 1 0.000000600 -0.000003414 -0.000001680 44 1 -0.000001386 0.000000447 0.000006208 45 1 0.000000400 -0.000001602 -0.000001352 46 1 -0.000000073 0.000002863 -0.000000552 47 1 0.000000139 0.000000367 -0.000000709 48 1 -0.000000348 0.000004860 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006208 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000017 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 90 DE= -1.27D-11 DEPred=-1.73D-11 R= 7.35D-01 Trust test= 7.35D-01 RLast= 9.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00096 0.00219 0.00335 0.00341 0.00626 Eigenvalues --- 0.00824 0.00995 0.01284 0.01484 0.01611 Eigenvalues --- 0.01718 0.01874 0.01953 0.02121 0.02125 Eigenvalues --- 0.02181 0.02189 0.02210 0.02230 0.02236 Eigenvalues --- 0.02242 0.02246 0.02257 0.02285 0.02297 Eigenvalues --- 0.02307 0.02316 0.02321 0.02335 0.02508 Eigenvalues --- 0.02545 0.02629 0.03185 0.03296 0.04046 Eigenvalues --- 0.04942 0.05173 0.05196 0.05421 0.05628 Eigenvalues --- 0.05673 0.05748 0.06026 0.06461 0.06564 Eigenvalues --- 0.07570 0.08291 0.08640 0.09387 0.12422 Eigenvalues --- 0.14737 0.15218 0.15555 0.15949 0.15988 Eigenvalues --- 0.16001 0.16002 0.16004 0.16005 0.16011 Eigenvalues --- 0.16031 0.16062 0.16087 0.16526 0.17227 Eigenvalues --- 0.18152 0.20018 0.20770 0.21923 0.22190 Eigenvalues --- 0.22784 0.22887 0.23110 0.24037 0.24112 Eigenvalues --- 0.24254 0.24620 0.24777 0.24983 0.25081 Eigenvalues --- 0.25263 0.25895 0.26808 0.27103 0.27937 Eigenvalues --- 0.28702 0.29419 0.29861 0.30545 0.32204 Eigenvalues --- 0.33188 0.33419 0.34209 0.34669 0.34977 Eigenvalues --- 0.35012 0.35059 0.35391 0.35468 0.35813 Eigenvalues --- 0.35934 0.35951 0.35979 0.36030 0.36065 Eigenvalues --- 0.36148 0.36351 0.36492 0.36570 0.36862 Eigenvalues --- 0.37603 0.41463 0.42354 0.42667 0.43051 Eigenvalues --- 0.43559 0.45002 0.45658 0.46406 0.46878 Eigenvalues --- 0.47120 0.47451 0.47957 0.48218 0.48399 Eigenvalues --- 0.48634 0.49484 0.50151 0.51717 0.52889 Eigenvalues --- 0.53611 0.53751 0.55971 0.57384 0.61693 Eigenvalues --- 0.65513 0.66643 1.28508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-5.72860259D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66531 0.33469 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 -0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 -0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 -0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 -0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 -0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 0.00000 0.00000 3.13133 D22 0.00065 -0.00000 -0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 -0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 -0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 -0.00000 -0.00000 -0.00000 -0.00001 1.84482 D64 -1.29074 -0.00000 -0.00000 -0.00000 -0.00001 -1.29074 D65 -2.27492 -0.00000 -0.00000 -0.00000 -0.00001 -2.27493 D66 0.87270 -0.00000 -0.00000 -0.00000 -0.00001 0.87270 D67 -0.18638 -0.00000 -0.00000 -0.00000 -0.00001 -0.18639 D68 2.96124 -0.00000 -0.00000 -0.00000 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00756 D75 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 -0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.07004 -0.00000 -0.00001 0.00000 -0.00001 -3.07005 D90 0.07126 -0.00000 -0.00001 0.00000 -0.00001 0.07124 D91 0.07355 -0.00000 -0.00001 0.00000 -0.00001 0.07353 D92 -3.06834 -0.00000 -0.00001 0.00000 -0.00001 -3.06836 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 -0.00000 0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 -0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 -0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.576695D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564427 2.599776 2 9 0 -3.557542 -0.955204 1.729966 3 9 0 -6.923253 -0.957185 -1.512645 4 8 0 -0.782797 0.323021 -1.210284 5 7 0 -2.190480 1.985942 0.815543 6 7 0 1.565190 -1.041340 0.233705 7 7 0 -1.982644 2.729252 -0.292314 8 7 0 -3.806302 3.454632 0.811003 9 7 0 8.667010 0.761026 -1.745554 10 6 0 -1.503978 -0.181568 -0.113330 11 6 0 -0.863018 -1.542980 0.272748 12 6 0 -1.380921 0.814006 1.059679 13 6 0 -2.968598 -0.394083 -0.487067 14 6 0 -0.774501 -2.470709 -0.935643 15 6 0 0.493437 -1.360962 0.887044 16 6 0 -3.929607 -0.773108 0.443006 17 6 0 -3.407209 -0.213339 -1.795955 18 6 0 2.658350 -0.932580 1.061958 19 6 0 -5.260547 -0.969042 0.133871 20 6 0 -4.733951 -0.399445 -2.159452 21 6 0 -3.286282 2.421622 1.449547 22 6 0 2.399022 -1.179756 2.382811 23 6 0 -5.637144 -0.774504 -1.182860 24 6 0 3.955753 -0.572924 0.480569 25 6 0 -2.976690 3.597027 -0.247142 26 6 0 5.120961 -0.528699 1.253755 27 6 0 4.036988 -0.265464 -0.881522 28 6 0 6.333023 -0.185287 0.687636 29 6 0 5.244353 0.078570 -1.459338 30 6 0 6.401078 0.120838 -0.675771 31 6 0 7.651093 0.474184 -1.265735 32 1 0 -1.516351 -1.984671 1.025793 33 1 0 -0.338591 1.115787 1.145182 34 1 0 -1.705203 0.377038 1.998918 35 1 0 -0.101484 -2.047678 -1.677024 36 1 0 -1.756168 -2.607081 -1.386162 37 1 0 -0.393830 -3.444383 -0.632703 38 1 0 -1.026784 1.259145 -1.300725 39 1 0 -2.679455 0.074531 -2.539655 40 1 0 -5.971758 -1.258722 0.891670 41 1 0 -5.066922 -0.258358 -3.176676 42 1 0 -3.653719 1.967978 2.354739 43 1 0 3.073733 -1.158482 3.221081 44 1 0 -3.098695 4.356359 -1.001191 45 1 0 5.086033 -0.768814 2.306789 46 1 0 3.137239 -0.299744 -1.477163 47 1 0 7.227838 -0.154786 1.291994 48 1 0 5.298211 0.315180 -2.512090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433317 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518673 4.240064 6.279773 0.000000 5 N 4.941223 3.369772 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075651 4.858809 7 N 5.852284 4.488333 6.283999 2.841170 1.350205 8 N 7.008607 4.511433 5.880379 4.799392 2.183564 9 N 9.328494 12.824366 15.686389 9.475084 11.222510 10 C 3.786666 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543395 2.883933 6.361715 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411432 2.822548 14 C 3.954063 4.140960 6.358525 2.807210 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282636 17 C 6.197010 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664772 19 C 6.520912 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127286 4.583657 21 C 5.785899 3.399289 5.780872 4.212631 1.338865 22 C 1.710317 5.996440 10.105886 5.029179 5.791503 23 C 7.462298 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626057 11.066768 5.110339 6.666047 25 C 6.972033 4.996914 6.157736 4.057083 2.083992 26 C 4.692396 8.702017 12.365260 6.453780 7.744199 27 C 4.963132 8.060552 11.000168 4.866696 6.835950 28 C 6.063432 9.975094 13.459789 7.382098 8.796630 29 C 6.277312 9.418796 12.211727 6.037245 8.005616 30 C 6.748423 10.301434 13.394039 7.206569 8.917258 31 C 8.171208 11.689777 14.646548 8.435427 10.172202 32 H 2.788453 2.392096 6.060857 3.295995 4.032917 33 H 3.236860 3.872031 7.397232 2.524681 2.072516 34 H 3.184680 2.297469 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910335 2.510428 5.181398 36 H 4.820708 3.960291 5.425581 3.092553 5.111946 37 H 3.909474 4.667686 7.042288 3.831217 5.900321 38 H 5.131447 4.526938 6.302807 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329439 3.892293 40 H 6.938939 2.573578 2.603267 5.817683 4.983141 41 H 8.298887 5.180634 2.589078 4.749571 5.408199 42 H 5.648159 2.990749 5.848341 4.863894 2.123798 43 H 2.442509 6.799894 11.062930 6.058438 6.586801 44 H 7.925263 5.990197 6.566779 4.655632 3.121579 45 H 4.421377 8.664806 12.603433 6.928569 7.922129 46 H 4.892391 7.452208 10.082013 3.978158 6.234216 47 H 6.760357 10.823905 14.448642 8.405949 9.670287 48 H 7.097906 9.901176 12.328097 6.218796 8.363317 6 7 8 9 10 6 N 0.000000 7 N 5.203959 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589587 10.927074 13.014415 0.000000 10 C 3.206156 2.955339 4.401935 10.344159 0.000000 11 C 2.479790 4.452507 5.824840 10.010166 1.553489 12 C 3.578283 2.420356 3.594054 10.432308 1.543457 13 C 4.636129 3.281045 4.147209 11.760333 1.526419 14 C 2.980709 5.377088 6.881298 10.012102 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074050 4.245517 12.877038 2.557949 17 C 5.434138 3.598494 4.517689 12.113574 2.540576 18 C 1.375802 6.064807 7.816798 6.845029 4.389794 19 C 6.826850 4.960208 4.705553 14.159880 3.846171 20 C 6.768930 4.565593 4.953589 13.457479 3.829727 21 C 6.083351 2.197314 1.321087 12.483887 3.520765 22 C 2.309349 6.452568 7.902796 7.752271 4.739252 23 C 7.345166 5.140500 5.021261 14.397336 4.310281 24 C 2.448499 6.838587 8.750994 5.378753 5.505864 25 C 6.509557 1.320303 1.352110 12.077412 4.057655 26 C 3.734542 7.966541 9.785651 4.820136 6.773421 27 C 2.820550 6.749182 8.844261 4.820512 5.594592 28 C 4.865297 8.865955 10.773585 3.501916 7.877826 29 C 4.202004 7.785727 9.923033 3.501749 6.886173 30 C 5.056047 8.788495 10.840446 2.586257 7.930807 31 C 6.448516 9.941920 12.019476 1.159565 9.250588 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018007 2.715248 4.196057 9.464833 2.150606 34 H 3.977844 3.295395 3.911182 11.034098 2.194111 35 H 2.727894 5.317447 7.084587 9.207605 2.809715 36 H 4.013344 5.451995 6.765719 10.959742 2.750785 37 H 3.219167 6.383883 7.831070 10.051005 3.485418 38 H 3.790124 2.022814 4.123745 9.716771 1.926986 39 H 5.191696 3.547341 4.890989 11.394917 2.708208 40 H 7.568735 5.763574 5.187621 15.010924 4.704396 41 H 7.498578 5.172826 5.592588 13.845870 4.699421 42 H 6.386846 3.221634 2.148615 13.041070 3.915776 43 H 3.348707 7.281852 8.626945 7.722482 5.747007 44 H 7.239610 2.096557 2.144263 12.325271 4.891237 45 H 4.094909 8.304095 9.957334 5.620079 7.044862 46 H 2.438928 6.065631 8.218503 5.636988 4.838895 47 H 5.828511 9.780629 11.619445 3.483766 8.844223 48 H 4.828559 7.985361 10.187799 3.483556 7.229840 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573095 4.871403 18 C 3.659983 4.400713 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432141 5.994421 5.376860 22 C 3.901948 4.473671 6.137168 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544279 6.993922 5.289853 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641911 8.275841 6.581894 4.716048 27 C 5.193693 5.855532 7.017861 5.293058 4.109099 28 C 7.334744 7.787293 9.377829 7.640359 5.960095 29 C 6.552063 7.126048 8.283796 6.557414 5.490807 30 C 7.512328 8.003235 9.385711 7.633648 6.287952 31 C 8.884029 9.332754 10.683541 8.931517 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153939 5.039863 3.415770 5.640875 6.466005 41 H 5.587628 5.716929 3.413997 5.323683 6.974751 42 H 4.944646 2.859099 3.758269 6.230446 5.516781 43 H 4.933407 5.329757 7.130528 5.814567 3.485204 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334655 6.773632 8.533647 6.910547 4.843372 46 H 4.539810 5.299978 6.186310 4.506444 3.702073 47 H 8.272116 8.666214 10.353243 8.623416 6.853539 48 H 7.012048 7.590597 8.540720 6.864706 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410761 4.182215 6.836632 4.138276 4.804065 22 C 6.631723 7.218613 1.368576 7.985682 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715249 1.466499 9.231321 9.083543 25 C 4.525753 4.135584 7.347432 5.119586 4.766202 26 C 9.090094 9.062553 2.502870 10.451016 10.430051 27 C 8.091892 7.500332 2.474429 9.379243 8.864560 28 C 10.282361 10.051922 3.768525 11.633219 11.429334 29 C 9.407752 8.663027 3.750569 10.676550 10.014250 30 C 10.429470 9.877701 4.258803 11.740394 11.245482 31 C 11.772347 11.092334 5.685475 13.067220 12.447943 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631031 5.440120 5.704009 34 H 2.948164 4.200766 4.651192 4.234478 5.202719 35 H 4.557804 3.782428 4.045016 5.573036 4.940562 36 H 3.381294 2.936643 5.318385 4.156242 3.786664 37 H 4.560107 4.568726 4.300795 5.513609 5.517178 38 H 3.949307 2.842513 4.895522 4.994760 4.151074 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353266 4.695442 7.065886 4.017491 5.210520 43 H 7.544069 8.250246 2.210291 8.889711 9.512423 44 H 5.393288 4.648545 8.085358 5.858487 5.160747 45 H 9.206273 9.448609 2.733142 10.574184 10.794249 46 H 7.338353 6.552777 2.660254 8.577074 7.901334 47 H 11.206770 11.074434 4.640916 12.568374 12.452178 48 H 9.750363 8.750801 4.615148 10.960734 10.063762 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761442 8.801034 0.000000 24 C 7.896410 2.531834 9.738136 0.000000 25 C 2.087146 7.657192 5.202294 8.122611 0.000000 26 C 8.912040 3.017879 11.033328 1.399100 9.211203 27 C 8.141535 3.764935 9.692201 1.398722 8.031995 28 C 9.995374 4.397608 12.129749 2.417551 10.092099 29 C 9.312531 4.943825 10.918386 2.418300 9.024107 30 C 10.181135 5.202204 12.082117 2.792497 10.010501 31 C 11.436409 6.605427 13.347035 4.219189 11.123823 32 H 4.767352 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780975 6.088320 4.662064 3.880037 34 H 2.642337 4.406319 5.187477 5.937528 4.126717 35 H 6.316093 4.846450 5.701640 4.826104 6.494156 36 H 5.972466 5.788611 4.296702 6.344172 6.424796 37 H 6.863822 4.692748 5.909591 5.329496 7.510078 38 H 3.744420 5.590423 5.040341 5.599568 3.221469 39 H 4.668063 7.182955 3.362987 7.318944 4.213305 40 H 4.589982 8.502923 2.156410 9.959659 5.817699 41 H 5.635150 9.353993 2.137022 9.740793 5.274015 42 H 1.077115 6.822367 4.895895 8.238493 3.143558 43 H 7.510344 1.076282 9.768393 2.937898 8.441034 44 H 3.128021 8.504407 5.727345 8.732621 1.077061 45 H 9.000522 2.719316 11.276710 2.156614 9.517911 46 H 7.565255 4.027255 8.792144 2.139464 7.353768 47 H 10.826330 5.055484 13.115514 3.397027 10.980776 48 H 9.686340 5.882193 11.069609 3.398077 9.185558 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060075 7.492660 8.367447 33 H 5.702879 5.016082 6.812677 6.247288 7.051874 34 H 6.926192 6.456199 8.163868 7.768201 8.539987 35 H 6.178243 4.575594 7.103731 5.757281 6.927357 36 H 7.654001 6.268851 8.694868 7.498358 8.630577 37 H 6.517120 5.458900 7.590491 6.699524 7.673553 38 H 6.893223 5.304899 7.759299 6.383265 7.540520 39 H 8.694845 6.926443 9.576412 7.997114 9.269966 40 H 11.122610 10.213020 12.353199 11.537622 12.547793 41 H 11.112819 9.388768 12.037316 10.458736 11.743650 42 H 9.189155 8.637629 10.351368 9.863708 10.662779 43 H 2.908288 4.307748 4.241276 5.305489 5.281415 44 H 9.824017 8.502560 10.603583 9.387003 10.406306 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370139 3.318767 0.000000 34 H 9.909979 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246007 4.686546 0.000000 36 H 9.899761 2.502486 4.719849 4.512907 1.770738 37 H 8.970880 2.478189 4.894801 4.821658 1.768292 38 H 8.713377 4.021779 2.544921 3.482242 3.454397 39 H 10.416469 4.278499 4.487971 4.651809 3.448744 40 H 13.901059 4.516153 6.118425 4.701617 6.456063 41 H 12.881623 5.766061 6.551629 6.204165 5.486911 42 H 11.964031 4.685923 3.630335 2.540554 6.708128 43 H 6.614329 5.154682 4.596260 5.166210 5.904583 44 H 11.432375 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834525 5.858976 6.894102 6.664577 46 H 4.584599 5.546140 4.578407 5.999201 3.685721 47 H 2.667720 8.937572 7.673771 8.976737 8.131241 48 H 2.667347 8.015247 6.766841 8.330716 5.952910 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061707 4.609046 2.381088 0.000000 40 H 4.977729 6.181756 5.966491 4.938706 0.000000 41 H 4.436613 6.201640 4.705817 2.493313 4.286128 42 H 6.206949 6.988944 4.556935 5.337549 4.233848 43 H 6.830305 5.665773 6.565507 8.234414 9.341151 44 H 7.102118 8.264602 3.738351 4.569101 6.585328 45 H 7.989544 6.769651 7.381958 9.192500 11.158732 46 H 5.410870 4.803156 4.449759 5.924770 9.460699 47 H 9.690131 8.521486 8.766994 10.624904 13.251727 48 H 7.718263 7.075714 6.508766 7.981342 11.877497 41 42 43 44 45 41 H 0.000000 42 H 6.127828 0.000000 43 H 10.392871 7.468863 0.000000 44 H 5.468297 4.156283 9.291927 0.000000 45 H 11.550387 9.158362 2.244353 10.207835 0.000000 46 H 8.378443 8.120539 4.776501 7.796968 4.282069 47 H 13.082082 11.137498 4.688856 11.499844 2.448299 48 H 10.402240 10.322540 6.323704 9.440443 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900747 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063790199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665628179 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1458. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2308 1772. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000673 -0.000003267 -0.000002041 2 9 0.000000395 -0.000003327 -0.000000826 3 9 0.000000125 0.000000009 -0.000000521 4 8 -0.000000197 0.000001371 0.000000649 5 7 -0.000000479 -0.000001737 0.000002975 6 7 0.000000315 0.000000171 -0.000001432 7 7 -0.000000892 -0.000000270 0.000003944 8 7 -0.000000971 -0.000002205 0.000005013 9 7 -0.000000363 0.000004843 0.000000347 10 6 0.000000016 -0.000000297 0.000000020 11 6 0.000000431 -0.000000588 -0.000001859 12 6 -0.000000195 -0.000001787 0.000001336 13 6 0.000000019 -0.000000226 -0.000000117 14 6 0.000000610 0.000001014 -0.000003099 15 6 0.000000411 -0.000001078 -0.000001691 16 6 0.000000203 -0.000001748 -0.000000557 17 6 -0.000000118 0.000001398 0.000000161 18 6 0.000000327 -0.000000692 -0.000001314 19 6 0.000000295 -0.000001695 -0.000000684 20 6 -0.000000122 0.000001496 0.000000020 21 6 -0.000000550 -0.000002862 0.000003655 22 6 0.000000515 -0.000002470 -0.000001644 23 6 0.000000071 -0.000000055 -0.000000395 24 6 0.000000169 0.000000503 -0.000001003 25 6 -0.000001092 -0.000000453 0.000005241 26 6 0.000000295 -0.000000201 -0.000001020 27 6 -0.000000014 0.000002352 -0.000000615 28 6 0.000000111 0.000000927 -0.000000799 29 6 -0.000000094 0.000003468 -0.000000170 30 6 -0.000000062 0.000002762 -0.000000294 31 6 -0.000000471 0.000003830 0.000000183 32 1 0.000000640 -0.000001809 -0.000002376 33 1 -0.000000252 -0.000001629 0.000001650 34 1 0.000000049 -0.000003170 0.000000784 35 1 0.000000418 0.000002200 -0.000002588 36 1 0.000000601 0.000001337 -0.000003182 37 1 0.000000912 0.000000719 -0.000004419 38 1 -0.000000504 0.000001436 0.000001893 39 1 -0.000000278 0.000002593 0.000000465 40 1 0.000000411 -0.000002914 -0.000001020 41 1 -0.000000236 0.000002758 0.000000235 42 1 -0.000000387 -0.000004205 0.000003095 43 1 0.000000589 -0.000003407 -0.000001697 44 1 -0.000001376 0.000000427 0.000006209 45 1 0.000000395 -0.000001626 -0.000001340 46 1 -0.000000094 0.000002876 -0.000000543 47 1 0.000000109 0.000000345 -0.000000726 48 1 -0.000000359 0.000004884 0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000026 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 91 DE= -9.09D-13 DEPred=-3.58D-12 R= 2.54D-01 Trust test= 2.54D-01 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00235 0.00322 0.00374 0.00631 Eigenvalues --- 0.00822 0.00996 0.01284 0.01491 0.01611 Eigenvalues --- 0.01718 0.01874 0.01955 0.02121 0.02125 Eigenvalues --- 0.02181 0.02189 0.02210 0.02230 0.02236 Eigenvalues --- 0.02242 0.02245 0.02257 0.02285 0.02302 Eigenvalues --- 0.02305 0.02316 0.02320 0.02334 0.02508 Eigenvalues --- 0.02545 0.02628 0.03180 0.03298 0.04035 Eigenvalues --- 0.04936 0.05127 0.05192 0.05435 0.05630 Eigenvalues --- 0.05672 0.05747 0.06039 0.06440 0.06551 Eigenvalues --- 0.07573 0.08276 0.08651 0.09367 0.12417 Eigenvalues --- 0.14686 0.15208 0.15560 0.15949 0.15988 Eigenvalues --- 0.16001 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16031 0.16063 0.16087 0.16541 0.17233 Eigenvalues --- 0.18117 0.20014 0.20688 0.21887 0.22175 Eigenvalues --- 0.22707 0.22856 0.23103 0.23998 0.24100 Eigenvalues --- 0.24277 0.24563 0.24773 0.24983 0.25077 Eigenvalues --- 0.25265 0.25900 0.26826 0.27026 0.27870 Eigenvalues --- 0.28684 0.29439 0.29854 0.30403 0.32111 Eigenvalues --- 0.33184 0.33420 0.34177 0.34679 0.34976 Eigenvalues --- 0.35013 0.35061 0.35396 0.35467 0.35821 Eigenvalues --- 0.35934 0.35947 0.35976 0.36030 0.36065 Eigenvalues --- 0.36149 0.36345 0.36493 0.36574 0.36856 Eigenvalues --- 0.37621 0.41533 0.42356 0.42689 0.43051 Eigenvalues --- 0.43560 0.44952 0.45549 0.46394 0.46888 Eigenvalues --- 0.47124 0.47453 0.47987 0.48215 0.48404 Eigenvalues --- 0.48652 0.49554 0.50127 0.51729 0.52826 Eigenvalues --- 0.53621 0.53760 0.55970 0.57370 0.61535 Eigenvalues --- 0.65505 0.66573 1.28510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.51509179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.38162004D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006017 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.88953 -0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00001 0.00001 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21777 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00001 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00001 0.00001 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00001 0.00001 2.20358 D54 1.12645 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04741 D60 -3.11334 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84482 0.00000 0.00000 0.00002 0.00002 1.84484 D64 -1.29074 0.00000 0.00000 0.00002 0.00002 -1.29072 D65 -2.27493 0.00000 0.00000 0.00002 0.00002 -2.27490 D66 0.87270 0.00000 0.00000 0.00002 0.00002 0.87272 D67 -0.18639 0.00000 0.00000 0.00002 0.00002 -0.18636 D68 2.96124 0.00000 0.00000 0.00002 0.00002 2.96126 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07005 0.00000 0.00000 0.00008 0.00008 -3.06997 D90 0.07124 0.00000 0.00000 0.00008 0.00008 0.07132 D91 0.07353 0.00000 0.00000 0.00008 0.00008 0.07362 D92 -3.06836 0.00000 0.00000 0.00008 0.00008 -3.06827 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13958 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13389 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00001 -0.00001 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000408 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-1.752820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564455 2.599786 2 9 0 -3.557541 -0.955165 1.729980 3 9 0 -6.923257 -0.957180 -1.512628 4 8 0 -0.782792 0.322988 -1.210296 5 7 0 -2.190455 1.985947 0.815513 6 7 0 1.565183 -1.041348 0.233717 7 7 0 -1.982616 2.729241 -0.292354 8 7 0 -3.806267 3.454648 0.810955 9 7 0 8.666977 0.761100 -1.745548 10 6 0 -1.503974 -0.181581 -0.113334 11 6 0 -0.863024 -1.542992 0.272762 12 6 0 -1.380904 0.814008 1.059662 13 6 0 -2.968596 -0.394090 -0.487065 14 6 0 -0.774512 -2.470737 -0.935618 15 6 0 0.493432 -1.360977 0.887057 16 6 0 -3.929606 -0.773090 0.443016 17 6 0 -3.407207 -0.213367 -1.795956 18 6 0 2.658345 -0.932594 1.061968 19 6 0 -5.260548 -0.969019 0.133887 20 6 0 -4.733951 -0.399470 -2.159448 21 6 0 -3.286253 2.421642 1.449513 22 6 0 2.399022 -1.179782 2.382819 23 6 0 -5.637145 -0.774503 -1.182847 24 6 0 3.955744 -0.572925 0.480578 25 6 0 -2.976655 3.597024 -0.247192 26 6 0 5.120971 -0.528794 1.253739 27 6 0 4.036953 -0.265355 -0.881490 28 6 0 6.333027 -0.185362 0.687619 29 6 0 5.244312 0.078699 -1.459307 30 6 0 6.401056 0.120876 -0.675764 31 6 0 7.651065 0.474242 -1.265728 32 1 0 -1.516361 -1.984670 1.025812 33 1 0 -0.338572 1.115781 1.145155 34 1 0 -1.705185 0.377056 1.998909 35 1 0 -0.101489 -2.047721 -1.677002 36 1 0 -1.756179 -2.607107 -1.386138 37 1 0 -0.393850 -3.444411 -0.632665 38 1 0 -1.026771 1.259112 -1.300749 39 1 0 -2.679451 0.074482 -2.539663 40 1 0 -5.971761 -1.258679 0.891692 41 1 0 -5.066921 -0.258400 -3.176674 42 1 0 -3.653692 1.968012 2.354711 43 1 0 3.073734 -1.158507 3.221088 44 1 0 -3.098657 4.356347 -1.001250 45 1 0 5.086062 -0.769003 2.306752 46 1 0 3.137188 -0.299566 -1.477112 47 1 0 7.227859 -0.154935 1.291958 48 1 0 5.298150 0.315396 -2.512040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433325 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518688 4.240063 6.279773 0.000000 5 N 4.941247 3.369764 6.040004 2.975038 0.000000 6 N 2.557699 5.337464 8.666626 3.075642 4.858787 7 N 5.852309 4.488326 6.284003 2.841171 1.350205 8 N 7.008631 4.511421 5.880381 4.799391 2.183564 9 N 9.328493 12.824340 15.686368 9.475050 11.222438 10 C 3.786678 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119206 6.344858 2.384907 3.809208 12 C 3.543418 2.883929 6.361718 2.398238 1.445137 13 C 4.970100 2.361556 4.124099 2.411432 2.822550 14 C 3.954054 4.140968 6.358527 2.807208 4.993334 15 C 1.743271 4.157594 7.805691 2.977142 4.290719 16 C 5.210167 1.351983 3.580555 3.719848 3.282634 17 C 6.197016 3.606256 3.605016 2.741939 3.624533 18 C 2.533473 6.251719 9.921504 4.310579 5.664758 19 C 6.520916 2.334082 2.340032 4.850404 4.315311 20 C 7.351539 4.101266 2.349995 4.127286 4.583664 21 C 5.785921 3.399277 5.780874 4.212630 1.338865 22 C 1.710317 5.996440 10.105886 5.029188 5.791510 23 C 7.462301 3.583567 1.340227 4.976946 4.846978 24 C 3.971408 7.626045 11.066760 5.110326 6.666016 25 C 6.972058 4.996905 6.157740 4.057083 2.083992 26 C 4.692398 8.702021 12.365263 6.453791 7.744218 27 C 4.963129 8.060518 11.000143 4.866641 6.835846 28 C 6.063434 9.975092 13.459787 7.382099 8.796630 29 C 6.277310 9.418760 12.211700 6.037190 8.005508 30 C 6.748422 10.301413 13.394023 7.206542 8.917200 31 C 8.171207 11.689753 14.646529 8.435395 10.172136 32 H 2.788452 2.392101 6.060853 3.295996 4.032918 33 H 3.236889 3.872028 7.397233 2.524679 2.072516 34 H 3.184699 2.297467 6.429568 3.339570 2.055345 35 H 4.386788 4.974484 6.910341 2.510428 5.181398 36 H 4.820701 3.960303 5.425583 3.092549 5.111947 37 H 3.909457 4.667695 7.042287 3.831217 5.900321 38 H 5.131466 4.526935 6.302808 0.971615 2.522106 39 H 6.390511 4.478957 4.486537 2.329439 3.892302 40 H 6.938943 2.573578 2.603267 5.817682 4.983139 41 H 8.298890 5.180633 2.589078 4.749571 5.408208 42 H 5.648178 2.990735 5.848342 4.863893 2.123797 43 H 2.442510 6.799894 11.062930 6.058447 6.586810 44 H 7.925289 5.990188 6.566783 4.655633 3.121579 45 H 4.421380 8.664826 12.603445 6.928602 7.922199 46 H 4.892385 7.452157 10.081977 3.978065 6.234058 47 H 6.760359 10.823912 14.448646 8.405963 9.670316 48 H 7.097903 9.901127 12.328060 6.218718 8.363167 6 7 8 9 10 6 N 0.000000 7 N 5.203938 0.000000 8 N 7.028489 2.251491 0.000000 9 N 7.589584 10.926993 13.014328 0.000000 10 C 3.206145 2.955339 4.401934 10.344129 0.000000 11 C 2.479790 4.452507 5.824838 10.010161 1.553489 12 C 3.578262 2.420356 3.594053 10.432254 1.543457 13 C 4.636121 3.281046 4.147208 11.760306 1.526419 14 C 2.980716 5.377089 6.881297 10.012116 2.539390 15 C 1.295247 4.924602 6.456272 8.845375 2.526140 16 C 5.505313 4.074048 4.245511 12.877013 2.557949 17 C 5.434131 3.598503 4.517695 12.113548 2.540576 18 C 1.375802 6.064795 7.816784 6.845027 4.389789 19 C 6.826844 4.960207 4.705548 14.159857 3.846171 20 C 6.768924 4.565601 4.953596 13.457455 3.829727 21 C 6.083329 2.197314 1.321087 12.483811 3.520764 22 C 2.309349 6.452578 7.902804 7.752271 4.739257 23 C 7.345161 5.140504 5.021263 14.397313 4.310281 24 C 2.448498 6.838555 8.750960 5.378752 5.505851 25 C 6.509536 1.320303 1.352110 12.077322 4.057655 26 C 3.734539 7.966564 9.785675 4.820136 6.773428 27 C 2.820550 6.749066 8.844145 4.820511 5.594546 28 C 4.865293 8.865957 10.773587 3.501916 7.877825 29 C 4.202003 7.785605 9.922908 3.501749 6.886127 30 C 5.056045 8.788432 10.840379 2.586257 7.930782 31 C 6.448513 9.941846 12.019397 1.159565 9.250560 32 H 3.318611 4.916901 5.905592 10.905047 2.132823 33 H 3.017981 2.715247 4.196057 9.464770 2.150606 34 H 3.977823 3.295395 3.911183 11.034047 2.194112 35 H 2.727899 5.317448 7.084587 9.207615 2.809715 36 H 4.013349 5.451995 6.765719 10.959752 2.750784 37 H 3.219183 6.383883 7.831069 10.051040 3.485418 38 H 3.790109 2.022815 4.123745 9.716718 1.926986 39 H 5.191689 3.547354 4.890999 11.394889 2.708208 40 H 7.568731 5.763571 5.187613 15.010902 4.704396 41 H 7.498572 5.172837 5.592599 13.845847 4.699421 42 H 6.386824 3.221634 2.148615 13.040999 3.915774 43 H 3.348707 7.281864 8.626955 7.722482 5.747013 44 H 7.239589 2.096558 2.144263 12.325174 4.891237 45 H 4.094904 8.304172 9.957417 5.620080 7.044888 46 H 2.438930 6.065452 8.218330 5.636988 4.838821 47 H 5.828508 9.780663 11.619483 3.483766 8.844233 48 H 4.828559 7.985187 10.187621 3.483555 7.229776 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054124 0.000000 15 C 1.500154 2.876367 3.848210 2.482215 0.000000 16 C 3.166333 3.065129 1.390048 3.838914 4.483977 17 C 3.538413 3.649103 1.392205 3.573092 4.871401 18 C 3.659982 4.400700 5.861054 4.259195 2.213810 19 C 4.436998 4.368968 2.443189 4.850105 5.816286 20 C 4.712469 4.803969 2.431742 4.633040 6.126273 21 C 4.793236 2.523257 3.432140 5.994420 5.376856 22 C 3.901949 4.473677 6.137171 4.769686 2.429282 23 C 5.049912 5.066340 2.783879 5.155923 6.497110 24 C 4.919831 5.544252 6.993911 5.289860 3.574052 25 C 5.581896 3.464025 3.998324 6.491617 6.157093 26 C 6.148098 6.641924 8.275846 6.581880 4.716047 27 C 5.193691 5.855448 7.017824 5.293093 4.109098 28 C 7.334740 7.787291 9.377827 7.640350 5.960094 29 C 6.552060 7.125964 8.283757 6.557447 5.490805 30 C 7.512324 8.003189 9.385690 7.633659 6.287950 31 C 8.884025 9.332703 10.683517 8.931530 7.696377 32 H 1.090418 2.802158 2.632058 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169266 2.625486 34 H 2.715769 1.085482 2.893257 4.193748 3.015110 35 H 2.153199 4.161216 3.517207 1.086993 2.720284 36 H 2.163796 4.222178 2.678756 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756159 3.736627 39 H 3.718248 3.897211 2.125164 3.560884 4.885708 40 H 5.153941 5.039862 3.415770 5.640882 6.466004 41 H 5.587624 5.716933 3.413997 5.323678 6.974748 42 H 4.944643 2.859099 3.758267 6.230444 5.516776 43 H 4.933408 5.329764 7.130532 5.814563 3.485205 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334651 6.773685 8.533668 6.910513 4.843369 46 H 4.539809 5.299851 6.186253 4.506506 3.702071 47 H 8.272112 8.666234 10.353251 8.623396 6.853538 48 H 7.012046 7.590483 8.540667 6.864756 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618885 6.743584 0.000000 19 C 1.380346 2.780320 7.973176 0.000000 20 C 2.749433 1.388168 8.081322 2.420966 0.000000 21 C 3.410755 4.182221 6.836617 4.138272 4.804071 22 C 6.631724 7.218615 1.368576 7.985683 8.492371 23 C 2.357779 2.379790 8.595310 1.383275 1.382085 24 C 7.887979 7.715240 1.466499 9.231312 9.083535 25 C 4.525749 4.135593 7.347419 5.119584 4.766212 26 C 9.090099 9.062557 2.502869 10.451019 10.430055 27 C 8.091859 7.500298 2.474428 9.379215 8.864531 28 C 10.282359 10.051920 3.768525 11.633217 11.429332 29 C 9.407717 8.662991 3.750568 10.676519 10.014218 30 C 10.429450 9.877680 4.258802 11.740376 11.245464 31 C 11.772323 11.092310 5.685474 13.067199 12.447921 32 H 2.762486 3.830820 4.305385 3.980705 4.797043 33 H 4.117811 4.453458 3.631015 5.440121 5.704011 34 H 2.948166 4.200770 4.651176 4.234481 5.202724 35 H 4.557811 3.782429 4.045015 5.573043 4.940565 36 H 3.381303 2.936636 5.318386 4.156250 3.786660 37 H 4.560111 4.568720 4.300802 5.513612 5.517173 38 H 3.949306 2.842517 4.895517 4.994760 4.151077 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637943 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353259 4.695445 7.065870 4.017486 5.210524 43 H 7.544071 8.250249 2.210291 8.889712 9.512426 44 H 5.393284 4.648554 8.085347 5.858484 5.160756 45 H 9.206292 9.448628 2.733141 10.574200 10.794265 46 H 7.338303 6.552724 2.660252 8.577031 7.901290 47 H 11.206776 11.074441 4.640916 12.568380 12.452184 48 H 9.750315 8.750749 4.615147 10.960692 10.063717 21 22 23 24 25 21 C 0.000000 22 C 6.794385 0.000000 23 C 4.761444 8.801035 0.000000 24 C 7.896378 2.531834 9.738128 0.000000 25 C 2.087147 7.657202 5.202298 8.122578 0.000000 26 C 8.912060 3.017882 11.033331 1.399100 9.211228 27 C 8.141430 3.764932 9.692173 1.398722 8.031874 28 C 9.995375 4.397610 12.129747 2.417550 10.092102 29 C 9.312419 4.943823 10.918356 2.418300 9.023976 30 C 10.181075 5.202203 12.082100 2.792496 10.010432 31 C 11.436339 6.605426 13.347014 4.219188 11.123742 32 H 4.767350 4.221319 4.829445 5.677520 5.908325 33 H 3.238323 3.780984 6.088321 4.662031 3.880036 34 H 2.642337 4.406319 5.187481 5.937500 4.126718 35 H 6.316092 4.846445 5.701646 4.826107 6.494157 36 H 5.972466 5.788608 4.296704 6.344177 6.424796 37 H 6.863821 4.692741 5.909590 5.329512 7.510078 38 H 3.744420 5.590433 5.040342 5.599548 3.221469 39 H 4.668071 7.182959 3.362987 7.318934 4.213318 40 H 4.589976 8.502922 2.156410 9.959650 5.817694 41 H 5.635158 9.353995 2.137023 9.740785 5.274028 42 H 1.077115 6.822371 4.895895 8.238462 3.143559 43 H 7.510352 1.076282 9.768394 2.937898 8.441046 44 H 3.128021 8.504418 5.727349 8.732588 1.077061 45 H 9.000597 2.719322 11.276725 2.156613 9.517995 46 H 7.565098 4.027250 8.792103 2.139464 7.353584 47 H 10.826363 5.055488 13.115520 3.397027 10.980815 48 H 9.686184 5.882189 11.069567 3.398077 9.185370 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381130 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798948 6.118263 8.060073 7.492663 8.367447 33 H 5.702896 5.015979 6.812676 6.247187 7.051820 34 H 6.926200 6.456124 8.163863 7.768126 8.539944 35 H 6.178226 4.575628 7.103718 5.757312 6.927365 36 H 7.653987 6.268879 8.694859 7.498385 8.630585 37 H 6.517100 5.458967 7.590482 6.699590 7.673582 38 H 6.893239 5.304816 7.759301 6.383181 7.540477 39 H 8.694850 6.926407 9.576411 7.997075 9.269945 40 H 11.122612 10.212993 12.353197 11.537593 12.547776 41 H 11.112822 9.388740 12.037314 10.458705 11.743633 42 H 9.189172 8.637532 10.351367 9.863606 10.662723 43 H 2.908294 4.307744 4.241281 5.305486 5.281415 44 H 9.824045 8.502435 10.603588 9.386864 10.406234 45 H 1.080627 3.393992 2.125359 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370079 3.318769 0.000000 34 H 9.909931 2.561312 1.772638 0.000000 35 H 8.162815 3.051400 4.246001 4.686545 0.000000 36 H 9.899770 2.502487 4.719846 4.512911 1.770738 37 H 8.970912 2.478189 4.894798 4.821658 1.768292 38 H 8.713328 4.021779 2.544919 3.482243 3.454397 39 H 10.416443 4.278492 4.487973 4.651814 3.448741 40 H 13.901039 4.516153 6.118425 4.701619 6.456072 41 H 12.881602 5.766054 6.551631 6.204170 5.486912 42 H 11.963966 4.685920 3.630337 2.540554 6.708127 43 H 6.614329 5.154683 4.596272 5.166212 5.904577 44 H 11.432288 6.842597 4.767221 5.174696 7.102939 45 H 4.570286 6.834519 5.859042 6.894147 6.664541 46 H 4.584600 5.546145 4.578253 5.999093 3.685788 47 H 2.667719 8.937569 7.673796 8.976752 8.131218 48 H 2.667346 8.015252 6.766707 8.330616 5.952958 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935350 4.792708 0.000000 39 H 3.061694 4.609037 2.381094 0.000000 40 H 4.977740 6.181762 5.966490 4.938706 0.000000 41 H 4.436604 6.201632 4.705821 2.493312 4.286128 42 H 6.206949 6.988941 4.556934 5.337555 4.233840 43 H 6.830302 5.665766 6.565519 8.234419 9.341151 44 H 7.102118 8.264603 3.738352 4.569115 6.585323 45 H 7.989513 6.769595 7.382008 9.192519 11.158747 46 H 5.410920 4.803266 4.449622 5.924712 9.460660 47 H 9.690112 8.521459 8.767016 10.624911 13.251733 48 H 7.718305 7.075808 6.508644 7.981286 11.877458 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392874 7.468869 0.000000 44 H 5.468311 4.156283 9.291941 0.000000 45 H 11.550401 9.158431 2.244368 10.207924 0.000000 46 H 8.378402 8.120396 4.776493 7.796777 4.282068 47 H 13.082087 11.137527 4.688864 11.499887 2.448301 48 H 10.402196 10.322397 6.323699 9.440240 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473664 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900735 0.0620334 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4076021794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3677859695 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3317 2914. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 5 cycles NFock= 5 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000611 -0.000003291 -0.000002043 2 9 0.000000379 -0.000003344 -0.000000850 3 9 0.000000131 0.000000015 -0.000000510 4 8 -0.000000211 0.000001356 0.000000592 5 7 -0.000000517 -0.000001803 0.000002767 6 7 0.000000320 0.000000163 -0.000001349 7 7 -0.000000754 -0.000000147 0.000004031 8 7 -0.000000970 -0.000002086 0.000005080 9 7 -0.000000418 0.000004829 0.000000380 10 6 0.000000051 -0.000000261 0.000000036 11 6 0.000000411 -0.000000565 -0.000001761 12 6 -0.000000137 -0.000001741 0.000001367 13 6 0.000000004 -0.000000203 -0.000000212 14 6 0.000000614 0.000000943 -0.000003152 15 6 0.000000468 -0.000000969 -0.000001722 16 6 0.000000210 -0.000001761 -0.000000449 17 6 -0.000000114 0.000001423 0.000000168 18 6 0.000000282 -0.000000695 -0.000001335 19 6 0.000000325 -0.000001699 -0.000000645 20 6 -0.000000114 0.000001491 0.000000033 21 6 -0.000000535 -0.000002894 0.000003664 22 6 0.000000531 -0.000002463 -0.000001651 23 6 0.000000069 -0.000000053 -0.000000487 24 6 0.000000193 0.000000475 -0.000000944 25 6 -0.000001190 -0.000000678 0.000005248 26 6 0.000000290 -0.000000172 -0.000001039 27 6 -0.000000035 0.000002337 -0.000000733 28 6 0.000000019 0.000000871 -0.000000513 29 6 -0.000000259 0.000003431 -0.000000213 30 6 -0.000000120 0.000002772 -0.000000356 31 6 -0.000000221 0.000003885 0.000000038 32 1 0.000000665 -0.000001812 -0.000002391 33 1 -0.000000241 -0.000001639 0.000001694 34 1 0.000000003 -0.000003198 0.000000740 35 1 0.000000419 0.000002202 -0.000002608 36 1 0.000000624 0.000001337 -0.000003169 37 1 0.000000904 0.000000733 -0.000004429 38 1 -0.000000561 0.000001402 0.000001937 39 1 -0.000000265 0.000002618 0.000000489 40 1 0.000000409 -0.000002927 -0.000001001 41 1 -0.000000252 0.000002766 0.000000234 42 1 -0.000000426 -0.000004173 0.000003098 43 1 0.000000597 -0.000003389 -0.000001684 44 1 -0.000001362 0.000000419 0.000006220 45 1 0.000000418 -0.000001601 -0.000001356 46 1 -0.000000037 0.000002860 -0.000000534 47 1 0.000000141 0.000000372 -0.000000710 48 1 -0.000000346 0.000004860 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000037 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 92 DE= 1.41D-11 DEPred=-1.75D-11 R=-8.04D-01 Trust test=-8.04D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00221 0.00333 0.00339 0.00625 Eigenvalues --- 0.00831 0.00996 0.01289 0.01487 0.01611 Eigenvalues --- 0.01719 0.01874 0.01952 0.02121 0.02125 Eigenvalues --- 0.02181 0.02189 0.02209 0.02230 0.02236 Eigenvalues --- 0.02243 0.02246 0.02257 0.02286 0.02299 Eigenvalues --- 0.02308 0.02316 0.02321 0.02335 0.02509 Eigenvalues --- 0.02545 0.02631 0.03180 0.03301 0.04048 Eigenvalues --- 0.04936 0.05166 0.05197 0.05419 0.05617 Eigenvalues --- 0.05673 0.05748 0.06030 0.06459 0.06565 Eigenvalues --- 0.07561 0.08288 0.08624 0.09385 0.12411 Eigenvalues --- 0.14753 0.15184 0.15558 0.15946 0.15989 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16031 0.16064 0.16090 0.16534 0.17234 Eigenvalues --- 0.18164 0.20032 0.20796 0.21899 0.22174 Eigenvalues --- 0.22800 0.22873 0.23086 0.24041 0.24073 Eigenvalues --- 0.24256 0.24582 0.24775 0.24984 0.25083 Eigenvalues --- 0.25258 0.25891 0.26820 0.27099 0.27935 Eigenvalues --- 0.28716 0.29420 0.29877 0.30568 0.32205 Eigenvalues --- 0.33209 0.33422 0.34207 0.34673 0.34975 Eigenvalues --- 0.35012 0.35063 0.35396 0.35478 0.35813 Eigenvalues --- 0.35936 0.35952 0.35979 0.36029 0.36066 Eigenvalues --- 0.36147 0.36342 0.36490 0.36567 0.36859 Eigenvalues --- 0.37627 0.41495 0.42367 0.42704 0.43061 Eigenvalues --- 0.43562 0.45002 0.45661 0.46427 0.46856 Eigenvalues --- 0.47125 0.47452 0.47934 0.48212 0.48403 Eigenvalues --- 0.48638 0.49537 0.50155 0.51736 0.52871 Eigenvalues --- 0.53623 0.53758 0.55962 0.57375 0.61679 Eigenvalues --- 0.65493 0.66580 1.28522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.27914930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50359 0.49641 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 0.00000 1.98686 A37 2.11709 0.00000 -0.00000 0.00000 -0.00000 2.11709 A38 2.17922 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 0.00000 2.07563 A47 2.20751 0.00000 -0.00000 0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 0.00000 -0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 -0.00000 0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 0.00000 3.13792 D5 -2.88953 0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 -0.00000 0.00000 0.00000 0.00001 1.97096 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 0.00000 -0.00000 -0.00462 D21 3.13134 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 -0.00000 -0.00000 -0.83164 D35 1.21777 -0.00000 -0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 -0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D59 1.04741 0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 -0.00000 -0.00000 1.07045 D62 -1.02361 0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84484 -0.00000 -0.00001 -0.00000 -0.00001 1.84483 D64 -1.29072 -0.00000 -0.00001 -0.00000 -0.00001 -1.29073 D65 -2.27490 -0.00000 -0.00001 -0.00000 -0.00001 -2.27492 D66 0.87272 -0.00000 -0.00001 -0.00000 -0.00001 0.87271 D67 -0.18636 -0.00000 -0.00001 -0.00000 -0.00001 -0.18638 D68 2.96126 -0.00000 -0.00001 -0.00000 -0.00001 2.96125 D69 0.00562 -0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 -0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 -0.00000 0.00000 -0.00000 3.13577 D78 -0.00300 0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D88 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.06997 -0.00000 -0.00004 0.00000 -0.00004 -3.07001 D90 0.07132 -0.00000 -0.00004 0.00000 -0.00004 0.07128 D91 0.07362 -0.00000 -0.00004 0.00000 -0.00004 0.07358 D92 -3.06827 -0.00000 -0.00004 0.00000 -0.00004 -3.06831 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13958 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 0.00000 -0.00000 0.00740 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13389 0.00000 -0.00000 0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 -0.00000 0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.412865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564438 2.599782 2 9 0 -3.557543 -0.955185 1.729972 3 9 0 -6.923255 -0.957183 -1.512639 4 8 0 -0.782794 0.323005 -1.210289 5 7 0 -2.190469 1.985944 0.815529 6 7 0 1.565187 -1.041343 0.233712 7 7 0 -1.982633 2.729245 -0.292334 8 7 0 -3.806284 3.454642 0.810982 9 7 0 8.666994 0.761060 -1.745553 10 6 0 -1.503976 -0.181574 -0.113331 11 6 0 -0.863020 -1.542985 0.272756 12 6 0 -1.380914 0.814007 1.059671 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470723 -0.935630 15 6 0 0.493435 -1.360968 0.887051 16 6 0 -3.929607 -0.773100 0.443010 17 6 0 -3.407207 -0.213353 -1.795956 18 6 0 2.658348 -0.932585 1.061963 19 6 0 -5.260548 -0.969031 0.133878 20 6 0 -4.733950 -0.399458 -2.159451 21 6 0 -3.286267 2.421633 1.449533 22 6 0 2.399022 -1.179767 2.382816 23 6 0 -5.637144 -0.774504 -1.182855 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976675 3.597025 -0.247166 26 6 0 5.120966 -0.528747 1.253747 27 6 0 4.036971 -0.265410 -0.881506 28 6 0 6.333026 -0.185326 0.687627 29 6 0 5.244333 0.078633 -1.459323 30 6 0 6.401067 0.120855 -0.675768 31 6 0 7.651080 0.474211 -1.265733 32 1 0 -1.516355 -1.984670 1.025803 33 1 0 -0.338583 1.115784 1.145171 34 1 0 -1.705196 0.377046 1.998913 35 1 0 -0.101486 -2.047698 -1.677013 36 1 0 -1.756172 -2.607094 -1.386150 37 1 0 -0.393838 -3.444396 -0.632684 38 1 0 -1.026779 1.259129 -1.300737 39 1 0 -2.679452 0.074507 -2.539659 40 1 0 -5.971760 -1.258701 0.891679 41 1 0 -5.066920 -0.258379 -3.176677 42 1 0 -3.653704 1.967997 2.354729 43 1 0 3.073734 -1.158492 3.221085 44 1 0 -3.098679 4.356352 -1.001219 45 1 0 5.086048 -0.768909 2.306770 46 1 0 3.137213 -0.299655 -1.477137 47 1 0 7.227849 -0.154862 1.291975 48 1 0 5.298181 0.315287 -2.512066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518680 4.240063 6.279773 0.000000 5 N 4.941234 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337469 8.666629 3.075646 4.858799 7 N 5.852296 4.488329 6.283998 2.841170 1.350205 8 N 7.008618 4.511429 5.880384 4.799393 2.183564 9 N 9.328493 12.824354 15.686378 9.475067 11.222477 10 C 3.786672 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543406 2.883931 6.361716 2.398239 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822549 14 C 3.954059 4.140965 6.358527 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290720 16 C 5.210164 1.351983 3.580555 3.719849 3.282635 17 C 6.197013 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251723 9.921506 4.310580 5.664766 19 C 6.520915 2.334081 2.340032 4.850404 4.315311 20 C 7.351538 4.101266 2.349995 4.127286 4.583660 21 C 5.785909 3.399285 5.780877 4.212632 1.338865 22 C 1.710317 5.996441 10.105887 5.029183 5.791506 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626052 11.066764 5.110333 6.666033 25 C 6.972045 4.996909 6.157737 4.057083 2.083992 26 C 4.692397 8.702020 12.365262 6.453786 7.744211 27 C 4.963131 8.060536 11.000155 4.866669 6.835900 28 C 6.063433 9.975095 13.459788 7.382099 8.796632 29 C 6.277311 9.418779 12.211713 6.037218 8.005565 30 C 6.748423 10.301425 13.394031 7.206556 8.917232 31 C 8.171207 11.689767 14.646538 8.435412 10.172172 32 H 2.788452 2.392100 6.060856 3.295995 4.032917 33 H 3.236873 3.872029 7.397232 2.524681 2.072517 34 H 3.184689 2.297468 6.429564 3.339570 2.055345 35 H 4.386792 4.974481 6.910338 2.510428 5.181398 36 H 4.820705 3.960297 5.425583 3.092551 5.111947 37 H 3.909466 4.667691 7.042289 3.831217 5.900321 38 H 5.131456 4.526936 6.302806 0.971615 2.522105 39 H 6.390507 4.478958 4.486537 2.329439 3.892298 40 H 6.938942 2.573578 2.603267 5.817682 4.983140 41 H 8.298889 5.180633 2.589078 4.749571 5.408203 42 H 5.648167 2.990747 5.848348 4.863895 2.123798 43 H 2.442510 6.799895 11.062931 6.058442 6.586806 44 H 7.925275 5.990192 6.566779 4.655633 3.121579 45 H 4.421379 8.664818 12.603440 6.928586 7.922167 46 H 4.892388 7.452183 10.081995 3.978112 6.234139 47 H 6.760358 10.823911 14.448644 8.405956 9.670304 48 H 7.097904 9.901152 12.328078 6.218757 8.363244 6 7 8 9 10 6 N 0.000000 7 N 5.203949 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589586 10.927038 13.014374 0.000000 10 C 3.206151 2.955338 4.401936 10.344145 0.000000 11 C 2.479790 4.452507 5.824840 10.010163 1.553489 12 C 3.578273 2.420356 3.594054 10.432283 1.543457 13 C 4.636125 3.281044 4.147211 11.760320 1.526419 14 C 2.980712 5.377087 6.881299 10.012107 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505317 4.074047 4.245516 12.877026 2.557949 17 C 5.434135 3.598496 4.517696 12.113561 2.540576 18 C 1.375802 6.064803 7.816791 6.845028 4.389792 19 C 6.826848 4.960205 4.705554 14.159869 3.846171 20 C 6.768927 4.565595 4.953597 13.457467 3.829727 21 C 6.083341 2.197314 1.321087 12.483851 3.520766 22 C 2.309349 6.452574 7.902799 7.752271 4.739255 23 C 7.345164 5.140500 5.021265 14.397324 4.310281 24 C 2.448498 6.838574 8.750978 5.378753 5.505858 25 C 6.509548 1.320303 1.352110 12.077371 4.057655 26 C 3.734541 7.966556 9.785665 4.820136 6.773426 27 C 2.820550 6.749127 8.844205 4.820511 5.594570 28 C 4.865295 8.865960 10.773588 3.501916 7.877826 29 C 4.202003 7.785669 9.922973 3.501749 6.886151 30 C 5.056046 8.788467 10.840415 2.586257 7.930795 31 C 6.448514 9.941887 12.019439 1.159565 9.250575 32 H 3.318611 4.916900 5.905594 10.905047 2.132824 33 H 3.017995 2.715249 4.196057 9.464804 2.150606 34 H 3.977835 3.295395 3.911182 11.034076 2.194111 35 H 2.727896 5.317447 7.084589 9.207608 2.809715 36 H 4.013346 5.451994 6.765722 10.959745 2.750785 37 H 3.219174 6.383882 7.831071 10.051020 3.485418 38 H 3.790118 2.022814 4.123747 9.716747 1.926986 39 H 5.191692 3.547346 4.890998 11.394902 2.708207 40 H 7.568734 5.763570 5.187620 15.010914 4.704396 41 H 7.498575 5.172829 5.592598 13.845857 4.699421 42 H 6.386835 3.221634 2.148615 13.041035 3.915777 43 H 3.348707 7.281858 8.626949 7.722482 5.747010 44 H 7.239600 2.096557 2.144263 12.325227 4.891237 45 H 4.094906 8.304137 9.957376 5.620079 7.044876 46 H 2.438929 6.065544 8.218418 5.636988 4.838858 47 H 5.828509 9.780650 11.619466 3.483766 8.844228 48 H 4.828559 7.985277 10.187712 3.483556 7.229809 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400707 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432144 5.994422 5.376858 22 C 3.901949 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155923 6.497111 24 C 4.919832 5.544267 6.993917 5.289856 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641920 8.275845 6.581886 4.716047 27 C 5.193692 5.855492 7.017843 5.293074 4.109098 28 C 7.334742 7.787294 9.377829 7.640353 5.960094 29 C 6.552061 7.126008 8.283777 6.557429 5.490806 30 C 7.512325 8.003214 9.385701 7.633652 6.287951 31 C 8.884027 9.332731 10.683529 8.931522 7.696378 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625487 34 H 2.715769 1.085482 2.893255 4.193748 3.015114 35 H 2.153199 4.161217 3.517205 1.086993 2.720285 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640879 6.466005 41 H 5.587626 5.716931 3.413998 5.323681 6.974750 42 H 4.944647 2.859099 3.758273 6.230448 5.516779 43 H 4.933408 5.329760 7.130530 5.814565 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334653 6.773661 8.533659 6.910530 4.843370 46 H 4.539809 5.299916 6.186282 4.506474 3.702072 47 H 8.272114 8.666226 10.353248 8.623405 6.853539 48 H 7.012047 7.590542 8.540694 6.864729 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410762 4.182222 6.836625 4.138277 4.804072 22 C 6.631724 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715245 1.466499 9.231317 9.083539 25 C 4.525750 4.135589 7.347426 5.119584 4.766207 26 C 9.090098 9.062555 2.502870 10.451019 10.430053 27 C 8.091876 7.500314 2.474429 9.379229 8.864545 28 C 10.282361 10.051921 3.768525 11.633219 11.429333 29 C 9.407735 8.663009 3.750569 10.676535 10.014234 30 C 10.429461 9.877690 4.258802 11.740385 11.245472 31 C 11.772336 11.092321 5.685474 13.067210 12.447931 32 H 2.762487 3.830823 4.305385 3.980707 4.797047 33 H 4.117811 4.453458 3.631024 5.440120 5.704011 34 H 2.948164 4.200767 4.651186 4.234478 5.202721 35 H 4.557808 3.782428 4.045015 5.573039 4.940563 36 H 3.381298 2.936640 5.318385 4.156246 3.786663 37 H 4.560110 4.568723 4.300797 5.513611 5.517176 38 H 3.949306 2.842513 4.895521 4.994759 4.151074 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353268 4.695449 7.065877 4.017495 5.210528 43 H 7.544071 8.250247 2.210291 8.889713 9.512425 44 H 5.393285 4.648549 8.085354 5.858484 5.160751 45 H 9.206284 9.448619 2.733142 10.574193 10.794258 46 H 7.338329 6.552750 2.660253 8.577052 7.901312 47 H 11.206774 11.074438 4.640916 12.568378 12.452181 48 H 9.750339 8.750774 4.615147 10.960713 10.063739 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761448 8.801035 0.000000 24 C 7.896395 2.531834 9.738133 0.000000 25 C 2.087146 7.657197 5.202296 8.122597 0.000000 26 C 8.912051 3.017881 11.033330 1.399100 9.211218 27 C 8.141484 3.764934 9.692187 1.398722 8.031937 28 C 9.995376 4.397609 12.129749 2.417550 10.092103 29 C 9.312477 4.943824 10.918371 2.418300 9.024044 30 C 10.181107 5.202204 12.082108 2.792497 10.010470 31 C 11.436375 6.605427 13.347024 4.219188 11.123786 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238321 3.780979 6.088320 4.662050 3.880037 34 H 2.642336 4.406320 5.187478 5.937516 4.126717 35 H 6.316094 4.846447 5.701643 4.826105 6.494157 36 H 5.972469 5.788610 4.296703 6.344174 6.424796 37 H 6.863823 4.692744 5.909592 5.329502 7.510079 38 H 3.744421 5.590428 5.040340 5.599560 3.221470 39 H 4.668070 7.182956 3.362987 7.318939 4.213313 40 H 4.589982 8.502924 2.156410 9.959655 5.817696 41 H 5.635158 9.353994 2.137023 9.740789 5.274022 42 H 1.077115 6.822367 4.895902 8.238478 3.143558 43 H 7.510346 1.076282 9.768394 2.937898 8.441040 44 H 3.128021 8.504412 5.727345 8.732607 1.077061 45 H 9.000560 2.719320 11.276718 2.156613 9.517955 46 H 7.565178 4.027253 8.792124 2.139464 7.353678 47 H 10.826348 5.055486 13.115518 3.397027 10.980799 48 H 9.686264 5.882191 11.069588 3.398077 9.185468 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702890 5.016033 6.812679 6.247241 7.051850 34 H 6.926199 6.456164 8.163869 7.768166 8.539969 35 H 6.178234 4.575610 7.103723 5.757295 6.927359 36 H 7.653993 6.268864 8.694862 7.498370 8.630579 37 H 6.517108 5.458931 7.590484 6.699554 7.673565 38 H 6.893233 5.304860 7.759302 6.383225 7.540501 39 H 8.694848 6.926424 9.576411 7.997094 9.269955 40 H 11.122612 10.213007 12.353199 11.537608 12.547786 41 H 11.112821 9.388753 12.037315 10.458720 11.743641 42 H 9.189164 8.637581 10.351367 9.863658 10.662752 43 H 2.908291 4.307746 4.241279 5.305487 5.281415 44 H 9.824034 8.502500 10.603589 9.386937 10.406274 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370112 3.318767 0.000000 34 H 9.909958 2.561310 1.772637 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970893 2.478189 4.894799 4.821658 1.768292 38 H 8.713355 4.021779 2.544922 3.482243 3.454397 39 H 10.416455 4.278495 4.487973 4.651811 3.448742 40 H 13.901049 4.516155 6.118425 4.701617 6.456068 41 H 12.881612 5.766058 6.551631 6.204167 5.486911 42 H 11.963999 4.685925 3.630334 2.540554 6.708130 43 H 6.614329 5.154682 4.596265 5.166212 5.904580 44 H 11.432336 6.842597 4.767222 5.174695 7.102938 45 H 4.570285 6.834522 5.859011 6.894128 6.664558 46 H 4.584599 5.546142 4.578332 5.999149 3.685753 47 H 2.667719 8.937570 7.673786 8.976748 8.131228 48 H 2.667347 8.015249 6.766777 8.330668 5.952932 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792708 0.000000 39 H 3.061701 4.609041 2.381089 0.000000 40 H 4.977735 6.181760 5.966489 4.938706 0.000000 41 H 4.436609 6.201637 4.705818 2.493313 4.286128 42 H 6.206953 6.988946 4.556936 5.337557 4.233850 43 H 6.830303 5.665769 6.565513 8.234416 9.341153 44 H 7.102118 8.264602 3.738352 4.569108 6.585324 45 H 7.989528 6.769622 7.381985 9.192509 11.158741 46 H 5.410894 4.803209 4.449692 5.924740 9.460680 47 H 9.690120 8.521470 8.767008 10.624907 13.251732 48 H 7.718282 7.075759 6.508707 7.981313 11.877478 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392873 7.468863 0.000000 44 H 5.468303 4.156283 9.291934 0.000000 45 H 11.550394 9.158397 2.244361 10.207882 0.000000 46 H 8.378421 8.120469 4.776497 7.796875 4.282069 47 H 13.082084 11.137513 4.688861 11.499869 2.448300 48 H 10.402217 10.322470 6.323702 9.440345 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068719274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670557254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000566 -0.000003283 -0.000001986 2 9 0.000000398 -0.000003340 -0.000000841 3 9 0.000000106 0.000000006 -0.000000526 4 8 -0.000000236 0.000001387 0.000000642 5 7 -0.000000495 -0.000001736 0.000002971 6 7 0.000000221 0.000000088 -0.000001254 7 7 -0.000000858 -0.000000147 0.000003910 8 7 -0.000000932 -0.000002185 0.000005033 9 7 -0.000000356 0.000004846 0.000000346 10 6 0.000000022 -0.000000311 0.000000001 11 6 0.000000467 -0.000000608 -0.000001770 12 6 -0.000000142 -0.000001837 0.000001330 13 6 0.000000026 -0.000000202 -0.000000134 14 6 0.000000606 0.000001017 -0.000003079 15 6 0.000000561 -0.000000997 -0.000001862 16 6 0.000000261 -0.000001730 -0.000000523 17 6 -0.000000129 0.000001399 0.000000156 18 6 0.000000307 -0.000000615 -0.000001541 19 6 0.000000266 -0.000001704 -0.000000678 20 6 -0.000000097 0.000001504 0.000000022 21 6 -0.000000649 -0.000002891 0.000003698 22 6 0.000000571 -0.000002490 -0.000001645 23 6 0.000000090 -0.000000054 -0.000000417 24 6 0.000000170 0.000000496 -0.000000995 25 6 -0.000001093 -0.000000537 0.000005202 26 6 0.000000221 -0.000000207 -0.000001052 27 6 -0.000000016 0.000002346 -0.000000561 28 6 0.000000105 0.000000914 -0.000000742 29 6 -0.000000162 0.000003459 -0.000000177 30 6 -0.000000065 0.000002761 -0.000000322 31 6 -0.000000438 0.000003841 0.000000160 32 1 0.000000639 -0.000001805 -0.000002392 33 1 -0.000000259 -0.000001626 0.000001648 34 1 0.000000033 -0.000003165 0.000000794 35 1 0.000000415 0.000002197 -0.000002590 36 1 0.000000600 0.000001330 -0.000003189 37 1 0.000000908 0.000000727 -0.000004429 38 1 -0.000000508 0.000001424 0.000001906 39 1 -0.000000279 0.000002601 0.000000474 40 1 0.000000409 -0.000002920 -0.000001008 41 1 -0.000000239 0.000002760 0.000000243 42 1 -0.000000386 -0.000004202 0.000003084 43 1 0.000000629 -0.000003407 -0.000001633 44 1 -0.000001372 0.000000417 0.000006227 45 1 0.000000402 -0.000001624 -0.000001332 46 1 -0.000000064 0.000002875 -0.000000538 47 1 0.000000126 0.000000350 -0.000000717 48 1 -0.000000352 0.000004877 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000023 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 93 DE= -2.46D-11 DEPred=-1.41D-11 R= 1.74D+00 Trust test= 1.74D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00232 0.00323 0.00374 0.00630 Eigenvalues --- 0.00826 0.00995 0.01283 0.01494 0.01611 Eigenvalues --- 0.01724 0.01874 0.01953 0.02121 0.02125 Eigenvalues --- 0.02181 0.02189 0.02209 0.02230 0.02236 Eigenvalues --- 0.02242 0.02245 0.02257 0.02285 0.02302 Eigenvalues --- 0.02306 0.02316 0.02321 0.02335 0.02509 Eigenvalues --- 0.02545 0.02632 0.03179 0.03299 0.04042 Eigenvalues --- 0.04940 0.05135 0.05197 0.05449 0.05639 Eigenvalues --- 0.05673 0.05749 0.06047 0.06447 0.06559 Eigenvalues --- 0.07568 0.08288 0.08656 0.09373 0.12450 Eigenvalues --- 0.14699 0.15214 0.15564 0.15948 0.15988 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16013 Eigenvalues --- 0.16031 0.16065 0.16089 0.16588 0.17245 Eigenvalues --- 0.18132 0.20045 0.20758 0.21914 0.22185 Eigenvalues --- 0.22748 0.22866 0.23109 0.24011 0.24109 Eigenvalues --- 0.24273 0.24572 0.24774 0.24982 0.25080 Eigenvalues --- 0.25263 0.25899 0.26811 0.27063 0.27893 Eigenvalues --- 0.28677 0.29438 0.29888 0.30465 0.32093 Eigenvalues --- 0.33281 0.33424 0.34200 0.34678 0.34978 Eigenvalues --- 0.35014 0.35065 0.35406 0.35481 0.35817 Eigenvalues --- 0.35935 0.35948 0.35978 0.36029 0.36068 Eigenvalues --- 0.36152 0.36338 0.36500 0.36569 0.36871 Eigenvalues --- 0.37653 0.41578 0.42362 0.42730 0.43068 Eigenvalues --- 0.43562 0.44967 0.45588 0.46389 0.46916 Eigenvalues --- 0.47160 0.47456 0.48001 0.48221 0.48409 Eigenvalues --- 0.48643 0.49713 0.50126 0.51730 0.52839 Eigenvalues --- 0.53631 0.53781 0.55961 0.57371 0.61555 Eigenvalues --- 0.65473 0.66617 1.28526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-7.16113011D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60044 0.39956 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 -0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 -0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 -0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 -0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26841 0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 0.00000 1.89112 A25 1.95424 0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 -0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 -0.00000 0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 -0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 -0.00000 0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 0.00000 2.06726 A61 2.08315 0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 -0.00000 0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 -0.00000 0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09526 0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 -0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 0.00000 -0.00000 0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 -0.00000 0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 -0.00000 0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 0.00000 0.00000 -0.00000 -0.00000 -3.04000 D49 0.10128 0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 0.00000 0.00000 -0.00000 0.00000 1.84483 D64 -1.29073 0.00000 0.00000 -0.00000 0.00000 -1.29073 D65 -2.27492 0.00000 0.00000 -0.00000 0.00000 -2.27491 D66 0.87271 0.00000 0.00000 -0.00000 0.00000 0.87271 D67 -0.18638 0.00000 0.00000 -0.00000 0.00000 -0.18637 D68 2.96125 0.00000 0.00000 -0.00000 0.00000 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00755 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13577 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07001 0.00000 0.00002 0.00000 0.00002 -3.06999 D90 0.07128 0.00000 0.00002 0.00000 0.00002 0.07130 D91 0.07358 0.00000 0.00002 0.00000 0.00002 0.07360 D92 -3.06831 0.00000 0.00002 0.00000 0.00002 -3.06829 D93 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.827519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564435 2.599786 2 9 0 -3.557544 -0.955183 1.729973 3 9 0 -6.923253 -0.957185 -1.512642 4 8 0 -0.782793 0.323003 -1.210287 5 7 0 -2.190470 1.985945 0.815526 6 7 0 1.565187 -1.041343 0.233715 7 7 0 -1.982631 2.729245 -0.292338 8 7 0 -3.806286 3.454642 0.810973 9 7 0 8.666990 0.761064 -1.745557 10 6 0 -1.503976 -0.181574 -0.113329 11 6 0 -0.863020 -1.542985 0.272761 12 6 0 -1.380915 0.814008 1.059671 13 6 0 -2.968596 -0.394087 -0.487066 14 6 0 -0.774505 -2.470725 -0.935623 15 6 0 0.493435 -1.360966 0.887055 16 6 0 -3.929607 -0.773099 0.443010 17 6 0 -3.407205 -0.213356 -1.795956 18 6 0 2.658348 -0.932585 1.061965 19 6 0 -5.260548 -0.969031 0.133876 20 6 0 -4.733947 -0.399461 -2.159453 21 6 0 -3.286270 2.421635 1.449527 22 6 0 2.399023 -1.179765 2.382819 23 6 0 -5.637142 -0.774506 -1.182857 24 6 0 3.955749 -0.572924 0.480574 25 6 0 -2.976674 3.597025 -0.247173 26 6 0 5.120971 -0.528767 1.253742 27 6 0 4.036965 -0.265390 -0.881501 28 6 0 6.333029 -0.185345 0.687621 29 6 0 5.244326 0.078654 -1.459319 30 6 0 6.401065 0.120857 -0.675770 31 6 0 7.651077 0.474213 -1.265736 32 1 0 -1.516355 -1.984668 1.025809 33 1 0 -0.338584 1.115786 1.145172 34 1 0 -1.705199 0.377049 1.998914 35 1 0 -0.101486 -2.047702 -1.677007 36 1 0 -1.756172 -2.607098 -1.386142 37 1 0 -0.393838 -3.444397 -0.632675 38 1 0 -1.026777 1.259127 -1.300737 39 1 0 -2.679449 0.074503 -2.539659 40 1 0 -5.971761 -1.258700 0.891677 41 1 0 -5.066916 -0.258384 -3.176679 42 1 0 -3.653709 1.968000 2.354723 43 1 0 3.073736 -1.158488 3.221087 44 1 0 -3.098676 4.356351 -1.001228 45 1 0 5.086057 -0.768946 2.306761 46 1 0 3.137205 -0.299621 -1.477128 47 1 0 7.227856 -0.154897 1.291965 48 1 0 5.298170 0.315323 -2.512059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433325 0.000000 3 F 8.724056 4.673601 0.000000 4 O 4.518680 4.240063 6.279773 0.000000 5 N 4.941236 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666628 3.075645 4.858799 7 N 5.852297 4.488330 6.284000 2.841170 1.350205 8 N 7.008621 4.511429 5.880382 4.799392 2.183564 9 N 9.328493 12.824354 15.686373 9.475063 11.222474 10 C 3.786673 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543408 2.883931 6.361716 2.398239 1.445137 13 C 4.970098 2.361557 4.124099 2.411432 2.822549 14 C 3.954058 4.140963 6.358525 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977139 4.290720 16 C 5.210167 1.351983 3.580555 3.719849 3.282635 17 C 6.197014 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251725 9.921506 4.310579 5.664767 19 C 6.520918 2.334081 2.340032 4.850404 4.315311 20 C 7.351539 4.101266 2.349995 4.127286 4.583660 21 C 5.785912 3.399285 5.780875 4.212631 1.338865 22 C 1.710317 5.996444 10.105889 5.029183 5.791509 23 C 7.462302 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626054 11.066763 5.110330 6.666034 25 C 6.972047 4.996910 6.157737 4.057083 2.083992 26 C 4.692398 8.702026 12.365263 6.453788 7.744222 27 C 4.963130 8.060533 11.000150 4.866660 6.835888 28 C 6.063434 9.975099 13.459788 7.382100 8.796641 29 C 6.277311 9.418776 12.211707 6.037209 8.005553 30 C 6.748423 10.301426 13.394028 7.206552 8.917230 31 C 8.171207 11.689766 14.646533 8.435407 10.172169 32 H 2.788453 2.392100 6.060857 3.295996 4.032917 33 H 3.236874 3.872029 7.397232 2.524681 2.072517 34 H 3.184693 2.297467 6.429564 3.339570 2.055345 35 H 4.386792 4.974480 6.910336 2.510428 5.181398 36 H 4.820704 3.960295 5.425581 3.092553 5.111947 37 H 3.909464 4.667690 7.042288 3.831218 5.900321 38 H 5.131456 4.526936 6.302806 0.971615 2.522105 39 H 6.390507 4.478958 4.486537 2.329439 3.892297 40 H 6.938946 2.573578 2.603267 5.817682 4.983140 41 H 8.298890 5.180633 2.589078 4.749570 5.408203 42 H 5.648172 2.990745 5.848345 4.863894 2.123798 43 H 2.442510 6.799899 11.062933 6.058441 6.586808 44 H 7.925277 5.990193 6.566780 4.655633 3.121579 45 H 4.421379 8.664826 12.603443 6.928592 7.922187 46 H 4.892387 7.452176 10.081986 3.978096 6.234115 47 H 6.760359 10.823917 14.448646 8.405960 9.670319 48 H 7.097904 9.901146 12.328069 6.218744 8.363225 6 7 8 9 10 6 N 0.000000 7 N 5.203948 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589585 10.927032 13.014370 0.000000 10 C 3.206150 2.955339 4.401936 10.344142 0.000000 11 C 2.479790 4.452507 5.824840 10.010162 1.553489 12 C 3.578274 2.420356 3.594054 10.432282 1.543457 13 C 4.636125 3.281045 4.147210 11.760317 1.526419 14 C 2.980712 5.377088 6.881298 10.012107 2.539390 15 C 1.295247 4.924602 6.456274 8.845375 2.526140 16 C 5.505317 4.074048 4.245515 12.877024 2.557949 17 C 5.434133 3.598497 4.517694 12.113555 2.540576 18 C 1.375801 6.064803 7.816793 6.845028 4.389792 19 C 6.826847 4.960206 4.705552 14.159866 3.846171 20 C 6.768925 4.565596 4.953595 13.457461 3.829727 21 C 6.083341 2.197314 1.321087 12.483849 3.520765 22 C 2.309349 6.452575 7.902802 7.752271 4.739255 23 C 7.345163 5.140501 5.021263 14.397320 4.310281 24 C 2.448498 6.838573 8.750979 5.378752 5.505857 25 C 6.509547 1.320303 1.352110 12.077365 4.057655 26 C 3.734540 7.966566 9.785678 4.820136 6.773429 27 C 2.820550 6.749111 8.844190 4.820511 5.594563 28 C 4.865294 8.865967 10.773599 3.501916 7.877829 29 C 4.202003 7.785653 9.922959 3.501749 6.886145 30 C 5.056045 8.788463 10.840413 2.586257 7.930793 31 C 6.448513 9.941882 12.019436 1.159565 9.250572 32 H 3.318611 4.916900 5.905593 10.905046 2.132824 33 H 3.017996 2.715249 4.196057 9.464803 2.150606 34 H 3.977837 3.295395 3.911182 11.034076 2.194111 35 H 2.727896 5.317447 7.084587 9.207608 2.809715 36 H 4.013346 5.451995 6.765720 10.959745 2.750785 37 H 3.219173 6.383883 7.831070 10.051020 3.485418 38 H 3.790116 2.022814 4.123746 9.716741 1.926986 39 H 5.191690 3.547346 4.890996 11.394895 2.708207 40 H 7.568734 5.763571 5.187619 15.010912 4.704396 41 H 7.498573 5.172830 5.592595 13.845850 4.699421 42 H 6.386837 3.221634 2.148615 13.041035 3.915776 43 H 3.348707 7.281859 8.626953 7.722482 5.747011 44 H 7.239599 2.096557 2.144263 12.325219 4.891237 45 H 4.094905 8.304156 9.957401 5.620080 7.044883 46 H 2.438929 6.065515 8.218391 5.636988 4.838846 47 H 5.828508 9.780663 11.619485 3.483766 8.844233 48 H 4.828559 7.985252 10.187688 3.483555 7.229799 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482215 0.000000 16 C 3.166333 3.065129 1.390048 3.838910 4.483979 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400709 5.861057 4.259192 2.213810 19 C 4.436999 4.368968 2.443189 4.850102 5.816288 20 C 4.712471 4.803967 2.431742 4.633041 6.126274 21 C 4.793237 2.523257 3.432142 5.994421 5.376859 22 C 3.901949 4.473677 6.137171 4.769687 2.429281 23 C 5.049913 5.066338 2.783879 5.155921 6.497111 24 C 4.919831 5.544268 6.993916 5.289855 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148098 6.641929 8.275847 6.581881 4.716047 27 C 5.193691 5.855483 7.017837 5.293079 4.109098 28 C 7.334741 7.787301 9.377830 7.640349 5.960094 29 C 6.552061 7.126000 8.283771 6.557433 5.490806 30 C 7.512325 8.003214 9.385698 7.633651 6.287950 31 C 8.884026 9.332730 10.683526 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015115 35 H 2.153199 4.161218 3.517203 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676908 3.756160 3.736625 39 H 3.718250 3.897209 2.125164 3.560888 4.885707 40 H 5.153941 5.039862 3.415770 5.640877 6.466006 41 H 5.587627 5.716930 3.413998 5.323680 6.974749 42 H 4.944646 2.859099 3.758271 6.230446 5.516780 43 H 4.933408 5.329763 7.130532 5.814565 3.485205 44 H 6.436099 4.443669 4.779953 7.212145 7.011176 45 H 6.334652 6.773677 8.533664 6.910521 4.843369 46 H 4.539809 5.299898 6.186271 4.506484 3.702072 47 H 8.272113 8.666238 10.353251 8.623398 6.853538 48 H 7.012047 7.590528 8.540684 6.864736 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743585 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410760 4.182220 6.836628 4.138275 4.804070 22 C 6.631727 7.218614 1.368576 7.985686 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715242 1.466499 9.231317 9.083537 25 C 4.525751 4.135588 7.347427 5.119585 4.766207 26 C 9.090101 9.062556 2.502870 10.451022 10.430054 27 C 8.091871 7.500307 2.474429 9.379224 8.864538 28 C 10.282363 10.051920 3.768525 11.633221 11.429332 29 C 9.407730 8.663001 3.750568 10.676530 10.014226 30 C 10.429459 9.877686 4.258802 11.740383 11.245468 31 C 11.772334 11.092316 5.685474 13.067208 12.447926 32 H 2.762487 3.830824 4.305385 3.980708 4.797048 33 H 4.117811 4.453458 3.631026 5.440120 5.704010 34 H 2.948164 4.200767 4.651189 4.234478 5.202721 35 H 4.557806 3.782426 4.045015 5.573037 4.940561 36 H 3.381296 2.936640 5.318385 4.156244 3.786662 37 H 4.560109 4.568723 4.300796 5.513611 5.517176 38 H 3.949306 2.842513 4.895520 4.994759 4.151074 39 H 3.343298 1.079623 6.517515 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353265 4.695446 7.065881 4.017492 5.210525 43 H 7.544073 8.250248 2.210291 8.889716 9.512426 44 H 5.393285 4.648549 8.085353 5.858485 5.160751 45 H 9.206290 9.448622 2.733142 10.574199 10.794261 46 H 7.338320 6.552739 2.660253 8.577044 7.901301 47 H 11.206779 11.074439 4.640916 12.568382 12.452182 48 H 9.750332 8.750763 4.615147 10.960705 10.063728 21 22 23 24 25 21 C 0.000000 22 C 6.794385 0.000000 23 C 4.761445 8.801036 0.000000 24 C 7.896397 2.531834 9.738131 0.000000 25 C 2.087146 7.657199 5.202295 8.122596 0.000000 26 C 8.912064 3.017881 11.033331 1.399100 9.211229 27 C 8.141472 3.764933 9.692181 1.398722 8.031921 28 C 9.995387 4.397610 12.129749 2.417550 10.092112 29 C 9.312466 4.943823 10.918364 2.418300 9.024028 30 C 10.181106 5.202203 12.082105 2.792497 10.010466 31 C 11.436374 6.605426 13.347020 4.219188 11.123781 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780981 6.088320 4.662052 3.880037 34 H 2.642336 4.406324 5.187478 5.937519 4.126717 35 H 6.316093 4.846447 5.701640 4.826104 6.494156 36 H 5.972467 5.788609 4.296702 6.344173 6.424796 37 H 6.863822 4.692743 5.909591 5.329501 7.510078 38 H 3.744420 5.590428 5.040340 5.599557 3.221469 39 H 4.668068 7.182956 3.362987 7.318935 4.213312 40 H 4.589981 8.502927 2.156410 9.959655 5.817696 41 H 5.635156 9.353994 2.137022 9.740786 5.274021 42 H 1.077115 6.822373 4.895898 8.238481 3.143558 43 H 7.510351 1.076282 9.768396 2.937898 8.441041 44 H 3.128021 8.504413 5.727346 8.732605 1.077061 45 H 9.000584 2.719321 11.276723 2.156613 9.517978 46 H 7.565154 4.027251 8.792115 2.139464 7.353648 47 H 10.826366 5.055487 13.115520 3.397027 10.980815 48 H 9.686244 5.882190 11.069578 3.398077 9.185440 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798948 6.118261 8.060073 7.492661 8.367446 33 H 5.702901 5.016023 6.812688 6.247232 7.051850 34 H 6.926209 6.456158 8.163877 7.768160 8.539970 35 H 6.178229 4.575614 7.103719 5.757299 6.927359 36 H 7.653989 6.268868 8.694858 7.498373 8.630579 37 H 6.517099 5.458939 7.590477 6.699561 7.673565 38 H 6.893238 5.304847 7.759305 6.383213 7.540496 39 H 8.694847 6.926416 9.576409 7.997085 9.269950 40 H 11.122616 10.213003 12.353202 11.537604 12.547784 41 H 11.112820 9.388746 12.037313 10.458711 11.743635 42 H 9.189178 8.637572 10.351380 9.863649 10.662753 43 H 2.908293 4.307745 4.241280 5.305487 5.281415 44 H 9.824045 8.502482 10.603597 9.386918 10.406268 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370112 3.318766 0.000000 34 H 9.909958 2.561309 1.772638 0.000000 35 H 8.162808 3.051400 4.246006 4.686545 0.000000 36 H 9.899763 2.502486 4.719848 4.512908 1.770738 37 H 8.970893 2.478189 4.894800 4.821658 1.768292 38 H 8.713350 4.021779 2.544921 3.482242 3.454397 39 H 10.416449 4.278496 4.487972 4.651811 3.448741 40 H 13.901048 4.516155 6.118425 4.701617 6.456066 41 H 12.881605 5.766059 6.551630 6.204166 5.486909 42 H 11.964000 4.685923 3.630335 2.540554 6.708128 43 H 6.614329 5.154683 4.596267 5.166217 5.904580 44 H 11.432329 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834520 5.859030 6.894144 6.664550 46 H 4.584599 5.546143 4.578312 5.999135 3.685764 47 H 2.667719 8.937569 7.673800 8.976760 8.131222 48 H 2.667346 8.015249 6.766762 8.330658 5.952939 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061703 4.609042 2.381089 0.000000 40 H 4.977732 6.181759 5.966489 4.938706 0.000000 41 H 4.436609 6.201637 4.705818 2.493313 4.286128 42 H 6.206950 6.988944 4.556935 5.337554 4.233847 43 H 6.830303 5.665768 6.565513 8.234415 9.341156 44 H 7.102119 8.264602 3.738351 4.569108 6.585325 45 H 7.989520 6.769606 7.381996 9.192512 11.158748 46 H 5.410903 4.803226 4.449669 5.924728 9.460672 47 H 9.690114 8.521459 8.767014 10.624908 13.251736 48 H 7.718289 7.075771 6.508688 7.981301 11.877471 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392873 7.468870 0.000000 44 H 5.468303 4.156283 9.291935 0.000000 45 H 11.550396 9.158421 2.244364 10.207904 0.000000 46 H 8.378411 8.120449 4.776495 7.796843 4.282069 47 H 13.082084 11.137531 4.688862 11.499885 2.448300 48 H 10.402205 10.322453 6.323701 9.440315 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900739 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4069675902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3671513857 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2384 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 914. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3339 3129. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000742 -0.000003240 -0.000002042 2 9 0.000000406 -0.000003340 -0.000000806 3 9 0.000000147 0.000000011 -0.000000512 4 8 -0.000000222 0.000001367 0.000000648 5 7 -0.000000564 -0.000001704 0.000003008 6 7 0.000000339 0.000000155 -0.000001518 7 7 -0.000000808 -0.000000246 0.000003921 8 7 -0.000000966 -0.000002274 0.000005127 9 7 -0.000000445 0.000004805 0.000000387 10 6 0.000000032 -0.000000278 0.000000005 11 6 0.000000406 -0.000000592 -0.000001904 12 6 -0.000000189 -0.000001805 0.000001337 13 6 0.000000049 -0.000000216 -0.000000109 14 6 0.000000606 0.000000994 -0.000003109 15 6 0.000000370 -0.000001077 -0.000001637 16 6 0.000000186 -0.000001747 -0.000000558 17 6 -0.000000138 0.000001406 0.000000133 18 6 0.000000339 -0.000000672 -0.000001188 19 6 0.000000286 -0.000001704 -0.000000692 20 6 -0.000000120 0.000001499 0.000000036 21 6 -0.000000593 -0.000002857 0.000003645 22 6 0.000000495 -0.000002499 -0.000001642 23 6 0.000000059 -0.000000060 -0.000000406 24 6 0.000000205 0.000000503 -0.000000966 25 6 -0.000001087 -0.000000486 0.000005200 26 6 0.000000256 -0.000000190 -0.000001003 27 6 -0.000000035 0.000002335 -0.000000627 28 6 0.000000062 0.000000909 -0.000000640 29 6 -0.000000186 0.000003444 -0.000000263 30 6 -0.000000144 0.000002738 -0.000000283 31 6 -0.000000176 0.000003928 0.000000038 32 1 0.000000632 -0.000001810 -0.000002363 33 1 -0.000000241 -0.000001627 0.000001648 34 1 0.000000046 -0.000003172 0.000000785 35 1 0.000000418 0.000002204 -0.000002586 36 1 0.000000607 0.000001338 -0.000003178 37 1 0.000000912 0.000000724 -0.000004418 38 1 -0.000000505 0.000001439 0.000001904 39 1 -0.000000278 0.000002602 0.000000471 40 1 0.000000416 -0.000002920 -0.000001020 41 1 -0.000000235 0.000002764 0.000000241 42 1 -0.000000370 -0.000004187 0.000003051 43 1 0.000000562 -0.000003405 -0.000001732 44 1 -0.000001378 0.000000451 0.000006190 45 1 0.000000398 -0.000001595 -0.000001366 46 1 -0.000000092 0.000002855 -0.000000560 47 1 0.000000138 0.000000373 -0.000000721 48 1 -0.000000341 0.000004859 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000024 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 94 DE= 3.68D-11 DEPred=-3.83D-12 R=-9.62D+00 Trust test=-9.62D+00 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00220 0.00331 0.00339 0.00625 Eigenvalues --- 0.00825 0.00995 0.01291 0.01488 0.01611 Eigenvalues --- 0.01716 0.01874 0.01952 0.02121 0.02125 Eigenvalues --- 0.02181 0.02189 0.02208 0.02230 0.02236 Eigenvalues --- 0.02242 0.02246 0.02257 0.02285 0.02299 Eigenvalues --- 0.02308 0.02316 0.02320 0.02335 0.02509 Eigenvalues --- 0.02545 0.02635 0.03184 0.03300 0.04050 Eigenvalues --- 0.04938 0.05167 0.05199 0.05428 0.05624 Eigenvalues --- 0.05673 0.05748 0.06031 0.06455 0.06563 Eigenvalues --- 0.07572 0.08297 0.08628 0.09383 0.12408 Eigenvalues --- 0.14748 0.15188 0.15559 0.15943 0.15988 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16030 0.16064 0.16090 0.16535 0.17239 Eigenvalues --- 0.18161 0.20062 0.20775 0.21903 0.22176 Eigenvalues --- 0.22801 0.22884 0.23080 0.24028 0.24062 Eigenvalues --- 0.24255 0.24604 0.24773 0.24983 0.25081 Eigenvalues --- 0.25258 0.25894 0.26817 0.27107 0.27942 Eigenvalues --- 0.28713 0.29428 0.29902 0.30605 0.32214 Eigenvalues --- 0.33205 0.33446 0.34218 0.34681 0.34976 Eigenvalues --- 0.35013 0.35065 0.35404 0.35490 0.35811 Eigenvalues --- 0.35935 0.35951 0.35982 0.36033 0.36066 Eigenvalues --- 0.36146 0.36357 0.36494 0.36570 0.36857 Eigenvalues --- 0.37613 0.41512 0.42366 0.42730 0.43073 Eigenvalues --- 0.43561 0.44999 0.45655 0.46429 0.46856 Eigenvalues --- 0.47139 0.47454 0.47934 0.48216 0.48406 Eigenvalues --- 0.48644 0.49559 0.50161 0.51727 0.52897 Eigenvalues --- 0.53620 0.53773 0.55965 0.57376 0.61674 Eigenvalues --- 0.65469 0.66672 1.28529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.00312208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.78730093D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95882 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00002 -0.00002 1.84481 D64 -1.29073 -0.00000 0.00000 -0.00002 -0.00002 -1.29075 D65 -2.27491 -0.00000 0.00000 -0.00002 -0.00002 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00002 -0.00002 0.87269 D67 -0.18637 -0.00000 0.00000 -0.00002 -0.00002 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00002 -0.00002 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06999 -0.00000 0.00000 -0.00007 -0.00007 -3.07006 D90 0.07130 -0.00000 0.00000 -0.00007 -0.00007 0.07123 D91 0.07360 -0.00000 0.00000 -0.00008 -0.00008 0.07352 D92 -3.06829 -0.00000 0.00000 -0.00008 -0.00008 -3.06837 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.253022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564419 2.599775 2 9 0 -3.557544 -0.955211 1.729964 3 9 0 -6.923252 -0.957185 -1.512651 4 8 0 -0.782798 0.323028 -1.210280 5 7 0 -2.190485 1.985940 0.815550 6 7 0 1.565192 -1.041339 0.233704 7 7 0 -1.982649 2.729254 -0.292305 8 7 0 -3.806309 3.454628 0.811011 9 7 0 8.667015 0.761010 -1.745558 10 6 0 -1.503979 -0.181566 -0.113328 11 6 0 -0.863017 -1.542977 0.272746 12 6 0 -1.380924 0.814005 1.059683 13 6 0 -2.968598 -0.394081 -0.487068 14 6 0 -0.774498 -2.470703 -0.935648 15 6 0 0.493438 -1.360959 0.887042 16 6 0 -3.929607 -0.773112 0.443003 17 6 0 -3.407208 -0.213333 -1.795955 18 6 0 2.658351 -0.932576 1.061957 19 6 0 -5.260547 -0.969046 0.133867 20 6 0 -4.733950 -0.399440 -2.159454 21 6 0 -3.286289 2.421617 1.449554 22 6 0 2.399021 -1.179749 2.382811 23 6 0 -5.637143 -0.774503 -1.182863 24 6 0 3.955755 -0.572923 0.480568 25 6 0 -2.976696 3.597028 -0.247132 26 6 0 5.120959 -0.528682 1.253758 27 6 0 4.036994 -0.265484 -0.881527 28 6 0 6.333022 -0.185274 0.687637 29 6 0 5.244360 0.078545 -1.459345 30 6 0 6.401081 0.120831 -0.675774 31 6 0 7.651098 0.474172 -1.265739 32 1 0 -1.516349 -1.984672 1.025790 33 1 0 -0.338595 1.115787 1.145188 34 1 0 -1.705207 0.377034 1.998921 35 1 0 -0.101483 -2.047669 -1.677028 36 1 0 -1.756165 -2.607077 -1.386166 37 1 0 -0.393825 -3.444377 -0.632711 38 1 0 -1.026785 1.259152 -1.300718 39 1 0 -2.679454 0.074541 -2.539654 40 1 0 -5.971758 -1.258730 0.891664 41 1 0 -5.066920 -0.258349 -3.176678 42 1 0 -3.653727 1.967970 2.354744 43 1 0 3.073731 -1.158473 3.221081 44 1 0 -3.098701 4.356362 -1.001178 45 1 0 5.086029 -0.768779 2.306795 46 1 0 3.137247 -0.299777 -1.477172 47 1 0 7.227835 -0.154760 1.291999 48 1 0 5.298220 0.315139 -2.512100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518669 4.240064 6.279773 0.000000 5 N 4.941216 3.369773 6.039999 2.975038 0.000000 6 N 2.557699 5.337474 8.666632 3.075653 4.858814 7 N 5.852277 4.488334 6.283998 2.841169 1.350205 8 N 7.008601 4.511435 5.880377 4.799392 2.183564 9 N 9.328494 12.824371 15.686391 9.475089 11.222524 10 C 3.786662 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344860 2.384906 3.809208 12 C 3.543389 2.883934 6.361715 2.398238 1.445138 13 C 4.970090 2.361557 4.124099 2.411432 2.822548 14 C 3.954066 4.140959 6.358525 2.807210 4.993334 15 C 1.743272 4.157596 7.805694 2.977138 4.290721 16 C 5.210159 1.351983 3.580556 3.719849 3.282637 17 C 6.197008 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251727 9.921509 4.310581 5.664774 19 C 6.520912 2.334081 2.340032 4.850404 4.315312 20 C 7.351534 4.101266 2.349995 4.127286 4.583656 21 C 5.785893 3.399291 5.780870 4.212631 1.338865 22 C 1.710317 5.996440 10.105887 5.029176 5.791499 23 C 7.462297 3.583567 1.340227 4.976946 4.846974 24 C 3.971408 7.626060 11.066769 5.110340 6.666053 25 C 6.972026 4.996916 6.157735 4.057082 2.083992 26 C 4.692397 8.702018 12.365260 6.453777 7.744196 27 C 4.963132 8.060559 11.000171 4.866705 6.835970 28 C 6.063433 9.975096 13.459789 7.382097 8.796631 29 C 6.277313 9.418802 12.211730 6.037254 8.005637 30 C 6.748424 10.301439 13.394041 7.206573 8.917270 31 C 8.171208 11.689782 14.646550 8.435432 10.172215 32 H 2.788453 2.392097 6.060860 3.295995 4.032918 33 H 3.236852 3.872031 7.397231 2.524681 2.072516 34 H 3.184675 2.297470 6.429563 3.339570 2.055345 35 H 4.386799 4.974476 6.910334 2.510427 5.181397 36 H 4.820710 3.960289 5.425581 3.092555 5.111946 37 H 3.909479 4.667686 7.042290 3.831217 5.900321 38 H 5.131440 4.526939 6.302808 0.971615 2.522105 39 H 6.390502 4.478958 4.486537 2.329439 3.892292 40 H 6.938939 2.573578 2.603267 5.817683 4.983142 41 H 8.298886 5.180633 2.589078 4.749571 5.408197 42 H 5.648154 2.990751 5.848339 4.863894 2.123798 43 H 2.442509 6.799894 11.062930 6.058434 6.586797 44 H 7.925256 5.990199 6.566778 4.655632 3.121579 45 H 4.421378 8.664804 12.603432 6.928563 7.922118 46 H 4.892391 7.452217 10.082018 3.978174 6.234245 47 H 6.760357 10.823906 14.448641 8.405946 9.670282 48 H 7.097906 9.901184 12.328102 6.218809 8.363345 6 7 8 9 10 6 N 0.000000 7 N 5.203963 0.000000 8 N 7.028515 2.251491 0.000000 9 N 7.589587 10.927089 13.014432 0.000000 10 C 3.206158 2.955339 4.401935 10.344165 0.000000 11 C 2.479791 4.452507 5.824840 10.010166 1.553489 12 C 3.578288 2.420356 3.594054 10.432319 1.543457 13 C 4.636131 3.281044 4.147208 11.760338 1.526419 14 C 2.980707 5.377088 6.881297 10.012098 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505322 4.074050 4.245517 12.877042 2.557949 17 C 5.434140 3.598493 4.517687 12.113577 2.540576 18 C 1.375802 6.064809 7.816800 6.845029 4.389795 19 C 6.826851 4.960208 4.705553 14.159884 3.846171 20 C 6.768931 4.565591 4.953587 13.457482 3.829727 21 C 6.083355 2.197314 1.321087 12.483903 3.520765 22 C 2.309349 6.452564 7.902793 7.752272 4.739250 23 C 7.345168 5.140499 5.021259 14.397339 4.310281 24 C 2.448499 6.838592 8.751000 5.378753 5.505867 25 C 6.509561 1.320303 1.352110 12.077428 4.057655 26 C 3.734543 7.966537 9.785648 4.820136 6.773420 27 C 2.820549 6.749203 8.844282 4.820512 5.594601 28 C 4.865297 8.865955 10.773586 3.501916 7.877827 29 C 4.202003 7.785749 9.923057 3.501749 6.886181 30 C 5.056047 8.788507 10.840459 2.586257 7.930811 31 C 6.448516 9.941933 12.019492 1.159565 9.250593 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018013 2.715248 4.196057 9.464845 2.150606 34 H 3.977849 3.295395 3.911182 11.034108 2.194111 35 H 2.727893 5.317446 7.084585 9.207602 2.809714 36 H 4.013344 5.451995 6.765718 10.959738 2.750785 37 H 3.219163 6.383882 7.831070 10.050996 3.485418 38 H 3.790125 2.022813 4.123745 9.716778 1.926986 39 H 5.191697 3.547339 4.890987 11.394920 2.708208 40 H 7.568737 5.763574 5.187622 15.010928 4.704396 41 H 7.498579 5.172824 5.592585 13.845872 4.699421 42 H 6.386851 3.221634 2.148615 13.041085 3.915776 43 H 3.348707 7.281846 8.626940 7.722483 5.747005 44 H 7.239613 2.096558 2.144263 12.325288 4.891237 45 H 4.094910 8.304081 9.957320 5.620079 7.044858 46 H 2.438927 6.065664 8.218535 5.636988 4.838907 47 H 5.828511 9.780622 11.619440 3.483766 8.844221 48 H 4.828558 7.985393 10.187832 3.483556 7.229851 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838907 4.483979 17 C 3.538417 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400715 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712473 4.803964 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432140 5.994420 5.376861 22 C 3.901948 4.473668 6.137167 4.769692 2.429281 23 C 5.049914 5.066337 2.783879 5.155921 6.497112 24 C 4.919833 5.544284 6.993924 5.289852 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148101 6.641910 8.275841 6.581897 4.716049 27 C 5.193693 5.855547 7.017867 5.293050 4.109099 28 C 7.334744 7.787294 9.377829 7.640360 5.960096 29 C 6.552062 7.126064 8.283802 6.557406 5.490807 30 C 7.512328 8.003244 9.385715 7.633644 6.287952 31 C 8.884029 9.332765 10.683545 8.931513 7.696380 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161218 3.517202 1.086993 2.720287 36 H 2.163796 4.222178 2.678753 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756161 3.736623 39 H 3.718253 3.897206 2.125164 3.560893 4.885709 40 H 5.153939 5.039863 3.415770 5.640873 6.466006 41 H 5.587629 5.716928 3.413997 5.323684 6.974751 42 H 4.944647 2.859099 3.758269 6.230446 5.516783 43 H 4.933407 5.329753 7.130527 5.814569 3.485204 44 H 6.436099 4.443670 4.779953 7.212145 7.011177 45 H 6.334657 6.773624 8.533645 6.910554 4.843373 46 H 4.539810 5.300002 6.186320 4.506431 3.702072 47 H 8.272117 8.666211 10.353242 8.623419 6.853540 48 H 7.012047 7.590618 8.540729 6.864695 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743589 0.000000 19 C 1.380346 2.780320 7.973182 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410761 4.182213 6.836635 4.138275 4.804063 22 C 6.631723 7.218611 1.368576 7.985683 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887992 7.715251 1.466499 9.231323 9.083544 25 C 4.525754 4.135583 7.347433 5.119587 4.766201 26 C 9.090095 9.062552 2.502870 10.451017 10.430051 27 C 8.091897 7.500337 2.474430 9.379248 8.864564 28 C 10.282362 10.051921 3.768526 11.633220 11.429334 29 C 9.407758 8.663032 3.750569 10.676555 10.014254 30 C 10.429473 9.877703 4.258803 11.740397 11.245484 31 C 11.772351 11.092336 5.685475 13.067224 12.447945 32 H 2.762487 3.830828 4.305384 3.980709 4.797051 33 H 4.117811 4.453456 3.631034 5.440120 5.704009 34 H 2.948164 4.200765 4.651195 4.234478 5.202719 35 H 4.557802 3.782427 4.045016 5.573034 4.940561 36 H 3.381292 2.936644 5.318385 4.156240 3.786666 37 H 4.560107 4.568727 4.300793 5.513609 5.517180 38 H 3.949308 2.842514 4.895521 4.994762 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637949 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353266 4.695440 7.065889 4.017491 5.210518 43 H 7.544068 8.250244 2.210291 8.889711 9.512422 44 H 5.393289 4.648544 8.085359 5.858488 5.160745 45 H 9.206271 9.448606 2.733143 10.574183 10.794247 46 H 7.338361 6.552785 2.660254 8.577081 7.901341 47 H 11.206769 11.074432 4.640916 12.568374 12.452177 48 H 9.750370 8.750808 4.615148 10.960741 10.063768 21 22 23 24 25 21 C 0.000000 22 C 6.794377 0.000000 23 C 4.761441 8.801034 0.000000 24 C 7.896417 2.531834 9.738138 0.000000 25 C 2.087146 7.657188 5.202294 8.122617 0.000000 26 C 8.912038 3.017879 11.033328 1.399100 9.211198 27 C 8.141555 3.764936 9.692205 1.398722 8.032017 28 C 9.995376 4.397608 12.129750 2.417551 10.092098 29 C 9.312553 4.943826 10.918390 2.418300 9.024130 30 C 10.181148 5.202205 12.082119 2.792498 10.010514 31 C 11.436423 6.605428 13.347037 4.219189 11.123838 32 H 4.767352 4.221319 4.829452 5.677519 5.908326 33 H 3.238322 3.780971 6.088319 4.662071 3.880036 34 H 2.642337 4.406317 5.187477 5.937533 4.126717 35 H 6.316092 4.846452 5.701638 4.826103 6.494155 36 H 5.972465 5.788612 4.296702 6.344171 6.424796 37 H 6.863822 4.692750 5.909592 5.329491 7.510078 38 H 3.744420 5.590417 5.040342 5.599569 3.221469 39 H 4.668061 7.182953 3.362987 7.318945 4.213303 40 H 4.589982 8.502923 2.156410 9.959661 5.817700 41 H 5.635147 9.353992 2.137022 9.740794 5.274013 42 H 1.077115 6.822366 4.895893 8.238500 3.143558 43 H 7.510340 1.076282 9.768392 2.937898 8.441028 44 H 3.128021 8.504402 5.727345 8.732627 1.077061 45 H 9.000511 2.719317 11.276709 2.156614 9.517896 46 H 7.565284 4.027256 8.792150 2.139464 7.353801 47 H 10.826326 5.055484 13.115514 3.397027 10.980769 48 H 9.686369 5.882193 11.069614 3.398077 9.185593 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421635 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118258 8.060075 7.492659 8.367446 33 H 5.702877 5.016101 6.812679 6.247307 7.051885 34 H 6.926192 6.456213 8.163871 7.768216 8.539997 35 H 6.178247 4.575587 7.103733 5.757274 6.927355 36 H 7.654003 6.268845 8.694869 7.498351 8.630574 37 H 6.517122 5.458885 7.590490 6.699509 7.673546 38 H 6.893218 5.304912 7.759296 6.383279 7.540525 39 H 8.694844 6.926448 9.576411 7.997119 9.269969 40 H 11.122610 10.213024 12.353200 11.537627 12.547797 41 H 11.112818 9.388771 12.037315 10.458739 11.743652 42 H 9.189154 8.637648 10.351370 9.863729 10.662792 43 H 2.908288 4.307749 4.241277 5.305490 5.281416 44 H 9.824012 8.502583 10.603582 9.387028 10.406319 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370151 3.318766 0.000000 34 H 9.909989 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246008 4.686546 0.000000 36 H 9.899757 2.502485 4.719849 4.512907 1.770738 37 H 8.970871 2.478190 4.894800 4.821659 1.768292 38 H 8.713384 4.021779 2.544919 3.482242 3.454396 39 H 10.416471 4.278500 4.487970 4.651809 3.448744 40 H 13.901062 4.516155 6.118425 4.701617 6.456061 41 H 12.881625 5.766063 6.551628 6.204164 5.486910 42 H 11.964045 4.685924 3.630336 2.540555 6.708128 43 H 6.614330 5.154682 4.596255 5.166208 5.904586 44 H 11.432391 6.842598 4.767221 5.174695 7.102936 45 H 4.570285 6.834527 5.858965 6.894096 6.664584 46 H 4.584599 5.546138 4.578436 5.999221 3.685708 47 H 2.667720 8.937572 7.673768 8.976736 8.131244 48 H 2.667347 8.015245 6.766867 8.330734 5.952899 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935355 4.792708 0.000000 39 H 3.061710 4.609047 2.381089 0.000000 40 H 4.977727 6.181756 5.966492 4.938706 0.000000 41 H 4.436615 6.201642 4.705819 2.493313 4.286128 42 H 6.206948 6.988945 4.556935 5.337548 4.233848 43 H 6.830306 5.665776 6.565501 8.234412 9.341152 44 H 7.102119 8.264602 3.738352 4.569099 6.585330 45 H 7.989551 6.769661 7.381947 9.192496 11.158732 46 H 5.410859 4.803133 4.449782 5.924779 9.460705 47 H 9.690134 8.521490 8.766988 10.624902 13.251728 48 H 7.718253 7.075694 6.508786 7.981350 11.877503 41 42 43 44 45 41 H 0.000000 42 H 6.127825 0.000000 43 H 10.392870 7.468861 0.000000 44 H 5.468294 4.156283 9.291921 0.000000 45 H 11.550385 9.158353 2.244353 10.207819 0.000000 46 H 8.378449 8.120566 4.776502 7.797003 4.282069 47 H 13.082080 11.137495 4.688857 11.499836 2.448299 48 H 10.402245 10.322567 6.323705 9.440480 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4062249147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664087120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3391 3103. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 4.56D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000343 -0.000003365 -0.000001935 2 9 0.000000390 -0.000003332 -0.000000877 3 9 0.000000097 0.000000001 -0.000000508 4 8 -0.000000216 0.000001407 0.000000650 5 7 -0.000000230 -0.000001852 0.000002540 6 7 0.000000213 0.000000023 -0.000001011 7 7 -0.000000973 -0.000000138 0.000004265 8 7 -0.000001063 -0.000001834 0.000004813 9 7 -0.000000370 0.000004831 0.000000323 10 6 0.000000047 -0.000000254 0.000000027 11 6 0.000000509 -0.000000627 -0.000001652 12 6 -0.000000229 -0.000001686 0.000001377 13 6 -0.000000038 -0.000000223 -0.000000189 14 6 0.000000609 0.000001003 -0.000003088 15 6 0.000000701 -0.000000919 -0.000002022 16 6 0.000000316 -0.000001725 -0.000000532 17 6 -0.000000102 0.000001361 0.000000209 18 6 0.000000213 -0.000000604 -0.000001959 19 6 0.000000354 -0.000001704 -0.000000557 20 6 -0.000000035 0.000001514 0.000000001 21 6 -0.000000501 -0.000002954 0.000003850 22 6 0.000000743 -0.000002409 -0.000001688 23 6 -0.000000003 -0.000000044 -0.000000550 24 6 0.000000171 0.000000502 -0.000000973 25 6 -0.000001076 -0.000000719 0.000005188 26 6 0.000000089 -0.000000247 -0.000001088 27 6 -0.000000077 0.000002345 -0.000000447 28 6 0.000000160 0.000000844 -0.000000497 29 6 -0.000000474 0.000003450 -0.000000307 30 6 -0.000000184 0.000002706 -0.000000216 31 6 -0.000000113 0.000003960 0.000000064 32 1 0.000000612 -0.000001796 -0.000002417 33 1 -0.000000325 -0.000001638 0.000001670 34 1 0.000000063 -0.000003155 0.000000752 35 1 0.000000416 0.000002192 -0.000002592 36 1 0.000000613 0.000001334 -0.000003185 37 1 0.000000899 0.000000732 -0.000004431 38 1 -0.000000525 0.000001367 0.000001892 39 1 -0.000000303 0.000002599 0.000000499 40 1 0.000000371 -0.000002923 -0.000000998 41 1 -0.000000247 0.000002754 0.000000228 42 1 -0.000000442 -0.000004272 0.000003196 43 1 0.000000712 -0.000003427 -0.000001554 44 1 -0.000001373 0.000000391 0.000006251 45 1 0.000000405 -0.000001639 -0.000001327 46 1 0.000000007 0.000002908 -0.000000507 47 1 0.000000165 0.000000334 -0.000000733 48 1 -0.000000319 0.000004928 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000340 RMS 0.000000084 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 95 DE= -3.18D-11 DEPred=-1.25D-11 R= 2.54D+00 Trust test= 2.54D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00239 0.00312 0.00409 0.00629 Eigenvalues --- 0.00829 0.00996 0.01280 0.01507 0.01611 Eigenvalues --- 0.01725 0.01874 0.01954 0.02121 0.02125 Eigenvalues --- 0.02181 0.02189 0.02209 0.02230 0.02236 Eigenvalues --- 0.02242 0.02245 0.02257 0.02285 0.02305 Eigenvalues --- 0.02310 0.02316 0.02321 0.02334 0.02508 Eigenvalues --- 0.02545 0.02633 0.03182 0.03301 0.04041 Eigenvalues --- 0.04937 0.05090 0.05197 0.05465 0.05628 Eigenvalues --- 0.05672 0.05747 0.06053 0.06429 0.06544 Eigenvalues --- 0.07563 0.08284 0.08663 0.09357 0.12420 Eigenvalues --- 0.14685 0.15158 0.15558 0.15943 0.15988 Eigenvalues --- 0.16001 0.16001 0.16004 0.16004 0.16012 Eigenvalues --- 0.16031 0.16064 0.16090 0.16555 0.17248 Eigenvalues --- 0.18136 0.20039 0.20747 0.21890 0.22155 Eigenvalues --- 0.22724 0.22840 0.23093 0.24003 0.24095 Eigenvalues --- 0.24291 0.24538 0.24778 0.24980 0.25085 Eigenvalues --- 0.25268 0.25898 0.26885 0.27057 0.27892 Eigenvalues --- 0.28642 0.29430 0.29864 0.30379 0.32063 Eigenvalues --- 0.33296 0.33430 0.34215 0.34678 0.34979 Eigenvalues --- 0.35018 0.35067 0.35402 0.35488 0.35809 Eigenvalues --- 0.35934 0.35947 0.35979 0.36036 0.36073 Eigenvalues --- 0.36156 0.36334 0.36506 0.36554 0.36869 Eigenvalues --- 0.37634 0.41454 0.42330 0.42704 0.43068 Eigenvalues --- 0.43571 0.44967 0.45531 0.46423 0.46907 Eigenvalues --- 0.47161 0.47455 0.47996 0.48209 0.48405 Eigenvalues --- 0.48649 0.49646 0.50140 0.51737 0.52938 Eigenvalues --- 0.53646 0.53795 0.55967 0.57367 0.61531 Eigenvalues --- 0.65498 0.66561 1.28497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.06690573D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25900 0.74100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26841 0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95337 0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 -0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 -0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 0.00000 0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84481 0.00000 0.00001 0.00000 0.00002 1.84483 D64 -1.29075 0.00000 0.00001 0.00000 0.00001 -1.29073 D65 -2.27493 0.00000 0.00001 0.00000 0.00002 -2.27492 D66 0.87269 0.00000 0.00001 0.00000 0.00001 0.87271 D67 -0.18639 0.00000 0.00001 0.00000 0.00002 -0.18638 D68 2.96123 0.00000 0.00001 0.00000 0.00001 2.96125 D69 0.00562 0.00000 -0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00001 -0.00000 0.00001 -3.13943 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00005 -0.00000 0.00005 -3.07001 D90 0.07123 0.00000 0.00005 -0.00000 0.00005 0.07128 D91 0.07352 0.00000 0.00006 -0.00000 0.00006 0.07358 D92 -3.06837 0.00000 0.00006 -0.00000 0.00006 -3.06831 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00001 -0.00000 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00001 -0.00000 0.00001 -3.13390 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000267 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.621231D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564436 2.599783 2 9 0 -3.557543 -0.955188 1.729971 3 9 0 -6.923254 -0.957184 -1.512642 4 8 0 -0.782794 0.323007 -1.210287 5 7 0 -2.190471 1.985944 0.815530 6 7 0 1.565187 -1.041343 0.233712 7 7 0 -1.982635 2.729246 -0.292332 8 7 0 -3.806288 3.454640 0.810983 9 7 0 8.666995 0.761055 -1.745555 10 6 0 -1.503976 -0.181573 -0.113330 11 6 0 -0.863020 -1.542984 0.272756 12 6 0 -1.380915 0.814007 1.059673 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774504 -2.470721 -0.935630 15 6 0 0.493435 -1.360966 0.887051 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407206 -0.213352 -1.795956 18 6 0 2.658348 -0.932584 1.061963 19 6 0 -5.260548 -0.969033 0.133876 20 6 0 -4.733949 -0.399457 -2.159452 21 6 0 -3.286271 2.421632 1.449533 22 6 0 2.399023 -1.179764 2.382816 23 6 0 -5.637143 -0.774504 -1.182857 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976677 3.597025 -0.247164 26 6 0 5.120967 -0.528745 1.253747 27 6 0 4.036972 -0.265412 -0.881507 28 6 0 6.333026 -0.185326 0.687626 29 6 0 5.244334 0.078629 -1.459325 30 6 0 6.401068 0.120853 -0.675770 31 6 0 7.651081 0.474207 -1.265735 32 1 0 -1.516355 -1.984670 1.025803 33 1 0 -0.338585 1.115785 1.145173 34 1 0 -1.705198 0.377046 1.998915 35 1 0 -0.101485 -2.047696 -1.677013 36 1 0 -1.756171 -2.607093 -1.386149 37 1 0 -0.393837 -3.444394 -0.632684 38 1 0 -1.026779 1.259131 -1.300735 39 1 0 -2.679451 0.074510 -2.539658 40 1 0 -5.971760 -1.258704 0.891676 41 1 0 -5.066919 -0.258377 -3.176678 42 1 0 -3.653708 1.967995 2.354729 43 1 0 3.073734 -1.158489 3.221085 44 1 0 -3.098681 4.356353 -1.001217 45 1 0 5.086049 -0.768905 2.306770 46 1 0 3.137215 -0.299659 -1.477139 47 1 0 7.227850 -0.154861 1.291975 48 1 0 5.298182 0.315280 -2.512068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433323 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518679 4.240063 6.279773 0.000000 5 N 4.941233 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075646 4.858801 7 N 5.852294 4.488330 6.283999 2.841170 1.350205 8 N 7.008617 4.511429 5.880382 4.799393 2.183564 9 N 9.328493 12.824356 15.686378 9.475068 11.222481 10 C 3.786671 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543405 2.883932 6.361716 2.398238 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822549 14 C 3.954059 4.140963 6.358526 2.807209 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210165 1.351983 3.580555 3.719849 3.282635 17 C 6.197013 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921506 4.310579 5.664767 19 C 6.520916 2.334081 2.340032 4.850404 4.315311 20 C 7.351538 4.101266 2.349995 4.127286 4.583660 21 C 5.785908 3.399286 5.780876 4.212632 1.338865 22 C 1.710317 5.996442 10.105888 5.029182 5.791506 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626054 11.066764 5.110332 6.666036 25 C 6.972044 4.996910 6.157737 4.057083 2.083992 26 C 4.692397 8.702022 12.365262 6.453785 7.744212 27 C 4.963131 8.060538 11.000155 4.866670 6.835904 28 C 6.063433 9.975096 13.459788 7.382099 8.796635 29 C 6.277311 9.418781 12.211713 6.037219 8.005569 30 C 6.748423 10.301427 13.394031 7.206556 8.917236 31 C 8.171207 11.689769 14.646538 8.435413 10.172176 32 H 2.788452 2.392099 6.060857 3.295995 4.032917 33 H 3.236871 3.872030 7.397232 2.524681 2.072516 34 H 3.184689 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974480 6.910337 2.510428 5.181398 36 H 4.820705 3.960295 5.425582 3.092552 5.111946 37 H 3.909466 4.667690 7.042288 3.831217 5.900321 38 H 5.131454 4.526937 6.302806 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938943 2.573578 2.603267 5.817683 4.983140 41 H 8.298889 5.180633 2.589078 4.749571 5.408202 42 H 5.648167 2.990747 5.848346 4.863895 2.123798 43 H 2.442510 6.799897 11.062932 6.058441 6.586806 44 H 7.925274 5.990193 6.566779 4.655633 3.121579 45 H 4.421379 8.664819 12.603440 6.928584 7.922167 46 H 4.892388 7.452185 10.081995 3.978114 6.234144 47 H 6.760358 10.823912 14.448644 8.405956 9.670306 48 H 7.097904 9.901154 12.328078 6.218759 8.363250 6 7 8 9 10 6 N 0.000000 7 N 5.203951 0.000000 8 N 7.028503 2.251491 0.000000 9 N 7.589586 10.927042 13.014380 0.000000 10 C 3.206151 2.955338 4.401936 10.344146 0.000000 11 C 2.479790 4.452507 5.824840 10.010163 1.553489 12 C 3.578275 2.420356 3.594054 10.432287 1.543457 13 C 4.636126 3.281044 4.147210 11.760321 1.526419 14 C 2.980711 5.377088 6.881299 10.012106 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074048 4.245516 12.877027 2.557949 17 C 5.434135 3.598496 4.517694 12.113561 2.540576 18 C 1.375802 6.064803 7.816793 6.845028 4.389793 19 C 6.826848 4.960205 4.705553 14.159870 3.846171 20 C 6.768927 4.565594 4.953595 13.457466 3.829727 21 C 6.083343 2.197314 1.321087 12.483856 3.520766 22 C 2.309349 6.452573 7.902800 7.752271 4.739254 23 C 7.345164 5.140500 5.021264 14.397325 4.310281 24 C 2.448498 6.838575 8.750981 5.378753 5.505859 25 C 6.509549 1.320303 1.352110 12.077376 4.057655 26 C 3.734541 7.966556 9.785667 4.820136 6.773426 27 C 2.820550 6.749131 8.844209 4.820511 5.594571 28 C 4.865295 8.865961 10.773591 3.501916 7.877827 29 C 4.202003 7.785674 9.922978 3.501749 6.886152 30 C 5.056046 8.788470 10.840419 2.586257 7.930796 31 C 6.448514 9.941891 12.019444 1.159565 9.250576 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.017998 2.715249 4.196057 9.464809 2.150606 34 H 3.977837 3.295395 3.911182 11.034080 2.194111 35 H 2.727895 5.317447 7.084588 9.207607 2.809715 36 H 4.013346 5.451994 6.765720 10.959744 2.750785 37 H 3.219173 6.383882 7.831071 10.051018 3.485418 38 H 3.790118 2.022814 4.123746 9.716748 1.926986 39 H 5.191692 3.547345 4.890996 11.394902 2.708207 40 H 7.568734 5.763571 5.187620 15.010915 4.704396 41 H 7.498574 5.172828 5.592595 13.845857 4.699421 42 H 6.386838 3.221634 2.148615 13.041042 3.915777 43 H 3.348707 7.281857 8.626949 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325232 4.891237 45 H 4.094906 8.304136 9.957377 5.620080 7.044876 46 H 2.438929 6.065549 8.218424 5.636988 4.838860 47 H 5.828509 9.780651 11.619469 3.483766 8.844229 48 H 4.828559 7.985283 10.187719 3.483556 7.229811 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483978 17 C 3.538415 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400709 5.861057 4.259192 2.213810 19 C 4.436999 4.368968 2.443189 4.850102 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432143 5.994422 5.376859 22 C 3.901949 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155922 6.497111 24 C 4.919832 5.544270 6.993918 5.289855 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148099 6.641921 8.275845 6.581886 4.716047 27 C 5.193692 5.855495 7.017844 5.293073 4.109098 28 C 7.334742 7.787296 9.377829 7.640353 5.960094 29 C 6.552061 7.126012 8.283778 6.557427 5.490806 30 C 7.512326 8.003218 9.385702 7.633651 6.287951 31 C 8.884027 9.332735 10.683530 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718250 3.897209 2.125164 3.560889 4.885708 40 H 5.153940 5.039862 3.415770 5.640877 6.466006 41 H 5.587627 5.716930 3.413998 5.323681 6.974750 42 H 4.944646 2.859099 3.758272 6.230447 5.516780 43 H 4.933408 5.329760 7.130531 5.814566 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011176 45 H 6.334653 6.773661 8.533659 6.910530 4.843370 46 H 4.539809 5.299921 6.186283 4.506472 3.702072 47 H 8.272114 8.666228 10.353248 8.623404 6.853539 48 H 7.012047 7.590547 8.540695 6.864727 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410761 4.182220 6.836627 4.138277 4.804070 22 C 6.631725 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715244 1.466499 9.231318 9.083539 25 C 4.525751 4.135588 7.347427 5.119585 4.766206 26 C 9.090098 9.062555 2.502870 10.451019 10.430053 27 C 8.091877 7.500314 2.474429 9.379230 8.864545 28 C 10.282362 10.051920 3.768525 11.633220 11.429333 29 C 9.407736 8.663009 3.750569 10.676536 10.014233 30 C 10.429462 9.877690 4.258802 11.740386 11.245472 31 C 11.772337 11.092321 5.685474 13.067211 12.447931 32 H 2.762487 3.830824 4.305385 3.980708 4.797048 33 H 4.117811 4.453458 3.631026 5.440120 5.704010 34 H 2.948164 4.200767 4.651188 4.234478 5.202721 35 H 4.557806 3.782428 4.045015 5.573038 4.940563 36 H 3.381297 2.936640 5.318385 4.156244 3.786663 37 H 4.560109 4.568724 4.300796 5.513610 5.517177 38 H 3.949306 2.842514 4.895520 4.994759 4.151074 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353267 4.695447 7.065880 4.017494 5.210526 43 H 7.544072 8.250247 2.210291 8.889714 9.512425 44 H 5.393285 4.648548 8.085354 5.858485 5.160750 45 H 9.206284 9.448618 2.733142 10.574194 10.794257 46 H 7.338330 6.552751 2.660253 8.577053 7.901312 47 H 11.206775 11.074437 4.640916 12.568379 12.452181 48 H 9.750341 8.750775 4.615147 10.960714 10.063739 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761446 8.801035 0.000000 24 C 7.896398 2.531834 9.738133 0.000000 25 C 2.087146 7.657197 5.202295 8.122599 0.000000 26 C 8.912053 3.017881 11.033330 1.399100 9.211219 27 C 8.141489 3.764934 9.692187 1.398722 8.031942 28 C 9.995379 4.397609 12.129749 2.417550 10.092105 29 C 9.312482 4.943824 10.918371 2.418300 9.024049 30 C 10.181111 5.202204 12.082108 2.792497 10.010474 31 C 11.436381 6.605427 13.347024 4.219188 11.123791 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238321 3.780979 6.088320 4.662053 3.880037 34 H 2.642336 4.406321 5.187478 5.937519 4.126717 35 H 6.316094 4.846448 5.701642 4.826104 6.494157 36 H 5.972468 5.788610 4.296703 6.344173 6.424796 37 H 6.863823 4.692744 5.909591 5.329501 7.510078 38 H 3.744421 5.590427 5.040340 5.599560 3.221469 39 H 4.668068 7.182956 3.362987 7.318938 4.213311 40 H 4.589982 8.502925 2.156410 9.959656 5.817696 41 H 5.635156 9.353994 2.137022 9.740788 5.274020 42 H 1.077115 6.822369 4.895900 8.238481 3.143558 43 H 7.510347 1.076282 9.768395 2.937898 8.441039 44 H 3.128021 8.504411 5.727345 8.732609 1.077061 45 H 9.000561 2.719319 11.276718 2.156613 9.517955 46 H 7.565183 4.027253 8.792124 2.139464 7.353683 47 H 10.826351 5.055486 13.115518 3.397027 10.980800 48 H 9.686270 5.882191 11.069588 3.398077 9.185474 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702891 5.016038 6.812682 6.247246 7.051854 34 H 6.926201 6.456168 8.163872 7.768170 8.539972 35 H 6.178233 4.575608 7.103723 5.757293 6.927358 36 H 7.653993 6.268863 8.694862 7.498368 8.630579 37 H 6.517107 5.458929 7.590483 6.699552 7.673563 38 H 6.893232 5.304861 7.759302 6.383227 7.540502 39 H 8.694847 6.926424 9.576410 7.997094 9.269955 40 H 11.122613 10.213007 12.353200 11.537609 12.547787 41 H 11.112820 9.388753 12.037314 10.458719 11.743640 42 H 9.189167 8.637586 10.351371 9.863664 10.662757 43 H 2.908291 4.307746 4.241279 5.305487 5.281415 44 H 9.824034 8.502504 10.603591 9.386942 10.406277 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370117 3.318767 0.000000 34 H 9.909962 2.561310 1.772637 0.000000 35 H 8.162808 3.051400 4.246005 4.686546 0.000000 36 H 9.899763 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478189 4.894800 4.821658 1.768292 38 H 8.713357 4.021779 2.544921 3.482242 3.454397 39 H 10.416455 4.278496 4.487972 4.651811 3.448742 40 H 13.901050 4.516155 6.118425 4.701617 6.456066 41 H 12.881611 5.766059 6.551630 6.204166 5.486910 42 H 11.964005 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154683 4.596265 5.166214 5.904580 44 H 11.432340 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834522 5.859011 6.894129 6.664559 46 H 4.584599 5.546142 4.578338 5.999153 3.685751 47 H 2.667720 8.937570 7.673788 8.976750 8.131228 48 H 2.667347 8.015249 6.766783 8.330673 5.952930 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061703 4.609042 2.381089 0.000000 40 H 4.977733 6.181759 5.966490 4.938706 0.000000 41 H 4.436610 6.201637 4.705818 2.493313 4.286128 42 H 6.206951 6.988945 4.556935 5.337555 4.233849 43 H 6.830304 5.665770 6.565512 8.234415 9.341154 44 H 7.102118 8.264602 3.738351 4.569107 6.585325 45 H 7.989528 6.769622 7.381983 9.192508 11.158742 46 H 5.410892 4.803206 4.449695 5.924741 9.460680 47 H 9.690120 8.521470 8.767007 10.624907 13.251732 48 H 7.718281 7.075755 6.508710 7.981313 11.877478 41 42 43 44 45 41 H 0.000000 42 H 6.127835 0.000000 43 H 10.392872 7.468866 0.000000 44 H 5.468302 4.156283 9.291933 0.000000 45 H 11.550393 9.158399 2.244361 10.207881 0.000000 46 H 8.378421 8.120474 4.776497 7.796880 4.282069 47 H 13.082083 11.137516 4.688860 11.499870 2.448300 48 H 10.402216 10.322476 6.323702 9.440351 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068203503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670041475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2122. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 809 239. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000768 -0.000003220 -0.000002030 2 9 0.000000412 -0.000003341 -0.000000816 3 9 0.000000142 0.000000013 -0.000000521 4 8 -0.000000220 0.000001353 0.000000617 5 7 -0.000000760 -0.000001693 0.000003149 6 7 0.000000334 0.000000170 -0.000001558 7 7 -0.000000680 -0.000000181 0.000003836 8 7 -0.000000920 -0.000002374 0.000005275 9 7 -0.000000473 0.000004796 0.000000405 10 6 0.000000024 -0.000000282 0.000000014 11 6 0.000000398 -0.000000640 -0.000001927 12 6 -0.000000152 -0.000001846 0.000001332 13 6 0.000000063 -0.000000220 -0.000000074 14 6 0.000000600 0.000001010 -0.000003104 15 6 0.000000370 -0.000001072 -0.000001609 16 6 0.000000169 -0.000001739 -0.000000561 17 6 -0.000000137 0.000001410 0.000000119 18 6 0.000000334 -0.000000690 -0.000001146 19 6 0.000000290 -0.000001699 -0.000000717 20 6 -0.000000138 0.000001498 0.000000028 21 6 -0.000000617 -0.000002834 0.000003601 22 6 0.000000462 -0.000002500 -0.000001629 23 6 0.000000087 -0.000000072 -0.000000357 24 6 0.000000248 0.000000506 -0.000000977 25 6 -0.000001131 -0.000000483 0.000005123 26 6 0.000000223 -0.000000188 -0.000000996 27 6 -0.000000024 0.000002329 -0.000000631 28 6 0.000000049 0.000000899 -0.000000596 29 6 -0.000000200 0.000003438 -0.000000277 30 6 -0.000000207 0.000002731 -0.000000294 31 6 -0.000000089 0.000003949 -0.000000010 32 1 0.000000633 -0.000001814 -0.000002359 33 1 -0.000000216 -0.000001627 0.000001649 34 1 0.000000040 -0.000003162 0.000000779 35 1 0.000000413 0.000002202 -0.000002584 36 1 0.000000606 0.000001336 -0.000003179 37 1 0.000000911 0.000000728 -0.000004417 38 1 -0.000000522 0.000001449 0.000001907 39 1 -0.000000261 0.000002616 0.000000461 40 1 0.000000428 -0.000002921 -0.000001020 41 1 -0.000000235 0.000002767 0.000000236 42 1 -0.000000346 -0.000004155 0.000002980 43 1 0.000000558 -0.000003409 -0.000001746 44 1 -0.000001373 0.000000453 0.000006188 45 1 0.000000400 -0.000001581 -0.000001371 46 1 -0.000000084 0.000002851 -0.000000558 47 1 0.000000157 0.000000385 -0.000000713 48 1 -0.000000333 0.000004852 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000195 RMS 0.000000042 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 96 DE= 1.00D-11 DEPred=-4.62D-11 R=-2.16D-01 Trust test=-2.16D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00212 0.00320 0.00341 0.00622 Eigenvalues --- 0.00822 0.00994 0.01292 0.01488 0.01611 Eigenvalues --- 0.01715 0.01874 0.01953 0.02121 0.02125 Eigenvalues --- 0.02181 0.02189 0.02208 0.02229 0.02236 Eigenvalues --- 0.02243 0.02247 0.02257 0.02286 0.02298 Eigenvalues --- 0.02310 0.02316 0.02321 0.02335 0.02510 Eigenvalues --- 0.02545 0.02633 0.03187 0.03302 0.04056 Eigenvalues --- 0.04940 0.05195 0.05206 0.05431 0.05633 Eigenvalues --- 0.05673 0.05749 0.06024 0.06478 0.06579 Eigenvalues --- 0.07579 0.08310 0.08622 0.09398 0.12391 Eigenvalues --- 0.14742 0.15181 0.15552 0.15937 0.15989 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16014 Eigenvalues --- 0.16033 0.16063 0.16092 0.16517 0.17248 Eigenvalues --- 0.18190 0.20083 0.20908 0.21925 0.22180 Eigenvalues --- 0.22803 0.22944 0.23081 0.24015 0.24087 Eigenvalues --- 0.24256 0.24679 0.24775 0.24981 0.25104 Eigenvalues --- 0.25259 0.25890 0.26836 0.27104 0.27998 Eigenvalues --- 0.28718 0.29416 0.29858 0.30709 0.32245 Eigenvalues --- 0.33195 0.33480 0.34207 0.34704 0.34976 Eigenvalues --- 0.35014 0.35066 0.35408 0.35498 0.35808 Eigenvalues --- 0.35935 0.35953 0.35985 0.36041 0.36067 Eigenvalues --- 0.36146 0.36392 0.36493 0.36577 0.36846 Eigenvalues --- 0.37660 0.41406 0.42381 0.42734 0.43075 Eigenvalues --- 0.43573 0.45023 0.45709 0.46453 0.46823 Eigenvalues --- 0.47146 0.47461 0.47925 0.48214 0.48406 Eigenvalues --- 0.48679 0.49532 0.50212 0.51718 0.53099 Eigenvalues --- 0.53622 0.53796 0.55984 0.57378 0.61697 Eigenvalues --- 0.65481 0.66672 1.28480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.99431966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64694 0.35306 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 -0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 -0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 -0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 0.00000 -0.00000 0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 0.00000 -0.00000 3.14182 A85 3.14201 0.00000 -0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 -0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 -0.00000 0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 -0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D21 3.13133 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 -0.00000 0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 -0.00000 0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 -0.00000 0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 0.00000 -0.00000 -1.04232 D58 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D59 1.04740 0.00000 -0.00000 0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 0.00000 -0.00000 1.07045 D62 -1.02362 -0.00000 -0.00000 0.00000 -0.00000 -1.02362 D63 1.84483 -0.00000 -0.00001 0.00000 -0.00000 1.84482 D64 -1.29073 -0.00000 -0.00000 0.00000 -0.00000 -1.29074 D65 -2.27492 -0.00000 -0.00001 0.00000 -0.00000 -2.27492 D66 0.87271 -0.00000 -0.00000 0.00000 -0.00000 0.87270 D67 -0.18638 -0.00000 -0.00001 0.00000 -0.00000 -0.18638 D68 2.96125 -0.00000 -0.00000 0.00000 -0.00000 2.96124 D69 0.00562 -0.00000 -0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00755 D75 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 -0.00002 -0.00000 -0.00002 -3.07003 D90 0.07128 -0.00000 -0.00002 -0.00000 -0.00002 0.07126 D91 0.07358 -0.00000 -0.00002 -0.00000 -0.00002 0.07356 D92 -3.06831 -0.00000 -0.00002 -0.00000 -0.00002 -3.06833 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 -0.00000 -0.00000 0.00740 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.065284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564431 2.599780 2 9 0 -3.557543 -0.955195 1.729969 3 9 0 -6.923253 -0.957185 -1.512644 4 8 0 -0.782796 0.323015 -1.210285 5 7 0 -2.190476 1.985943 0.815537 6 7 0 1.565189 -1.041341 0.233709 7 7 0 -1.982640 2.729249 -0.292323 8 7 0 -3.806295 3.454636 0.810993 9 7 0 8.667003 0.761040 -1.745555 10 6 0 -1.503977 -0.181570 -0.113330 11 6 0 -0.863019 -1.542982 0.272753 12 6 0 -1.380918 0.814007 1.059676 13 6 0 -2.968598 -0.394084 -0.487067 14 6 0 -0.774503 -2.470715 -0.935636 15 6 0 0.493436 -1.360964 0.887048 16 6 0 -3.929607 -0.773105 0.443007 17 6 0 -3.407208 -0.213345 -1.795956 18 6 0 2.658349 -0.932582 1.061961 19 6 0 -5.260547 -0.969038 0.133873 20 6 0 -4.733950 -0.399451 -2.159453 21 6 0 -3.286276 2.421627 1.449541 22 6 0 2.399022 -1.179760 2.382814 23 6 0 -5.637144 -0.774504 -1.182859 24 6 0 3.955751 -0.572924 0.480571 25 6 0 -2.976684 3.597026 -0.247153 26 6 0 5.120964 -0.528723 1.253751 27 6 0 4.036980 -0.265437 -0.881515 28 6 0 6.333025 -0.185307 0.687631 29 6 0 5.244343 0.078600 -1.459332 30 6 0 6.401073 0.120845 -0.675771 31 6 0 7.651087 0.474195 -1.265735 32 1 0 -1.516353 -1.984670 1.025798 33 1 0 -0.338588 1.115786 1.145178 34 1 0 -1.705201 0.377042 1.998916 35 1 0 -0.101484 -2.047687 -1.677018 36 1 0 -1.756169 -2.607087 -1.386155 37 1 0 -0.393833 -3.444388 -0.632693 38 1 0 -1.026782 1.259138 -1.300730 39 1 0 -2.679453 0.074520 -2.539657 40 1 0 -5.971759 -1.258713 0.891672 41 1 0 -5.066920 -0.258368 -3.176677 42 1 0 -3.653714 1.967987 2.354735 43 1 0 3.073734 -1.158485 3.221083 44 1 0 -3.098688 4.356356 -1.001204 45 1 0 5.086041 -0.768861 2.306779 46 1 0 3.137227 -0.299700 -1.477151 47 1 0 7.227845 -0.154825 1.291984 48 1 0 5.298196 0.315231 -2.512079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433320 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518676 4.240064 6.279773 0.000000 5 N 4.941228 3.369770 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666630 3.075649 4.858805 7 N 5.852289 4.488331 6.283999 2.841170 1.350205 8 N 7.008612 4.511431 5.880381 4.799393 2.183564 9 N 9.328494 12.824362 15.686384 9.475076 11.222496 10 C 3.786668 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384906 3.809208 12 C 3.543400 2.883932 6.361716 2.398238 1.445137 13 C 4.970094 2.361557 4.124099 2.411432 2.822548 14 C 3.954061 4.140962 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210163 1.351983 3.580555 3.719849 3.282636 17 C 6.197011 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251725 9.921507 4.310580 5.664770 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583659 21 C 5.785903 3.399287 5.780874 4.212632 1.338865 22 C 1.710317 5.996441 10.105887 5.029181 5.791504 23 C 7.462299 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626055 11.066766 5.110335 6.666042 25 C 6.972038 4.996912 6.157736 4.057083 2.083992 26 C 4.692397 8.702019 12.365261 6.453782 7.744206 27 C 4.963131 8.060545 11.000161 4.866683 6.835927 28 C 6.063433 9.975096 13.459789 7.382098 8.796633 29 C 6.277312 9.418788 12.211720 6.037232 8.005593 30 C 6.748423 10.301431 13.394035 7.206563 8.917247 31 C 8.171208 11.689773 14.646543 8.435420 10.172190 32 H 2.788453 2.392098 6.060857 3.295995 4.032917 33 H 3.236866 3.872030 7.397232 2.524681 2.072516 34 H 3.184685 2.297468 6.429564 3.339570 2.055345 35 H 4.386795 4.974479 6.910336 2.510428 5.181398 36 H 4.820706 3.960293 5.425581 3.092553 5.111946 37 H 3.909470 4.667688 7.042288 3.831217 5.900321 38 H 5.131450 4.526937 6.302807 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892295 40 H 6.938942 2.573578 2.603267 5.817683 4.983141 41 H 8.298888 5.180633 2.589078 4.749571 5.408201 42 H 5.648163 2.990748 5.848345 4.863895 2.123798 43 H 2.442509 6.799895 11.062931 6.058439 6.586803 44 H 7.925268 5.990195 6.566779 4.655633 3.121579 45 H 4.421378 8.664812 12.603436 6.928577 7.922149 46 H 4.892389 7.452196 10.082004 3.978136 6.234180 47 H 6.760357 10.823909 14.448643 8.405953 9.670297 48 H 7.097905 9.901165 12.328087 6.218777 8.363284 6 7 8 9 10 6 N 0.000000 7 N 5.203955 0.000000 8 N 7.028507 2.251491 0.000000 9 N 7.589587 10.927059 13.014398 0.000000 10 C 3.206154 2.955339 4.401936 10.344153 0.000000 11 C 2.479790 4.452507 5.824840 10.010165 1.553489 12 C 3.578279 2.420356 3.594054 10.432298 1.543457 13 C 4.636127 3.281044 4.147209 11.760327 1.526419 14 C 2.980710 5.377088 6.881298 10.012104 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526141 16 C 5.505319 4.074049 4.245517 12.877033 2.557949 17 C 5.434136 3.598495 4.517692 12.113568 2.540576 18 C 1.375802 6.064806 7.816795 6.845028 4.389794 19 C 6.826849 4.960206 4.705553 14.159875 3.846171 20 C 6.768928 4.565594 4.953593 13.457473 3.829727 21 C 6.083347 2.197314 1.321087 12.483872 3.520766 22 C 2.309349 6.452571 7.902798 7.752271 4.739253 23 C 7.345165 5.140500 5.021263 14.397330 4.310281 24 C 2.448499 6.838582 8.750988 5.378753 5.505862 25 C 6.509553 1.320303 1.352110 12.077395 4.057655 26 C 3.734542 7.966549 9.785660 4.820136 6.773424 27 C 2.820550 6.749157 8.844235 4.820512 5.594582 28 C 4.865296 8.865959 10.773589 3.501916 7.877827 29 C 4.202003 7.785700 9.923006 3.501749 6.886163 30 C 5.056047 8.788483 10.840433 2.586257 7.930802 31 C 6.448515 9.941906 12.019461 1.159565 9.250582 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018003 2.715249 4.196057 9.464821 2.150606 34 H 3.977841 3.295395 3.911182 11.034089 2.194111 35 H 2.727894 5.317447 7.084588 9.207606 2.809715 36 H 4.013345 5.451994 6.765720 10.959743 2.750785 37 H 3.219170 6.383883 7.831070 10.051012 3.485418 38 H 3.790121 2.022814 4.123746 9.716760 1.926986 39 H 5.191694 3.547343 4.890993 11.394910 2.708208 40 H 7.568735 5.763572 5.187621 15.010920 4.704396 41 H 7.498576 5.172827 5.592592 13.845863 4.699421 42 H 6.386842 3.221634 2.148615 13.041056 3.915776 43 H 3.348707 7.281855 8.626947 7.722482 5.747009 44 H 7.239606 2.096557 2.144263 12.325252 4.891237 45 H 4.094908 8.304116 9.957356 5.620080 7.044869 46 H 2.438929 6.065590 8.218463 5.636988 4.838877 47 H 5.828510 9.780641 11.619458 3.483766 8.844226 48 H 4.828559 7.985322 10.187759 3.483556 7.229825 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538415 3.649100 1.392205 3.573094 4.871402 18 C 3.659982 4.400711 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432142 5.994421 5.376860 22 C 3.901948 4.473673 6.137169 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544274 6.993920 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641917 8.275843 6.581890 4.716048 27 C 5.193692 5.855514 7.017853 5.293065 4.109099 28 C 7.334743 7.787295 9.377829 7.640355 5.960095 29 C 6.552062 7.126030 8.283787 6.557421 5.490806 30 C 7.512327 8.003226 9.385707 7.633649 6.287951 31 C 8.884028 9.332745 10.683536 8.931519 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893254 4.193747 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718251 3.897208 2.125164 3.560891 4.885708 40 H 5.153940 5.039862 3.415770 5.640876 6.466006 41 H 5.587627 5.716930 3.413998 5.323682 6.974750 42 H 4.944646 2.859099 3.758271 6.230447 5.516781 43 H 4.933408 5.329759 7.130529 5.814566 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334654 6.773647 8.533653 6.910538 4.843371 46 H 4.539810 5.299949 6.186296 4.506458 3.702072 47 H 8.272115 8.666222 10.353246 8.623410 6.853539 48 H 7.012048 7.590572 8.540707 6.864717 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182218 6.836630 4.138276 4.804068 22 C 6.631724 7.218613 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715247 1.466499 9.231320 9.083541 25 C 4.525751 4.135586 7.347430 5.119585 4.766204 26 C 9.090097 9.062554 2.502870 10.451018 10.430052 27 C 8.091884 7.500323 2.474429 9.379236 8.864552 28 C 10.282361 10.051921 3.768525 11.633219 11.429334 29 C 9.407744 8.663018 3.750569 10.676543 10.014241 30 C 10.429466 9.877695 4.258803 11.740390 11.245477 31 C 11.772342 11.092328 5.685475 13.067216 12.447937 32 H 2.762487 3.830825 4.305384 3.980707 4.797048 33 H 4.117811 4.453457 3.631029 5.440120 5.704010 34 H 2.948164 4.200766 4.651190 4.234478 5.202720 35 H 4.557805 3.782428 4.045015 5.573037 4.940563 36 H 3.381295 2.936641 5.318385 4.156243 3.786663 37 H 4.560108 4.568725 4.300795 5.513609 5.517177 38 H 3.949307 2.842513 4.895521 4.994760 4.151074 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353267 4.695445 7.065883 4.017493 5.210524 43 H 7.544070 8.250246 2.210291 8.889713 9.512424 44 H 5.393286 4.648546 8.085356 5.858485 5.160748 45 H 9.206279 9.448614 2.733142 10.574189 10.794253 46 H 7.338341 6.552764 2.660253 8.577063 7.901323 47 H 11.206773 11.074436 4.640916 12.568377 12.452180 48 H 9.750352 8.750787 4.615148 10.960724 10.063750 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761445 8.801035 0.000000 24 C 7.896404 2.531834 9.738134 0.000000 25 C 2.087146 7.657194 5.202295 8.122606 0.000000 26 C 8.912047 3.017880 11.033329 1.399100 9.211211 27 C 8.141512 3.764934 9.692194 1.398722 8.031968 28 C 9.995377 4.397608 12.129749 2.417550 10.092103 29 C 9.312507 4.943824 10.918378 2.418300 9.024078 30 C 10.181124 5.202204 12.082113 2.792497 10.010488 31 C 11.436395 6.605427 13.347030 4.219189 11.123808 32 H 4.767352 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780977 6.088320 4.662059 3.880037 34 H 2.642336 4.406320 5.187478 5.937524 4.126717 35 H 6.316093 4.846449 5.701641 4.826104 6.494157 36 H 5.972467 5.788610 4.296702 6.344173 6.424796 37 H 6.863822 4.692746 5.909591 5.329498 7.510078 38 H 3.744421 5.590425 5.040340 5.599564 3.221469 39 H 4.668066 7.182955 3.362987 7.318941 4.213308 40 H 4.589982 8.502924 2.156410 9.959657 5.817698 41 H 5.635154 9.353994 2.137023 9.740791 5.274018 42 H 1.077115 6.822368 4.895898 8.238487 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441036 44 H 3.128021 8.504409 5.727345 8.732615 1.077061 45 H 9.000542 2.719318 11.276714 2.156614 9.517934 46 H 7.565219 4.027254 8.792134 2.139464 7.353725 47 H 10.826341 5.055485 13.115516 3.397027 10.980789 48 H 9.686305 5.882192 11.069598 3.398077 9.185516 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702886 5.016060 6.812680 6.247267 7.051864 34 H 6.926197 6.456183 8.163870 7.768186 8.539980 35 H 6.178238 4.575601 7.103727 5.757287 6.927357 36 H 7.653997 6.268857 8.694865 7.498363 8.630577 37 H 6.517113 5.458914 7.590486 6.699538 7.673558 38 H 6.893228 5.304880 7.759301 6.383246 7.540511 39 H 8.694846 6.926433 9.576411 7.997104 9.269961 40 H 11.122612 10.213013 12.353200 11.537616 12.547790 41 H 11.112819 9.388760 12.037315 10.458727 11.743645 42 H 9.189162 8.637607 10.351370 9.863686 10.662768 43 H 2.908289 4.307747 4.241277 5.305488 5.281415 44 H 9.824027 8.502532 10.603588 9.386972 10.406292 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370129 3.318767 0.000000 34 H 9.909971 2.561310 1.772637 0.000000 35 H 8.162807 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719848 4.512907 1.770738 37 H 8.970885 2.478189 4.894800 4.821658 1.768292 38 H 8.713367 4.021779 2.544921 3.482242 3.454397 39 H 10.416462 4.278497 4.487972 4.651810 3.448743 40 H 13.901055 4.516154 6.118425 4.701617 6.456065 41 H 12.881617 5.766060 6.551630 6.204166 5.486911 42 H 11.964019 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596263 5.166212 5.904581 44 H 11.432359 6.842597 4.767221 5.174695 7.102937 45 H 4.570286 6.834523 5.858994 6.894116 6.664567 46 H 4.584599 5.546141 4.578373 5.999177 3.685736 47 H 2.667720 8.937571 7.673780 8.976744 8.131234 48 H 2.667347 8.015248 6.766812 8.330694 5.952920 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061705 4.609044 2.381088 0.000000 40 H 4.977731 6.181757 5.966490 4.938706 0.000000 41 H 4.436611 6.201638 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337553 4.233849 43 H 6.830304 5.665771 6.565509 8.234414 9.341153 44 H 7.102118 8.264602 3.738352 4.569104 6.585326 45 H 7.989536 6.769636 7.381971 9.192504 11.158738 46 H 5.410881 4.803181 4.449726 5.924755 9.460690 47 H 9.690125 8.521478 8.767001 10.624905 13.251730 48 H 7.718272 7.075735 6.508738 7.981327 11.877488 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392872 7.468864 0.000000 44 H 5.468299 4.156283 9.291930 0.000000 45 H 11.550390 9.158381 2.244357 10.207859 0.000000 46 H 8.378432 8.120506 4.776499 7.796924 4.282069 47 H 13.082083 11.137508 4.688858 11.499858 2.448300 48 H 10.402227 10.322508 6.323703 9.440397 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065854048 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667692027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2280 2027. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000644 -0.000003260 -0.000002031 2 9 0.000000402 -0.000003341 -0.000000811 3 9 0.000000118 0.000000008 -0.000000522 4 8 -0.000000226 0.000001382 0.000000632 5 7 -0.000000425 -0.000001772 0.000002932 6 7 0.000000297 0.000000141 -0.000001375 7 7 -0.000000899 -0.000000184 0.000003942 8 7 -0.000000945 -0.000002147 0.000004968 9 7 -0.000000366 0.000004838 0.000000353 10 6 0.000000025 -0.000000293 0.000000023 11 6 0.000000455 -0.000000616 -0.000001835 12 6 -0.000000169 -0.000001820 0.000001343 13 6 0.000000053 -0.000000209 -0.000000146 14 6 0.000000602 0.000001020 -0.000003091 15 6 0.000000427 -0.000001051 -0.000001732 16 6 0.000000232 -0.000001737 -0.000000528 17 6 -0.000000142 0.000001400 0.000000136 18 6 0.000000338 -0.000000665 -0.000001360 19 6 0.000000246 -0.000001707 -0.000000692 20 6 -0.000000100 0.000001502 0.000000031 21 6 -0.000000626 -0.000002846 0.000003660 22 6 0.000000539 -0.000002474 -0.000001654 23 6 0.000000091 -0.000000053 -0.000000416 24 6 0.000000164 0.000000495 -0.000000987 25 6 -0.000001106 -0.000000529 0.000005267 26 6 0.000000272 -0.000000192 -0.000001046 27 6 -0.000000016 0.000002339 -0.000000581 28 6 0.000000109 0.000000925 -0.000000768 29 6 -0.000000110 0.000003465 -0.000000199 30 6 -0.000000089 0.000002751 -0.000000267 31 6 -0.000000437 0.000003843 0.000000152 32 1 0.000000637 -0.000001812 -0.000002379 33 1 -0.000000250 -0.000001629 0.000001647 34 1 0.000000040 -0.000003167 0.000000796 35 1 0.000000415 0.000002200 -0.000002589 36 1 0.000000596 0.000001332 -0.000003188 37 1 0.000000911 0.000000721 -0.000004421 38 1 -0.000000508 0.000001430 0.000001902 39 1 -0.000000277 0.000002599 0.000000472 40 1 0.000000414 -0.000002920 -0.000001010 41 1 -0.000000235 0.000002760 0.000000246 42 1 -0.000000399 -0.000004223 0.000003119 43 1 0.000000594 -0.000003410 -0.000001686 44 1 -0.000001373 0.000000413 0.000006227 45 1 0.000000400 -0.000001619 -0.000001339 46 1 -0.000000083 0.000002875 -0.000000551 47 1 0.000000110 0.000000353 -0.000000732 48 1 -0.000000348 0.000004877 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000018 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 97 DE= 4.18D-11 DEPred=-1.07D-11 R=-3.93D+00 Trust test=-3.93D+00 RLast= 4.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00235 0.00330 0.00356 0.00632 Eigenvalues --- 0.00825 0.00996 0.01286 0.01494 0.01612 Eigenvalues --- 0.01720 0.01874 0.01955 0.02121 0.02125 Eigenvalues --- 0.02181 0.02189 0.02210 0.02230 0.02236 Eigenvalues --- 0.02242 0.02246 0.02257 0.02285 0.02303 Eigenvalues --- 0.02307 0.02316 0.02320 0.02335 0.02509 Eigenvalues --- 0.02545 0.02632 0.03182 0.03301 0.04030 Eigenvalues --- 0.04941 0.05148 0.05201 0.05467 0.05650 Eigenvalues --- 0.05672 0.05748 0.06041 0.06444 0.06562 Eigenvalues --- 0.07583 0.08282 0.08666 0.09369 0.12423 Eigenvalues --- 0.14695 0.15197 0.15561 0.15947 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16012 Eigenvalues --- 0.16033 0.16063 0.16090 0.16563 0.17252 Eigenvalues --- 0.18124 0.20087 0.20722 0.21898 0.22184 Eigenvalues --- 0.22708 0.22855 0.23114 0.24000 0.24113 Eigenvalues --- 0.24290 0.24572 0.24776 0.24982 0.25079 Eigenvalues --- 0.25264 0.25902 0.26821 0.27025 0.27858 Eigenvalues --- 0.28674 0.29441 0.29874 0.30406 0.32108 Eigenvalues --- 0.33268 0.33470 0.34180 0.34693 0.34978 Eigenvalues --- 0.35016 0.35071 0.35420 0.35495 0.35828 Eigenvalues --- 0.35935 0.35948 0.35981 0.36030 0.36067 Eigenvalues --- 0.36151 0.36348 0.36497 0.36592 0.36849 Eigenvalues --- 0.37648 0.41501 0.42378 0.42721 0.43070 Eigenvalues --- 0.43566 0.44945 0.45533 0.46408 0.46914 Eigenvalues --- 0.47195 0.47461 0.48053 0.48217 0.48413 Eigenvalues --- 0.48691 0.49740 0.50115 0.51764 0.52844 Eigenvalues --- 0.53637 0.53780 0.55990 0.57355 0.61467 Eigenvalues --- 0.65547 0.66530 1.28486 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.84309182D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76124 0.23876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 0.00000 -0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 -0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 -0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 -0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 -0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 -0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 -0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 -0.00000 0.00000 0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 -0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 -0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 -0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 0.00000 -1.02362 D63 1.84482 0.00000 0.00000 -0.00000 0.00000 1.84482 D64 -1.29074 0.00000 0.00000 -0.00000 0.00000 -1.29074 D65 -2.27492 0.00000 0.00000 -0.00000 0.00000 -2.27492 D66 0.87270 0.00000 0.00000 -0.00000 0.00000 0.87270 D67 -0.18638 0.00000 0.00000 -0.00000 0.00000 -0.18638 D68 2.96124 0.00000 0.00000 -0.00000 0.00000 2.96124 D69 0.00562 0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07003 0.00000 0.00000 -0.00000 0.00000 -3.07003 D90 0.07126 0.00000 0.00000 -0.00000 0.00000 0.07127 D91 0.07356 0.00000 0.00000 0.00000 0.00000 0.07356 D92 -3.06833 0.00000 0.00000 0.00000 0.00000 -3.06833 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 -0.00000 0.00000 0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 -0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 -0.00000 0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-8.690489D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564432 2.599780 2 9 0 -3.557543 -0.955194 1.729969 3 9 0 -6.923253 -0.957184 -1.512643 4 8 0 -0.782795 0.323013 -1.210286 5 7 0 -2.190475 1.985943 0.815535 6 7 0 1.565188 -1.041342 0.233709 7 7 0 -1.982638 2.729249 -0.292325 8 7 0 -3.806293 3.454637 0.810990 9 7 0 8.667001 0.761043 -1.745555 10 6 0 -1.503977 -0.181571 -0.113330 11 6 0 -0.863019 -1.542982 0.272753 12 6 0 -1.380917 0.814007 1.059675 13 6 0 -2.968597 -0.394085 -0.487067 14 6 0 -0.774503 -2.470716 -0.935635 15 6 0 0.493436 -1.360965 0.887049 16 6 0 -3.929607 -0.773104 0.443008 17 6 0 -3.407207 -0.213347 -1.795956 18 6 0 2.658349 -0.932582 1.061961 19 6 0 -5.260547 -0.969037 0.133874 20 6 0 -4.733949 -0.399453 -2.159452 21 6 0 -3.286275 2.421628 1.449539 22 6 0 2.399022 -1.179761 2.382814 23 6 0 -5.637144 -0.774504 -1.182858 24 6 0 3.955751 -0.572924 0.480571 25 6 0 -2.976682 3.597026 -0.247155 26 6 0 5.120965 -0.528728 1.253750 27 6 0 4.036978 -0.265432 -0.881513 28 6 0 6.333025 -0.185311 0.687629 29 6 0 5.244341 0.078607 -1.459330 30 6 0 6.401072 0.120847 -0.675770 31 6 0 7.651086 0.474198 -1.265735 32 1 0 -1.516353 -1.984670 1.025799 33 1 0 -0.338587 1.115786 1.145177 34 1 0 -1.705200 0.377043 1.998916 35 1 0 -0.101485 -2.047689 -1.677017 36 1 0 -1.756170 -2.607088 -1.386154 37 1 0 -0.393834 -3.444390 -0.632691 38 1 0 -1.026781 1.259136 -1.300731 39 1 0 -2.679453 0.074518 -2.539657 40 1 0 -5.971759 -1.258711 0.891673 41 1 0 -5.066919 -0.258370 -3.176677 42 1 0 -3.653713 1.967988 2.354733 43 1 0 3.073734 -1.158485 3.221083 44 1 0 -3.098686 4.356355 -1.001207 45 1 0 5.086043 -0.768871 2.306777 46 1 0 3.137224 -0.299691 -1.477148 47 1 0 7.227846 -0.154833 1.291982 48 1 0 5.298193 0.315243 -2.512076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518676 4.240064 6.279773 0.000000 5 N 4.941229 3.369770 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666630 3.075648 4.858804 7 N 5.852290 4.488331 6.283999 2.841170 1.350205 8 N 7.008613 4.511431 5.880381 4.799393 2.183564 9 N 9.328493 12.824360 15.686382 9.475074 11.222492 10 C 3.786669 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384907 3.809208 12 C 3.543401 2.883932 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822549 14 C 3.954061 4.140962 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290720 16 C 5.210163 1.351983 3.580555 3.719849 3.282636 17 C 6.197011 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251725 9.921507 4.310580 5.664769 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583659 21 C 5.785904 3.399287 5.780874 4.212631 1.338865 22 C 1.710317 5.996441 10.105887 5.029181 5.791505 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626055 11.066765 5.110335 6.666040 25 C 6.972039 4.996912 6.157737 4.057083 2.083992 26 C 4.692397 8.702020 12.365262 6.453783 7.744207 27 C 4.963131 8.060544 11.000160 4.866680 6.835922 28 C 6.063433 9.975096 13.459789 7.382098 8.796633 29 C 6.277312 9.418786 12.211718 6.037228 8.005587 30 C 6.748423 10.301430 13.394034 7.206561 8.917244 31 C 8.171208 11.689772 14.646542 8.435418 10.172186 32 H 2.788453 2.392098 6.060857 3.295995 4.032917 33 H 3.236867 3.872030 7.397232 2.524681 2.072516 34 H 3.184685 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974479 6.910336 2.510428 5.181398 36 H 4.820706 3.960294 5.425581 3.092552 5.111946 37 H 3.909470 4.667689 7.042288 3.831217 5.900321 38 H 5.131451 4.526937 6.302807 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892295 40 H 6.938942 2.573578 2.603267 5.817683 4.983141 41 H 8.298888 5.180634 2.589078 4.749571 5.408201 42 H 5.648164 2.990748 5.848345 4.863895 2.123798 43 H 2.442509 6.799896 11.062931 6.058439 6.586804 44 H 7.925269 5.990194 6.566779 4.655633 3.121579 45 H 4.421378 8.664814 12.603437 6.928579 7.922153 46 H 4.892389 7.452194 10.082002 3.978131 6.234171 47 H 6.760358 10.823910 14.448643 8.405953 9.670299 48 H 7.097905 9.901163 12.328085 6.218773 8.363276 6 7 8 9 10 6 N 0.000000 7 N 5.203954 0.000000 8 N 7.028506 2.251491 0.000000 9 N 7.589586 10.927054 13.014393 0.000000 10 C 3.206153 2.955339 4.401936 10.344151 0.000000 11 C 2.479790 4.452507 5.824840 10.010164 1.553489 12 C 3.578278 2.420356 3.594054 10.432295 1.543457 13 C 4.636127 3.281044 4.147209 11.760326 1.526419 14 C 2.980710 5.377088 6.881298 10.012104 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074049 4.245516 12.877031 2.557949 17 C 5.434136 3.598495 4.517692 12.113566 2.540576 18 C 1.375802 6.064805 7.816795 6.845028 4.389793 19 C 6.826849 4.960206 4.705553 14.159874 3.846171 20 C 6.768928 4.565594 4.953593 13.457471 3.829727 21 C 6.083346 2.197314 1.321087 12.483868 3.520766 22 C 2.309349 6.452571 7.902798 7.752271 4.739253 23 C 7.345165 5.140500 5.021263 14.397329 4.310281 24 C 2.448499 6.838580 8.750986 5.378753 5.505861 25 C 6.509552 1.320303 1.352110 12.077390 4.057655 26 C 3.734541 7.966551 9.785661 4.820136 6.773424 27 C 2.820550 6.749150 8.844229 4.820512 5.594579 28 C 4.865295 8.865959 10.773589 3.501916 7.877827 29 C 4.202003 7.785694 9.922999 3.501749 6.886160 30 C 5.056046 8.788480 10.840430 2.586257 7.930800 31 C 6.448515 9.941902 12.019457 1.159565 9.250581 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018001 2.715249 4.196057 9.464818 2.150606 34 H 3.977840 3.295395 3.911182 11.034087 2.194111 35 H 2.727894 5.317447 7.084588 9.207606 2.809715 36 H 4.013345 5.451994 6.765720 10.959743 2.750785 37 H 3.219170 6.383882 7.831070 10.051013 3.485418 38 H 3.790120 2.022814 4.123746 9.716757 1.926986 39 H 5.191693 3.547344 4.890993 11.394908 2.708208 40 H 7.568735 5.763572 5.187620 15.010919 4.704396 41 H 7.498576 5.172828 5.592593 13.845862 4.699421 42 H 6.386841 3.221634 2.148615 13.041053 3.915776 43 H 3.348707 7.281855 8.626947 7.722482 5.747009 44 H 7.239605 2.096557 2.144263 12.325247 4.891237 45 H 4.094907 8.304121 9.957361 5.620079 7.044871 46 H 2.438929 6.065580 8.218454 5.636988 4.838873 47 H 5.828510 9.780643 11.619460 3.483766 8.844227 48 H 4.828559 7.985313 10.187749 3.483556 7.229822 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538415 3.649100 1.392205 3.573094 4.871402 18 C 3.659982 4.400710 5.861057 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432142 5.994421 5.376859 22 C 3.901949 4.473673 6.137169 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544273 6.993919 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641918 8.275843 6.581889 4.716048 27 C 5.193692 5.855509 7.017851 5.293067 4.109099 28 C 7.334743 7.787295 9.377829 7.640355 5.960095 29 C 6.552062 7.126026 8.283785 6.557422 5.490806 30 C 7.512326 8.003224 9.385705 7.633650 6.287951 31 C 8.884028 9.332742 10.683535 8.931519 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718251 3.897208 2.125164 3.560890 4.885708 40 H 5.153940 5.039862 3.415770 5.640876 6.466006 41 H 5.587627 5.716930 3.413998 5.323682 6.974750 42 H 4.944646 2.859099 3.758271 6.230447 5.516781 43 H 4.933408 5.329759 7.130530 5.814566 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334654 6.773650 8.533655 6.910536 4.843371 46 H 4.539810 5.299943 6.186293 4.506461 3.702072 47 H 8.272115 8.666223 10.353246 8.623409 6.853539 48 H 7.012047 7.590566 8.540704 6.864719 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182219 6.836629 4.138276 4.804069 22 C 6.631724 7.218613 1.368576 7.985684 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715246 1.466499 9.231319 9.083541 25 C 4.525751 4.135587 7.347429 5.119585 4.766205 26 C 9.090097 9.062554 2.502870 10.451018 10.430052 27 C 8.091882 7.500321 2.474429 9.379235 8.864551 28 C 10.282361 10.051921 3.768525 11.633219 11.429333 29 C 9.407742 8.663016 3.750569 10.676541 10.014239 30 C 10.429465 9.877694 4.258803 11.740389 11.245476 31 C 11.772341 11.092326 5.685475 13.067215 12.447935 32 H 2.762487 3.830825 4.305384 3.980707 4.797048 33 H 4.117811 4.453458 3.631028 5.440120 5.704010 34 H 2.948164 4.200767 4.651189 4.234478 5.202720 35 H 4.557806 3.782428 4.045015 5.573037 4.940563 36 H 3.381296 2.936641 5.318385 4.156243 3.786663 37 H 4.560108 4.568724 4.300796 5.513610 5.517177 38 H 3.949307 2.842514 4.895521 4.994759 4.151074 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353267 4.695445 7.065882 4.017493 5.210524 43 H 7.544071 8.250246 2.210291 8.889713 9.512424 44 H 5.393286 4.648547 8.085356 5.858485 5.160749 45 H 9.206280 9.448615 2.733142 10.574190 10.794254 46 H 7.338338 6.552761 2.660253 8.577061 7.901320 47 H 11.206773 11.074436 4.640916 12.568377 12.452180 48 H 9.750349 8.750784 4.615147 10.960722 10.063747 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761445 8.801035 0.000000 24 C 7.896403 2.531834 9.738134 0.000000 25 C 2.087146 7.657194 5.202295 8.122604 0.000000 26 C 8.912049 3.017880 11.033329 1.399100 9.211213 27 C 8.141506 3.764934 9.692192 1.398722 8.031962 28 C 9.995378 4.397609 12.129749 2.417550 10.092103 29 C 9.312501 4.943824 10.918376 2.418300 9.024071 30 C 10.181121 5.202204 12.082112 2.792497 10.010484 31 C 11.436392 6.605427 13.347028 4.219188 11.123803 32 H 4.767352 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780977 6.088320 4.662057 3.880037 34 H 2.642336 4.406320 5.187478 5.937523 4.126717 35 H 6.316093 4.846449 5.701641 4.826104 6.494157 36 H 5.972467 5.788610 4.296702 6.344173 6.424796 37 H 6.863822 4.692746 5.909591 5.329499 7.510078 38 H 3.744420 5.590425 5.040340 5.599563 3.221469 39 H 4.668067 7.182955 3.362987 7.318940 4.213309 40 H 4.589982 8.502924 2.156410 9.959657 5.817698 41 H 5.635154 9.353994 2.137022 9.740790 5.274019 42 H 1.077115 6.822368 4.895898 8.238486 3.143558 43 H 7.510346 1.076282 9.768394 2.937898 8.441037 44 H 3.128021 8.504409 5.727345 8.732614 1.077061 45 H 9.000547 2.719318 11.276715 2.156614 9.517939 46 H 7.565210 4.027254 8.792131 2.139464 7.353715 47 H 10.826343 5.055485 13.115517 3.397027 10.980791 48 H 9.686297 5.882192 11.069596 3.398077 9.185506 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702887 5.016054 6.812681 6.247262 7.051862 34 H 6.926198 6.456180 8.163871 7.768182 8.539978 35 H 6.178237 4.575603 7.103726 5.757289 6.927358 36 H 7.653996 6.268858 8.694864 7.498364 8.630578 37 H 6.517112 5.458918 7.590486 6.699541 7.673559 38 H 6.893229 5.304875 7.759301 6.383242 7.540509 39 H 8.694846 6.926431 9.576411 7.997101 9.269959 40 H 11.122612 10.213012 12.353200 11.537614 12.547789 41 H 11.112820 9.388758 12.037315 10.458725 11.743644 42 H 9.189163 8.637602 10.351370 9.863681 10.662766 43 H 2.908290 4.307747 4.241278 5.305488 5.281415 44 H 9.824028 8.502526 10.603588 9.386965 10.406288 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370126 3.318767 0.000000 34 H 9.909968 2.561310 1.772637 0.000000 35 H 8.162807 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719848 4.512908 1.770738 37 H 8.970887 2.478189 4.894800 4.821658 1.768292 38 H 8.713365 4.021779 2.544921 3.482242 3.454397 39 H 10.416460 4.278497 4.487972 4.651810 3.448743 40 H 13.901054 4.516154 6.118425 4.701617 6.456065 41 H 12.881615 5.766060 6.551630 6.204166 5.486911 42 H 11.964015 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596263 5.166212 5.904581 44 H 11.432354 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834523 5.858998 6.894119 6.664565 46 H 4.584599 5.546141 4.578364 5.999171 3.685740 47 H 2.667720 8.937571 7.673782 8.976745 8.131232 48 H 2.667347 8.015248 6.766805 8.330689 5.952922 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061704 4.609043 2.381089 0.000000 40 H 4.977732 6.181758 5.966490 4.938706 0.000000 41 H 4.436611 6.201638 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337553 4.233849 43 H 6.830304 5.665771 6.565510 8.234414 9.341153 44 H 7.102118 8.264602 3.738352 4.569105 6.585326 45 H 7.989534 6.769633 7.381974 9.192505 11.158739 46 H 5.410884 4.803187 4.449719 5.924752 9.460687 47 H 9.690124 8.521476 8.767002 10.624906 13.251731 48 H 7.718274 7.075740 6.508731 7.981324 11.877486 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392872 7.468864 0.000000 44 H 5.468300 4.156283 9.291930 0.000000 45 H 11.550391 9.158385 2.244358 10.207864 0.000000 46 H 8.378429 8.120498 4.776498 7.796913 4.282069 47 H 13.082083 11.137510 4.688859 11.499861 2.448300 48 H 10.402225 10.322500 6.323703 9.440386 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900743 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066439842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668277819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2388 762. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 2 cycles NFock= 2 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000539 -0.000003279 -0.000001999 2 9 0.000000404 -0.000003348 -0.000000809 3 9 0.000000101 0.000000005 -0.000000524 4 8 -0.000000247 0.000001392 0.000000646 5 7 -0.000000338 -0.000001746 0.000002793 6 7 0.000000257 0.000000095 -0.000001231 7 7 -0.000000937 -0.000000148 0.000004027 8 7 -0.000000958 -0.000002035 0.000004936 9 7 -0.000000408 0.000004817 0.000000376 10 6 0.000000025 -0.000000296 0.000000029 11 6 0.000000487 -0.000000612 -0.000001780 12 6 -0.000000164 -0.000001816 0.000001348 13 6 0.000000049 -0.000000202 -0.000000181 14 6 0.000000606 0.000001025 -0.000003084 15 6 0.000000529 -0.000001008 -0.000001843 16 6 0.000000280 -0.000001725 -0.000000539 17 6 -0.000000136 0.000001402 0.000000164 18 6 0.000000339 -0.000000609 -0.000001560 19 6 0.000000228 -0.000001719 -0.000000673 20 6 -0.000000075 0.000001509 0.000000030 21 6 -0.000000653 -0.000002905 0.000003702 22 6 0.000000590 -0.000002472 -0.000001685 23 6 0.000000089 -0.000000050 -0.000000445 24 6 0.000000134 0.000000489 -0.000000974 25 6 -0.000001070 -0.000000643 0.000005251 26 6 0.000000186 -0.000000183 -0.000001068 27 6 -0.000000060 0.000002301 -0.000000505 28 6 0.000000093 0.000000911 -0.000000622 29 6 -0.000000259 0.000003430 -0.000000267 30 6 -0.000000144 0.000002727 -0.000000228 31 6 -0.000000177 0.000003925 0.000000024 32 1 0.000000636 -0.000001810 -0.000002389 33 1 -0.000000274 -0.000001630 0.000001650 34 1 0.000000036 -0.000003161 0.000000794 35 1 0.000000409 0.000002194 -0.000002587 36 1 0.000000600 0.000001330 -0.000003189 37 1 0.000000909 0.000000723 -0.000004428 38 1 -0.000000503 0.000001420 0.000001899 39 1 -0.000000288 0.000002602 0.000000483 40 1 0.000000409 -0.000002926 -0.000001003 41 1 -0.000000240 0.000002762 0.000000247 42 1 -0.000000420 -0.000004242 0.000003160 43 1 0.000000630 -0.000003412 -0.000001631 44 1 -0.000001376 0.000000418 0.000006232 45 1 0.000000403 -0.000001597 -0.000001331 46 1 -0.000000047 0.000002859 -0.000000547 47 1 0.000000136 0.000000376 -0.000000721 48 1 -0.000000330 0.000004864 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000032 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 98 Trust test= 0.00D+00 RLast= 9.84D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.00215 0.00332 0.00345 0.00626 Eigenvalues --- 0.00829 0.00996 0.01294 0.01490 0.01611 Eigenvalues --- 0.01718 0.01875 0.01954 0.02121 0.02125 Eigenvalues --- 0.02181 0.02190 0.02210 0.02230 0.02236 Eigenvalues --- 0.02243 0.02246 0.02257 0.02285 0.02300 Eigenvalues --- 0.02310 0.02316 0.02321 0.02335 0.02510 Eigenvalues --- 0.02545 0.02634 0.03184 0.03303 0.04050 Eigenvalues --- 0.04946 0.05184 0.05202 0.05458 0.05640 Eigenvalues --- 0.05673 0.05749 0.06030 0.06461 0.06574 Eigenvalues --- 0.07575 0.08287 0.08625 0.09379 0.12419 Eigenvalues --- 0.14777 0.15170 0.15559 0.15945 0.15989 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16032 0.16065 0.16092 0.16525 0.17249 Eigenvalues --- 0.18176 0.20091 0.20788 0.21926 0.22181 Eigenvalues --- 0.22820 0.22885 0.23102 0.24049 0.24102 Eigenvalues --- 0.24273 0.24614 0.24778 0.24982 0.25082 Eigenvalues --- 0.25263 0.25890 0.26856 0.27117 0.27963 Eigenvalues --- 0.28719 0.29432 0.29910 0.30577 0.32272 Eigenvalues --- 0.33317 0.33493 0.34234 0.34677 0.34977 Eigenvalues --- 0.35018 0.35067 0.35411 0.35505 0.35810 Eigenvalues --- 0.35936 0.35949 0.35983 0.36030 0.36069 Eigenvalues --- 0.36150 0.36339 0.36498 0.36573 0.36866 Eigenvalues --- 0.37658 0.41453 0.42390 0.42739 0.43076 Eigenvalues --- 0.43572 0.45001 0.45653 0.46435 0.46934 Eigenvalues --- 0.47174 0.47457 0.47985 0.48218 0.48413 Eigenvalues --- 0.48625 0.49638 0.50168 0.51742 0.52919 Eigenvalues --- 0.53628 0.53794 0.55987 0.57370 0.61706 Eigenvalues --- 0.65479 0.66560 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.48536660D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.65467373D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.88953 0.00000 0.00000 0.00001 0.00001 -2.88952 D6 -0.81257 -0.00000 0.00000 0.00001 0.00001 -0.81256 D7 1.30987 -0.00000 0.00000 0.00001 0.00001 1.30988 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00001 -0.00001 -1.01145 D11 1.06432 0.00000 0.00000 -0.00001 -0.00001 1.06432 D12 3.13147 -0.00000 0.00000 -0.00001 -0.00001 3.13146 D13 1.97096 -0.00000 0.00000 -0.00001 -0.00001 1.97095 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00001 -0.00001 -0.16933 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00001 -0.00001 -3.13919 D24 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00001 -0.00001 -0.92528 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00001 -0.00001 -3.00428 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98643 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83165 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00001 -0.00001 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83357 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00001 -0.00001 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00001 -0.00001 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00001 -0.00001 -1.95813 D52 -0.93770 -0.00000 0.00000 -0.00001 -0.00001 -0.93771 D53 2.20358 -0.00000 0.00000 -0.00001 -0.00001 2.20357 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 -0.00000 0.00000 -0.00003 -0.00003 1.84480 D64 -1.29074 -0.00000 0.00000 -0.00002 -0.00002 -1.29076 D65 -2.27492 -0.00000 0.00000 -0.00003 -0.00003 -2.27495 D66 0.87270 -0.00000 0.00000 -0.00002 -0.00002 0.87268 D67 -0.18638 -0.00000 0.00000 -0.00003 -0.00003 -0.18641 D68 2.96124 -0.00000 0.00000 -0.00002 -0.00002 2.96122 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13990 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07003 -0.00000 0.00000 -0.00008 -0.00008 -3.07011 D90 0.07127 -0.00000 0.00000 -0.00008 -0.00008 0.07119 D91 0.07356 -0.00000 0.00000 -0.00009 -0.00009 0.07347 D92 -3.06833 -0.00000 0.00000 -0.00009 -0.00009 -3.06842 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000430 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.869720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564405 2.599770 2 9 0 -3.557545 -0.955235 1.729957 3 9 0 -6.923249 -0.957185 -1.512662 4 8 0 -0.782800 0.323045 -1.210270 5 7 0 -2.190496 1.985937 0.815569 6 7 0 1.565195 -1.041337 0.233697 7 7 0 -1.982655 2.729262 -0.292278 8 7 0 -3.806329 3.454616 0.811029 9 7 0 8.667031 0.760974 -1.745563 10 6 0 -1.503981 -0.181559 -0.113324 11 6 0 -0.863014 -1.542972 0.272740 12 6 0 -1.380933 0.814003 1.059696 13 6 0 -2.968599 -0.394077 -0.487068 14 6 0 -0.774495 -2.470689 -0.935660 15 6 0 0.493441 -1.360953 0.887036 16 6 0 -3.929607 -0.773122 0.442998 17 6 0 -3.407209 -0.213314 -1.795953 18 6 0 2.658353 -0.932569 1.061951 19 6 0 -5.260546 -0.969060 0.133858 20 6 0 -4.733949 -0.399422 -2.159455 21 6 0 -3.286309 2.421601 1.449566 22 6 0 2.399022 -1.179736 2.382806 23 6 0 -5.637141 -0.774502 -1.182870 24 6 0 3.955759 -0.572923 0.480562 25 6 0 -2.976707 3.597030 -0.247105 26 6 0 5.120952 -0.528626 1.253766 27 6 0 4.037013 -0.265547 -0.881546 28 6 0 6.333018 -0.185227 0.687646 29 6 0 5.244381 0.078472 -1.459364 30 6 0 6.401092 0.120812 -0.675780 31 6 0 7.651111 0.474144 -1.265744 32 1 0 -1.516344 -1.984674 1.025782 33 1 0 -0.338605 1.115788 1.145205 34 1 0 -1.705216 0.377024 1.998930 35 1 0 -0.101484 -2.047646 -1.677040 36 1 0 -1.756163 -2.607063 -1.386177 37 1 0 -0.393816 -3.444363 -0.632732 38 1 0 -1.026786 1.259170 -1.300699 39 1 0 -2.679455 0.074572 -2.539648 40 1 0 -5.971756 -1.258756 0.891651 41 1 0 -5.066919 -0.258320 -3.176678 42 1 0 -3.653753 1.967944 2.354749 43 1 0 3.073731 -1.158460 3.221077 44 1 0 -3.098710 4.356371 -1.001145 45 1 0 5.086011 -0.768669 2.306815 46 1 0 3.137275 -0.299882 -1.477202 47 1 0 7.227822 -0.154669 1.292019 48 1 0 5.298253 0.315015 -2.512130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433312 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518658 4.240064 6.279773 0.000000 5 N 4.941202 3.369781 6.039998 2.975036 0.000000 6 N 2.557699 5.337478 8.666634 3.075656 4.858825 7 N 5.852260 4.488344 6.284004 2.841169 1.350205 8 N 7.008589 4.511442 5.880367 4.799387 2.183564 9 N 9.328495 12.824385 15.686401 9.475105 11.222559 10 C 3.786654 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119200 6.344861 2.384906 3.809209 12 C 3.543376 2.883937 6.361714 2.398238 1.445138 13 C 4.970085 2.361557 4.124099 2.411432 2.822547 14 C 3.954072 4.140951 6.358522 2.807211 4.993334 15 C 1.743272 4.157596 7.805695 2.977135 4.290723 16 C 5.210156 1.351983 3.580556 3.719849 3.282640 17 C 6.197004 3.606257 3.605016 2.741939 3.624519 18 C 2.533474 6.251730 9.921510 4.310579 5.664780 19 C 6.520910 2.334081 2.340032 4.850405 4.315315 20 C 7.351532 4.101266 2.349995 4.127286 4.583651 21 C 5.785883 3.399295 5.780858 4.212626 1.338865 22 C 1.710317 5.996440 10.105886 5.029168 5.791494 23 C 7.462296 3.583567 1.340227 4.976946 4.846973 24 C 3.971408 7.626066 11.066771 5.110344 6.666067 25 C 6.972011 4.996926 6.157736 4.057079 2.083992 26 C 4.692395 8.702015 12.365257 6.453767 7.744180 27 C 4.963134 8.060578 11.000183 4.866733 6.836026 28 C 6.063432 9.975097 13.459788 7.382092 8.796625 29 C 6.277314 9.418822 12.211743 6.037282 8.005695 30 C 6.748424 10.301450 13.394048 7.206585 8.917298 31 C 8.171209 11.689795 14.646558 8.435447 10.172248 32 H 2.788453 2.392093 6.060863 3.295995 4.032918 33 H 3.236835 3.872033 7.397230 2.524681 2.072516 34 H 3.184665 2.297473 6.429562 3.339570 2.055345 35 H 4.386805 4.974469 6.910327 2.510427 5.181396 36 H 4.820714 3.960278 5.425577 3.092558 5.111945 37 H 3.909489 4.667679 7.042289 3.831217 5.900322 38 H 5.131425 4.526942 6.302813 0.971615 2.522103 39 H 6.390498 4.478958 4.486537 2.329439 3.892284 40 H 6.938938 2.573577 2.603268 5.817683 4.983146 41 H 8.298884 5.180633 2.589078 4.749571 5.408191 42 H 5.648149 2.990752 5.848321 4.863889 2.123798 43 H 2.442508 6.799894 11.062930 6.058426 6.586790 44 H 7.925240 5.990209 6.566783 4.655630 3.121579 45 H 4.421376 8.664792 12.603423 6.928540 7.922072 46 H 4.892395 7.452245 10.082036 3.978225 6.234334 47 H 6.760355 10.823901 14.448636 8.405934 9.670260 48 H 7.097908 9.901211 12.328120 6.218851 8.363428 6 7 8 9 10 6 N 0.000000 7 N 5.203971 0.000000 8 N 7.028526 2.251491 0.000000 9 N 7.589590 10.927123 13.014476 0.000000 10 C 3.206164 2.955340 4.401932 10.344180 0.000000 11 C 2.479791 4.452508 5.824839 10.010169 1.553489 12 C 3.578299 2.420356 3.594054 10.432347 1.543457 13 C 4.636134 3.281048 4.147202 11.760351 1.526419 14 C 2.980703 5.377089 6.881292 10.012093 2.539390 15 C 1.295246 4.924601 6.456277 8.845379 2.526140 16 C 5.505324 4.074058 4.245517 12.877055 2.557949 17 C 5.434142 3.598492 4.517672 12.113589 2.540575 18 C 1.375802 6.064809 7.816808 6.845030 4.389797 19 C 6.826854 4.960216 4.705551 14.159895 3.846171 20 C 6.768933 4.565593 4.953571 13.457492 3.829727 21 C 6.083368 2.197314 1.321087 12.483945 3.520761 22 C 2.309348 6.452552 7.902790 7.752272 4.739246 23 C 7.345169 5.140505 5.021249 14.397349 4.310281 24 C 2.448500 6.838602 8.751017 5.378755 5.505872 25 C 6.509569 1.320303 1.352110 12.077468 4.057654 26 C 3.734545 7.966513 9.785632 4.820136 6.773414 27 C 2.820550 6.749261 8.844345 4.820513 5.594625 28 C 4.865299 8.865941 10.773581 3.501916 7.877825 29 C 4.202004 7.785810 9.923124 3.501750 6.886206 30 C 5.056049 8.788532 10.840493 2.586257 7.930824 31 C 6.448518 9.941964 12.019532 1.159565 9.250607 32 H 3.318609 4.916902 5.905593 10.905047 2.132824 33 H 3.018027 2.715245 4.196058 9.464878 2.150606 34 H 3.977862 3.295395 3.911184 11.034136 2.194112 35 H 2.727891 5.317445 7.084578 9.207600 2.809713 36 H 4.013341 5.451998 6.765712 10.959736 2.750785 37 H 3.219155 6.383883 7.831066 10.050980 3.485418 38 H 3.790128 2.022812 4.123741 9.716799 1.926987 39 H 5.191700 3.547335 4.890969 11.394932 2.708208 40 H 7.568739 5.763584 5.187624 15.010939 4.704396 41 H 7.498580 5.172823 5.592565 13.845881 4.699420 42 H 6.386865 3.221634 2.148615 13.041129 3.915771 43 H 3.348707 7.281833 8.626937 7.722483 5.747000 44 H 7.239620 2.096558 2.144263 12.325327 4.891237 45 H 4.094913 8.304026 9.957270 5.620078 7.044840 46 H 2.438927 6.065760 8.218631 5.636988 4.838949 47 H 5.828513 9.780590 11.619414 3.483766 8.844213 48 H 4.828558 7.985484 10.187929 3.483557 7.229886 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524404 0.000000 14 C 1.526017 3.890811 3.054119 0.000000 15 C 1.500153 2.876373 3.848211 2.482216 0.000000 16 C 3.166330 3.065130 1.390048 3.838901 4.483979 17 C 3.538419 3.649096 1.392205 3.573098 4.871404 18 C 3.659983 4.400722 5.861060 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850094 5.816289 20 C 4.712475 4.803962 2.431742 4.633044 6.126276 21 C 4.793236 2.523258 3.432132 5.994415 5.376864 22 C 3.901948 4.473664 6.137165 4.769695 2.429281 23 C 5.049915 5.066336 2.783879 5.155918 6.497113 24 C 4.919833 5.544298 6.993928 5.289849 3.574054 25 C 5.581896 3.464025 3.998323 6.491615 6.157094 26 C 6.148103 6.641899 8.275835 6.581907 4.716050 27 C 5.193694 5.855594 7.017886 5.293032 4.109099 28 C 7.334746 7.787292 9.377828 7.640367 5.960097 29 C 6.552064 7.126110 8.283822 6.557389 5.490808 30 C 7.512330 8.003267 9.385725 7.633640 6.287953 31 C 8.884032 9.332791 10.683557 8.931508 7.696382 32 H 1.090418 2.802156 2.632064 2.152628 2.108913 33 H 2.846964 1.088501 3.443962 4.169271 2.625490 34 H 2.715772 1.085482 2.893254 4.193749 3.015123 35 H 2.153199 4.161219 3.517197 1.086993 2.720288 36 H 2.163796 4.222178 2.678751 1.088685 3.432347 37 H 2.157618 4.687471 3.994367 1.088450 2.727180 38 H 3.217846 2.427974 2.676913 3.756162 3.736619 39 H 3.718257 3.897203 2.125164 3.560899 4.885710 40 H 5.153938 5.039864 3.415770 5.640866 6.466006 41 H 5.587632 5.716925 3.413997 5.323686 6.974752 42 H 4.944645 2.859100 3.758257 6.230440 5.516788 43 H 4.933407 5.329747 7.130524 5.814572 3.485204 44 H 6.436099 4.443669 4.779954 7.212143 7.011175 45 H 6.334659 6.773590 8.533630 6.910575 4.843374 46 H 4.539811 5.300074 6.186351 4.506397 3.702074 47 H 8.272118 8.666196 10.353235 8.623432 6.853541 48 H 7.012049 7.590681 8.540757 6.864668 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618893 6.743589 0.000000 19 C 1.380347 2.780320 7.973183 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410758 4.182199 6.836645 4.138270 4.804046 22 C 6.631722 7.218609 1.368576 7.985683 8.492367 23 C 2.357779 2.379790 8.595315 1.383275 1.382085 24 C 7.887997 7.715253 1.466499 9.231327 9.083547 25 C 4.525759 4.135576 7.347435 5.119593 4.766195 26 C 9.090091 9.062546 2.502870 10.451013 10.430046 27 C 8.091914 7.500353 2.474430 9.379263 8.864578 28 C 10.282361 10.051919 3.768526 11.633220 11.429332 29 C 9.407776 8.663050 3.750570 10.676571 10.014269 30 C 10.429483 9.877711 4.258804 11.740405 11.245491 31 C 11.772362 11.092347 5.685476 13.067234 12.447954 32 H 2.762487 3.830832 4.305384 3.980710 4.797056 33 H 4.117812 4.453454 3.631041 5.440121 5.704007 34 H 2.948165 4.200763 4.651204 4.234478 5.202716 35 H 4.557795 3.782424 4.045018 5.573026 4.940557 36 H 3.381284 2.936649 5.318385 4.156232 3.786667 37 H 4.560103 4.568730 4.300790 5.513605 5.517183 38 H 3.949312 2.842517 4.895517 4.994766 4.151078 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859154 8.637951 1.078886 3.402921 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353257 4.695423 7.065903 4.017478 5.210498 43 H 7.544067 8.250241 2.210291 8.889711 9.512420 44 H 5.393296 4.648539 8.085359 5.858496 5.160742 45 H 9.206259 9.448593 2.733143 10.574173 10.794236 46 H 7.338388 6.552813 2.660255 8.577104 7.901363 47 H 11.206763 11.074425 4.640916 12.568369 12.452170 48 H 9.750396 8.750834 4.615148 10.960763 10.063790 21 22 23 24 25 21 C 0.000000 22 C 6.794376 0.000000 23 C 4.761429 8.801033 0.000000 24 C 7.896435 2.531834 9.738141 0.000000 25 C 2.087146 7.657179 5.202294 8.122628 0.000000 26 C 8.912027 3.017877 11.033324 1.399100 9.211174 27 C 8.141615 3.764937 9.692218 1.398722 8.032078 28 C 9.995375 4.397606 12.129748 2.417551 10.092086 29 C 9.312615 4.943827 10.918404 2.418300 9.024196 30 C 10.181181 5.202204 12.082127 2.792498 10.010542 31 C 11.436462 6.605428 13.347046 4.219190 11.123873 32 H 4.767350 4.221318 4.829455 5.677518 5.908327 33 H 3.238324 3.780964 6.088318 4.662087 3.880035 34 H 2.642338 4.406317 5.187475 5.937548 4.126718 35 H 6.316086 4.846457 5.701632 4.826103 6.494150 36 H 5.972457 5.788614 4.296698 6.344170 6.424795 37 H 6.863819 4.692755 5.909591 5.329483 7.510077 38 H 3.744415 5.590405 5.040346 5.599572 3.221466 39 H 4.668045 7.182950 3.362987 7.318947 4.213291 40 H 4.589980 8.502924 2.156410 9.959665 5.817709 41 H 5.635128 9.353990 2.137022 9.740795 5.274003 42 H 1.077115 6.822372 4.895875 8.238522 3.143558 43 H 7.510339 1.076282 9.768392 2.937898 8.441017 44 H 3.128021 8.504390 5.727348 8.732636 1.077061 45 H 9.000469 2.719313 11.276699 2.156614 9.517839 46 H 7.565373 4.027259 8.792171 2.139464 7.353900 47 H 10.826308 5.055481 13.115508 3.397027 10.980736 48 H 9.686456 5.882195 11.069635 3.398078 9.185691 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421635 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447013 2.446711 1.426692 32 H 6.798952 6.118257 8.060076 7.492658 8.367447 33 H 5.702863 5.016158 6.812676 6.247362 7.051913 34 H 6.926186 6.456255 8.163872 7.768258 8.540020 35 H 6.178259 4.575570 7.103742 5.757259 6.927353 36 H 7.654013 6.268830 8.694877 7.498338 8.630572 37 H 6.517136 5.458848 7.590498 6.699474 7.673532 38 H 6.893199 5.304951 7.759285 6.383318 7.540540 39 H 8.694837 6.926465 9.576408 7.997138 9.269977 40 H 11.122608 10.213038 12.353200 11.537642 12.547805 41 H 11.112813 9.388783 12.037313 10.458752 11.743658 42 H 9.189149 8.637706 10.351375 9.863790 10.662828 43 H 2.908284 4.307751 4.241274 5.305492 5.281416 44 H 9.823984 8.502645 10.603566 9.387095 10.406346 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383117 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862375 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370182 3.318764 0.000000 34 H 9.910015 2.561310 1.772637 0.000000 35 H 8.162801 3.051400 4.246011 4.686548 0.000000 36 H 9.899755 2.502484 4.719850 4.512906 1.770738 37 H 8.970856 2.478190 4.894802 4.821661 1.768292 38 H 8.713402 4.021779 2.544916 3.482241 3.454396 39 H 10.416482 4.278506 4.487967 4.651807 3.448744 40 H 13.901072 4.516154 6.118426 4.701618 6.456053 41 H 12.881633 5.766069 6.551625 6.204161 5.486907 42 H 11.964086 4.685921 3.630340 2.540556 6.708122 43 H 6.614330 5.154681 4.596247 5.166207 5.904590 44 H 11.432425 6.842600 4.767219 5.174696 7.102931 45 H 4.570285 6.834530 5.858922 6.894068 6.664607 46 H 4.584599 5.546135 4.578524 5.999284 3.685671 47 H 2.667720 8.937574 7.673749 8.976725 8.131260 48 H 2.667347 8.015243 6.766942 8.330791 5.952873 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935360 4.792709 0.000000 39 H 3.061720 4.609054 2.381089 0.000000 40 H 4.977716 6.181750 5.966497 4.938706 0.000000 41 H 4.436620 6.201647 4.705821 2.493312 4.286128 42 H 6.206937 6.988941 4.556931 5.337531 4.233838 43 H 6.830308 5.665781 6.565488 8.234407 9.341152 44 H 7.102120 8.264601 3.738349 4.569088 6.585342 45 H 7.989570 6.769696 7.381908 9.192482 11.158723 46 H 5.410832 4.803071 4.449854 5.924809 9.460727 47 H 9.690147 8.521509 8.766965 10.624893 13.251723 48 H 7.718231 7.075642 6.508848 7.981378 11.877524 41 42 43 44 45 41 H 0.000000 42 H 6.127803 0.000000 43 H 10.392867 7.468866 0.000000 44 H 5.468287 4.156283 9.291908 0.000000 45 H 11.550374 9.158319 2.244344 10.207756 0.000000 46 H 8.378469 8.120649 4.776506 7.797104 4.282069 47 H 13.082073 11.137484 4.688852 11.499797 2.448298 48 H 10.402265 10.322649 6.323708 9.440583 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473661 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900756 0.0620327 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4058577748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3660415662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2414. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2796 2466. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000682 -0.000003327 -0.000002060 2 9 0.000000391 -0.000003317 -0.000000902 3 9 0.000000235 0.000000017 -0.000000460 4 8 -0.000000102 0.000001320 0.000000617 5 7 -0.000000712 -0.000001938 0.000002807 6 7 0.000000372 0.000000114 -0.000001573 7 7 -0.000000544 -0.000000170 0.000003997 8 7 -0.000000940 -0.000002339 0.000005116 9 7 -0.000000314 0.000004830 0.000000281 10 6 0.000000149 -0.000000186 -0.000000051 11 6 0.000000377 -0.000000632 -0.000001834 12 6 -0.000000225 -0.000001651 0.000001380 13 6 -0.000000042 -0.000000230 -0.000000058 14 6 0.000000603 0.000000898 -0.000003168 15 6 0.000000390 -0.000000959 -0.000001582 16 6 0.000000041 -0.000001814 -0.000000463 17 6 -0.000000156 0.000001364 0.000000076 18 6 0.000000080 -0.000000776 -0.000001295 19 6 0.000000547 -0.000001657 -0.000000565 20 6 -0.000000138 0.000001478 0.000000043 21 6 -0.000000506 -0.000002651 0.000003906 22 6 0.000000611 -0.000002406 -0.000001512 23 6 -0.000000095 -0.000000049 -0.000000589 24 6 0.000000376 0.000000536 -0.000000914 25 6 -0.000001332 -0.000000501 0.000005209 26 6 0.000000323 -0.000000231 -0.000000913 27 6 0.000000024 0.000002434 -0.000000860 28 6 0.000000122 0.000000892 -0.000000681 29 6 -0.000000150 0.000003463 -0.000000189 30 6 -0.000000042 0.000002769 -0.000000432 31 6 -0.000000628 0.000003834 0.000000348 32 1 0.000000587 -0.000001797 -0.000002376 33 1 -0.000000261 -0.000001613 0.000001712 34 1 0.000000049 -0.000003192 0.000000709 35 1 0.000000431 0.000002215 -0.000002603 36 1 0.000000644 0.000001355 -0.000003149 37 1 0.000000891 0.000000753 -0.000004414 38 1 -0.000000602 0.000001394 0.000001916 39 1 -0.000000266 0.000002617 0.000000494 40 1 0.000000379 -0.000002915 -0.000001027 41 1 -0.000000239 0.000002759 0.000000211 42 1 -0.000000334 -0.000004182 0.000002951 43 1 0.000000608 -0.000003426 -0.000001748 44 1 -0.000001336 0.000000423 0.000006162 45 1 0.000000376 -0.000001607 -0.000001373 46 1 -0.000000081 0.000002874 -0.000000526 47 1 0.000000124 0.000000343 -0.000000711 48 1 -0.000000369 0.000004883 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006162 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000057 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= -3.91D-11 DEPred=-1.87D-11 R= 2.09D+00 Trust test= 2.09D+00 RLast= 1.88D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00251 0.00314 0.00354 0.00640 Eigenvalues --- 0.00828 0.00995 0.01300 0.01495 0.01611 Eigenvalues --- 0.01703 0.01874 0.01954 0.02122 0.02125 Eigenvalues --- 0.02181 0.02190 0.02213 0.02229 0.02236 Eigenvalues --- 0.02242 0.02246 0.02257 0.02286 0.02303 Eigenvalues --- 0.02307 0.02316 0.02321 0.02335 0.02509 Eigenvalues --- 0.02545 0.02646 0.03177 0.03306 0.04035 Eigenvalues --- 0.04942 0.05163 0.05213 0.05500 0.05662 Eigenvalues --- 0.05676 0.05750 0.06024 0.06466 0.06585 Eigenvalues --- 0.07601 0.08255 0.08641 0.09353 0.12365 Eigenvalues --- 0.14856 0.15345 0.15545 0.15902 0.15988 Eigenvalues --- 0.15999 0.16001 0.16005 0.16008 0.16011 Eigenvalues --- 0.16024 0.16066 0.16091 0.16489 0.17261 Eigenvalues --- 0.18154 0.20108 0.20764 0.21913 0.22195 Eigenvalues --- 0.22777 0.22847 0.23138 0.23932 0.24072 Eigenvalues --- 0.24260 0.24635 0.24798 0.24980 0.25078 Eigenvalues --- 0.25260 0.25902 0.26416 0.27070 0.27858 Eigenvalues --- 0.28702 0.29409 0.29865 0.30436 0.32159 Eigenvalues --- 0.33242 0.33510 0.34219 0.34685 0.34972 Eigenvalues --- 0.35015 0.35068 0.35415 0.35491 0.35765 Eigenvalues --- 0.35934 0.35949 0.35983 0.36033 0.36067 Eigenvalues --- 0.36140 0.36337 0.36502 0.36585 0.36795 Eigenvalues --- 0.37534 0.41530 0.42416 0.42697 0.43082 Eigenvalues --- 0.43561 0.45176 0.45568 0.46315 0.46962 Eigenvalues --- 0.47193 0.47424 0.47955 0.48202 0.48412 Eigenvalues --- 0.48623 0.49613 0.50106 0.51489 0.52878 Eigenvalues --- 0.53564 0.53814 0.56009 0.57429 0.61811 Eigenvalues --- 0.65535 0.66965 1.28375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.65979641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45818 0.54182 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95337 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 0.00000 -0.00000 -0.00000 -0.00000 2.07362 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 -0.00000 0.00000 0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13051 D3 -0.00498 0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 0.00000 -0.00000 0.00000 -0.00000 3.13792 D5 -2.88952 -0.00000 -0.00000 -0.00000 -0.00001 -2.88953 D6 -0.81256 -0.00000 -0.00000 -0.00000 -0.00001 -0.81257 D7 1.30988 0.00000 -0.00000 -0.00000 -0.00001 1.30987 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01145 -0.00000 0.00000 0.00000 0.00001 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00001 1.06432 D12 3.13146 -0.00000 0.00000 0.00000 0.00001 3.13147 D13 1.97095 0.00000 0.00001 0.00001 0.00001 1.97096 D14 -2.23647 0.00000 0.00001 0.00001 0.00001 -2.23646 D15 -0.16933 0.00000 0.00001 0.00001 0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 -0.00000 0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 -0.00000 -0.00000 -0.00001 0.13198 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92528 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00428 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98643 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83165 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83357 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 0.00000 0.00000 -3.04001 D49 0.10127 0.00000 0.00000 0.00000 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95813 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93771 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20357 0.00000 0.00000 0.00000 0.00001 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84480 0.00000 0.00001 0.00000 0.00002 1.84482 D64 -1.29076 0.00000 0.00001 0.00000 0.00001 -1.29074 D65 -2.27495 0.00000 0.00001 0.00000 0.00002 -2.27493 D66 0.87268 0.00000 0.00001 0.00000 0.00002 0.87270 D67 -0.18641 0.00000 0.00001 0.00000 0.00002 -0.18639 D68 2.96122 0.00000 0.00001 0.00000 0.00002 2.96124 D69 0.00562 0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07011 0.00000 0.00004 -0.00000 0.00004 -3.07007 D90 0.07119 0.00000 0.00005 -0.00000 0.00004 0.07123 D91 0.07347 0.00000 0.00005 -0.00000 0.00005 0.07352 D92 -3.06842 0.00000 0.00005 -0.00000 0.00005 -3.06837 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00001 -0.00000 0.00001 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13391 -0.00000 0.00001 -0.00000 0.00000 -3.13391 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13458 D112 -0.00411 0.00000 -0.00000 0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.379977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564428 2.599773 2 9 0 -3.557542 -0.955208 1.729965 3 9 0 -6.923254 -0.957182 -1.512646 4 8 0 -0.782798 0.323024 -1.210283 5 7 0 -2.190480 1.985940 0.815547 6 7 0 1.565190 -1.041341 0.233702 7 7 0 -1.982646 2.729252 -0.292309 8 7 0 -3.806301 3.454632 0.811011 9 7 0 8.667013 0.761021 -1.745553 10 6 0 -1.503979 -0.181567 -0.113330 11 6 0 -0.863018 -1.542980 0.272745 12 6 0 -1.380921 0.814004 1.059680 13 6 0 -2.968599 -0.394082 -0.487068 14 6 0 -0.774501 -2.470707 -0.935648 15 6 0 0.493437 -1.360963 0.887041 16 6 0 -3.929607 -0.773110 0.443005 17 6 0 -3.407210 -0.213335 -1.795955 18 6 0 2.658350 -0.932579 1.061956 19 6 0 -5.260547 -0.969043 0.133870 20 6 0 -4.733952 -0.399441 -2.159452 21 6 0 -3.286281 2.421620 1.449553 22 6 0 2.399021 -1.179757 2.382809 23 6 0 -5.637145 -0.774502 -1.182860 24 6 0 3.955753 -0.572924 0.480568 25 6 0 -2.976690 3.597028 -0.247135 26 6 0 5.120957 -0.528680 1.253759 27 6 0 4.036993 -0.265483 -0.881527 28 6 0 6.333020 -0.185269 0.687640 29 6 0 5.244359 0.078549 -1.459343 30 6 0 6.401079 0.120836 -0.675771 31 6 0 7.651096 0.474181 -1.265734 32 1 0 -1.516351 -1.984673 1.025789 33 1 0 -0.338591 1.115785 1.145184 34 1 0 -1.705203 0.377034 1.998919 35 1 0 -0.101484 -2.047674 -1.677029 36 1 0 -1.756168 -2.607078 -1.386168 37 1 0 -0.393830 -3.444381 -0.632711 38 1 0 -1.026785 1.259147 -1.300723 39 1 0 -2.679457 0.074537 -2.539655 40 1 0 -5.971758 -1.258725 0.891668 41 1 0 -5.066923 -0.258352 -3.176676 42 1 0 -3.653718 1.967975 2.354746 43 1 0 3.073732 -1.158484 3.221078 44 1 0 -3.098696 4.356361 -1.001182 45 1 0 5.086025 -0.768778 2.306796 46 1 0 3.137247 -0.299778 -1.477173 47 1 0 7.227832 -0.154753 1.292003 48 1 0 5.298220 0.315144 -2.512098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941220 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075652 4.858810 7 N 5.852282 4.488333 6.283998 2.841169 1.350205 8 N 7.008604 4.511435 5.880381 4.799393 2.183564 9 N 9.328494 12.824368 15.686392 9.475087 11.222514 10 C 3.786664 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344860 2.384906 3.809208 12 C 3.543393 2.883933 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140960 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210159 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533474 6.251725 9.921508 4.310581 5.664771 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351534 4.101266 2.349995 4.127287 4.583657 21 C 5.785896 3.399291 5.780874 4.212632 1.338865 22 C 1.710317 5.996438 10.105886 5.029178 5.791500 23 C 7.462297 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626057 11.066768 5.110339 6.666047 25 C 6.972031 4.996915 6.157736 4.057083 2.083992 26 C 4.692396 8.702014 12.365259 6.453776 7.744189 27 C 4.963133 8.060557 11.000172 4.866704 6.835964 28 C 6.063432 9.975092 13.459789 7.382096 8.796623 29 C 6.277313 9.418800 12.211732 6.037252 8.005629 30 C 6.748423 10.301436 13.394042 7.206572 8.917261 31 C 8.171208 11.689779 14.646551 8.435431 10.172206 32 H 2.788452 2.392096 6.060858 3.295995 4.032918 33 H 3.236858 3.872031 7.397232 2.524681 2.072516 34 H 3.184678 2.297469 6.429563 3.339570 2.055345 35 H 4.386797 4.974478 6.910336 2.510428 5.181398 36 H 4.820708 3.960291 5.425582 3.092552 5.111946 37 H 3.909476 4.667686 7.042289 3.831217 5.900321 38 H 5.131445 4.526938 6.302807 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329439 3.892293 40 H 6.938938 2.573578 2.603267 5.817683 4.983142 41 H 8.298886 5.180634 2.589078 4.749571 5.408199 42 H 5.648156 2.990753 5.848345 4.863895 2.123798 43 H 2.442509 6.799892 11.062929 6.058437 6.586799 44 H 7.925261 5.990198 6.566779 4.655633 3.121579 45 H 4.421376 8.664799 12.603429 6.928562 7.922110 46 H 4.892392 7.452216 10.082020 3.978174 6.234240 47 H 6.760356 10.823901 14.448640 8.405944 9.670273 48 H 7.097907 9.901183 12.328105 6.218808 8.363338 6 7 8 9 10 6 N 0.000000 7 N 5.203960 0.000000 8 N 7.028512 2.251491 0.000000 9 N 7.589588 10.927080 13.014420 0.000000 10 C 3.206156 2.955338 4.401936 10.344162 0.000000 11 C 2.479791 4.452507 5.824841 10.010167 1.553489 12 C 3.578284 2.420356 3.594054 10.432311 1.543457 13 C 4.636130 3.281044 4.147210 11.760336 1.526419 14 C 2.980708 5.377087 6.881299 10.012102 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505320 4.074050 4.245519 12.877040 2.557949 17 C 5.434139 3.598493 4.517690 12.113578 2.540576 18 C 1.375802 6.064807 7.816797 6.845029 4.389794 19 C 6.826850 4.960207 4.705556 14.159883 3.846171 20 C 6.768930 4.565592 4.953591 13.457483 3.829727 21 C 6.083352 2.197314 1.321087 12.483891 3.520766 22 C 2.309349 6.452566 7.902793 7.752271 4.739251 23 C 7.345167 5.140499 5.021263 14.397339 4.310281 24 C 2.448499 6.838588 8.750994 5.378753 5.505865 25 C 6.509558 1.320303 1.352110 12.077418 4.057655 26 C 3.734543 7.966531 9.785639 4.820136 6.773418 27 C 2.820550 6.749198 8.844276 4.820512 5.594599 28 C 4.865297 8.865948 10.773576 3.501916 7.877824 29 C 4.202004 7.785742 9.923048 3.501749 6.886179 30 C 5.056048 8.788499 10.840449 2.586257 7.930809 31 C 6.448516 9.941925 12.019480 1.159565 9.250591 32 H 3.318610 4.916900 5.905595 10.905048 2.132824 33 H 3.018008 2.715249 4.196056 9.464836 2.150607 34 H 3.977845 3.295395 3.911182 11.034101 2.194111 35 H 2.727893 5.317446 7.084588 9.207605 2.809715 36 H 4.013344 5.451994 6.765720 10.959742 2.750784 37 H 3.219167 6.383882 7.831071 10.051004 3.485418 38 H 3.790124 2.022813 4.123746 9.716776 1.926986 39 H 5.191697 3.547340 4.890990 11.394921 2.708208 40 H 7.568736 5.763573 5.187624 15.010927 4.704396 41 H 7.498578 5.172824 5.592590 13.845874 4.699421 42 H 6.386846 3.221634 2.148615 13.041073 3.915777 43 H 3.348707 7.281850 8.626942 7.722481 5.747006 44 H 7.239610 2.096557 2.144263 12.325277 4.891237 45 H 4.094910 8.304076 9.957311 5.620079 7.044855 46 H 2.438928 6.065660 8.218530 5.636988 4.838907 47 H 5.828512 9.780615 11.619428 3.483766 8.844218 48 H 4.828559 7.985386 10.187824 3.483556 7.229849 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400712 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712472 4.803965 2.431742 4.633044 6.126275 21 C 4.793239 2.523257 3.432142 5.994422 5.376860 22 C 3.901948 4.473669 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919833 5.544279 6.993923 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148101 6.641904 8.275839 6.581899 4.716048 27 C 5.193694 5.855542 7.017867 5.293053 4.109099 28 C 7.334744 7.787287 9.377828 7.640362 5.960096 29 C 6.552063 7.126058 8.283802 6.557410 5.490807 30 C 7.512328 8.003237 9.385714 7.633648 6.287952 31 C 8.884030 9.332757 10.683544 8.931517 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718253 3.897207 2.125164 3.560893 4.885709 40 H 5.153939 5.039863 3.415770 5.640875 6.466005 41 H 5.587629 5.716928 3.413998 5.323684 6.974751 42 H 4.944647 2.859099 3.758272 6.230448 5.516782 43 H 4.933407 5.329754 7.130527 5.814568 3.485204 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334656 6.773617 8.533642 6.910555 4.843372 46 H 4.539811 5.299998 6.186320 4.506435 3.702074 47 H 8.272117 8.666204 10.353240 8.623422 6.853540 48 H 7.012049 7.590612 8.540729 6.864699 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410763 4.182217 6.836631 4.138278 4.804067 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715250 1.466499 9.231322 9.083545 25 C 4.525753 4.135584 7.347431 5.119587 4.766203 26 C 9.090092 9.062551 2.502870 10.451014 10.430050 27 C 8.091896 7.500337 2.474430 9.379248 8.864565 28 C 10.282359 10.051921 3.768525 11.633218 11.429334 29 C 9.407757 8.663033 3.750569 10.676555 10.014256 30 C 10.429472 9.877703 4.258803 11.740396 11.245485 31 C 11.772349 11.092337 5.685475 13.067223 12.447946 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631030 5.440120 5.704009 34 H 2.948164 4.200766 4.651192 4.234478 5.202719 35 H 4.557805 3.782429 4.045016 5.573036 4.940563 36 H 3.381294 2.936643 5.318385 4.156242 3.786665 37 H 4.560107 4.568726 4.300795 5.513609 5.517179 38 H 3.949307 2.842513 4.895522 4.994760 4.151074 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353269 4.695444 7.065884 4.017495 5.210523 43 H 7.544068 8.250245 2.210291 8.889710 9.512423 44 H 5.393288 4.648544 8.085357 5.858487 5.160746 45 H 9.206267 9.448605 2.733142 10.574179 10.794246 46 H 7.338362 6.552787 2.660254 8.577081 7.901343 47 H 11.206766 11.074432 4.640916 12.568371 12.452176 48 H 9.750370 8.750810 4.615148 10.960741 10.063770 21 22 23 24 25 21 C 0.000000 22 C 6.794376 0.000000 23 C 4.761445 8.801033 0.000000 24 C 7.896410 2.531834 9.738137 0.000000 25 C 2.087146 7.657189 5.202295 8.122612 0.000000 26 C 8.912029 3.017878 11.033326 1.399100 9.211191 27 C 8.141548 3.764935 9.692205 1.398722 8.032011 28 C 9.995366 4.397607 12.129749 2.417551 10.092090 29 C 9.312544 4.943825 10.918391 2.418300 9.024123 30 C 10.181138 5.202203 12.082119 2.792497 10.010505 31 C 11.436412 6.605427 13.347038 4.219189 11.123828 32 H 4.767353 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780972 6.088320 4.662065 3.880037 34 H 2.642336 4.406317 5.187477 5.937528 4.126717 35 H 6.316094 4.846451 5.701641 4.826104 6.494156 36 H 5.972467 5.788612 4.296702 6.344173 6.424796 37 H 6.863823 4.692749 5.909591 5.329496 7.510078 38 H 3.744420 5.590421 5.040341 5.599569 3.221469 39 H 4.668064 7.182955 3.362986 7.318945 4.213305 40 H 4.589985 8.502922 2.156410 9.959659 5.817700 41 H 5.635151 9.353993 2.137022 9.740794 5.274015 42 H 1.077115 6.822364 4.895898 8.238493 3.143558 43 H 7.510340 1.076282 9.768392 2.937897 8.441031 44 H 3.128021 8.504404 5.727345 8.732622 1.077061 45 H 9.000501 2.719315 11.276706 2.156614 9.517889 46 H 7.565279 4.027257 8.792152 2.139464 7.353796 47 H 10.826315 5.055482 13.115512 3.397027 10.980760 48 H 9.686361 5.882193 11.069616 3.398078 9.185585 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446711 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702870 5.016094 6.812671 6.247300 7.051877 34 H 6.926185 6.456208 8.163863 7.768210 8.539989 35 H 6.178248 4.575589 7.103735 5.757277 6.927357 36 H 7.654005 6.268847 8.694872 7.498354 8.630577 37 H 6.517127 5.458891 7.590497 6.699517 7.673553 38 H 6.893217 5.304911 7.759295 6.383277 7.540523 39 H 8.694844 6.926449 9.576412 7.997121 9.269970 40 H 11.122607 10.213024 12.353198 11.537627 12.547795 41 H 11.112818 9.388773 12.037316 10.458741 11.743653 42 H 9.189144 8.637641 10.351359 9.863720 10.662781 43 H 2.908286 4.307749 4.241275 5.305489 5.281414 44 H 9.824005 8.502577 10.603574 9.387020 10.406310 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370142 3.318767 0.000000 34 H 9.909981 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246007 4.686546 0.000000 36 H 9.899761 2.502486 4.719849 4.512907 1.770738 37 H 8.970879 2.478189 4.894801 4.821658 1.768292 38 H 8.713381 4.021779 2.544921 3.482242 3.454396 39 H 10.416473 4.278499 4.487971 4.651809 3.448745 40 H 13.901061 4.516154 6.118426 4.701617 6.456064 41 H 12.881627 5.766061 6.551629 6.204164 5.486912 42 H 11.964034 4.685925 3.630335 2.540554 6.708130 43 H 6.614328 5.154682 4.596258 5.166208 5.904584 44 H 11.432381 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858958 6.894089 6.664584 46 H 4.584599 5.546139 4.578431 5.999218 3.685710 47 H 2.667720 8.937573 7.673760 8.976728 8.131246 48 H 2.667347 8.015247 6.766859 8.330729 5.952903 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609046 2.381087 0.000000 40 H 4.977730 6.181756 5.966491 4.938706 0.000000 41 H 4.436613 6.201640 4.705817 2.493312 4.286128 42 H 6.206951 6.988946 4.556935 5.337551 4.233852 43 H 6.830305 5.665774 6.565506 8.234413 9.341150 44 H 7.102118 8.264602 3.738351 4.569100 6.585329 45 H 7.989551 6.769665 7.381946 9.192496 11.158728 46 H 5.410862 4.803139 4.449781 5.924780 9.460706 47 H 9.690136 8.521496 8.766986 10.624902 13.251724 48 H 7.718257 7.075702 6.508784 7.981352 11.877504 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392871 7.468859 0.000000 44 H 5.468296 4.156283 9.291925 0.000000 45 H 11.550384 9.158342 2.244350 10.207812 0.000000 46 H 8.378451 8.120561 4.776502 7.796998 4.282069 47 H 13.082080 11.137483 4.688854 11.499827 2.448299 48 H 10.402248 10.322558 6.323705 9.440472 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900748 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4062630392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664468398 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000904 -0.000003183 -0.000002043 2 9 0.000000411 -0.000003334 -0.000000844 3 9 0.000000130 0.000000012 -0.000000535 4 8 -0.000000203 0.000001348 0.000000606 5 7 -0.000000849 -0.000001717 0.000003284 6 7 0.000000461 0.000000211 -0.000001742 7 7 -0.000000645 -0.000000266 0.000003882 8 7 -0.000000925 -0.000002419 0.000005235 9 7 -0.000000491 0.000004787 0.000000417 10 6 -0.000000034 -0.000000271 0.000000038 11 6 0.000000349 -0.000000645 -0.000002012 12 6 -0.000000204 -0.000001774 0.000001310 13 6 0.000000021 -0.000000256 -0.000000017 14 6 0.000000589 0.000001007 -0.000003105 15 6 0.000000210 -0.000001133 -0.000001465 16 6 0.000000159 -0.000001730 -0.000000633 17 6 -0.000000086 0.000001408 0.000000176 18 6 0.000000377 -0.000000719 -0.000000884 19 6 0.000000343 -0.000001690 -0.000000728 20 6 -0.000000171 0.000001496 0.000000002 21 6 -0.000000473 -0.000002886 0.000003529 22 6 0.000000406 -0.000002499 -0.000001657 23 6 0.000000092 -0.000000086 -0.000000271 24 6 0.000000231 0.000000518 -0.000001015 25 6 -0.000001202 -0.000000343 0.000005120 26 6 0.000000235 -0.000000193 -0.000000977 27 6 -0.000000029 0.000002327 -0.000000615 28 6 0.000000051 0.000000897 -0.000000585 29 6 -0.000000220 0.000003438 -0.000000299 30 6 -0.000000217 0.000002719 -0.000000258 31 6 -0.000000003 0.000003978 -0.000000051 32 1 0.000000639 -0.000001816 -0.000002347 33 1 -0.000000199 -0.000001635 0.000001644 34 1 0.000000053 -0.000003155 0.000000770 35 1 0.000000422 0.000002210 -0.000002588 36 1 0.000000605 0.000001339 -0.000003176 37 1 0.000000918 0.000000715 -0.000004410 38 1 -0.000000510 0.000001467 0.000001893 39 1 -0.000000254 0.000002620 0.000000441 40 1 0.000000432 -0.000002918 -0.000001038 41 1 -0.000000237 0.000002771 0.000000219 42 1 -0.000000341 -0.000004141 0.000002945 43 1 0.000000502 -0.000003414 -0.000001821 44 1 -0.000001368 0.000000448 0.000006188 45 1 0.000000397 -0.000001579 -0.000001373 46 1 -0.000000104 0.000002846 -0.000000567 47 1 0.000000155 0.000000386 -0.000000716 48 1 -0.000000327 0.000004851 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006188 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000059 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 100 DE= 6.37D-12 DEPred=-2.38D-11 R=-2.68D-01 Trust test=-2.68D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00075 0.00210 0.00330 0.00381 0.00637 Eigenvalues --- 0.00818 0.00999 0.01302 0.01486 0.01611 Eigenvalues --- 0.01724 0.01876 0.01956 0.02121 0.02125 Eigenvalues --- 0.02181 0.02190 0.02212 0.02230 0.02236 Eigenvalues --- 0.02243 0.02247 0.02258 0.02286 0.02300 Eigenvalues --- 0.02309 0.02316 0.02321 0.02335 0.02511 Eigenvalues --- 0.02546 0.02641 0.03187 0.03297 0.04044 Eigenvalues --- 0.04950 0.05213 0.05230 0.05489 0.05674 Eigenvalues --- 0.05725 0.05760 0.06026 0.06489 0.06592 Eigenvalues --- 0.07602 0.08241 0.08657 0.09397 0.12475 Eigenvalues --- 0.14922 0.15200 0.15572 0.15951 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16011 Eigenvalues --- 0.16033 0.16063 0.16094 0.16536 0.17257 Eigenvalues --- 0.18208 0.20105 0.20864 0.21935 0.22202 Eigenvalues --- 0.22820 0.22882 0.23129 0.24055 0.24117 Eigenvalues --- 0.24283 0.24677 0.24795 0.24993 0.25099 Eigenvalues --- 0.25252 0.25894 0.26779 0.27121 0.27890 Eigenvalues --- 0.28760 0.29458 0.29911 0.30475 0.32307 Eigenvalues --- 0.33204 0.33601 0.34210 0.34728 0.34977 Eigenvalues --- 0.35019 0.35068 0.35428 0.35510 0.35821 Eigenvalues --- 0.35937 0.35955 0.35989 0.36037 0.36070 Eigenvalues --- 0.36151 0.36390 0.36497 0.36632 0.36849 Eigenvalues --- 0.37796 0.41426 0.42393 0.42649 0.43098 Eigenvalues --- 0.43577 0.45105 0.45830 0.46546 0.46906 Eigenvalues --- 0.47203 0.47466 0.48054 0.48211 0.48405 Eigenvalues --- 0.48731 0.49738 0.50258 0.51542 0.53047 Eigenvalues --- 0.53638 0.53845 0.56024 0.57348 0.61880 Eigenvalues --- 0.65679 0.66388 1.28496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.38571000D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49385 0.50615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001845 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 0.00000 3.29431 R2 3.23203 -0.00000 -0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 -0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 -0.00000 2.64141 R50 2.04158 0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 0.00000 2.69606 A1 1.56027 0.00000 -0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 -0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 0.00000 -0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 -0.00000 1.98686 A37 2.11709 0.00000 -0.00000 0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 -0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 -0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 0.00000 2.11347 A50 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 -0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07362 -0.00000 0.00000 -0.00000 0.00000 2.07362 A74 2.10055 0.00000 -0.00000 0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 0.00000 -0.00000 3.14182 A85 3.14201 0.00000 -0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 -0.00000 0.00000 0.00000 0.00567 D2 -3.13051 0.00000 0.00000 -0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88953 0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 0.00000 -0.00000 0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 -0.00001 0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 -0.00001 0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00001 0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 0.00000 0.13198 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 0.00000 -0.00000 -3.13919 D24 -0.00384 -0.00000 -0.00000 0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 -0.00000 0.00000 0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 -0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 0.00000 0.00000 1.26332 D48 -3.04001 -0.00000 -0.00000 0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93771 D53 2.20358 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 0.00000 -0.00000 -1.04232 D58 3.14146 0.00000 -0.00000 0.00000 -0.00000 3.14146 D59 1.04740 0.00000 -0.00000 0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 -0.00000 0.00000 0.00000 -1.02362 D63 1.84482 -0.00000 -0.00001 0.00000 -0.00001 1.84481 D64 -1.29074 -0.00000 -0.00001 0.00000 -0.00001 -1.29075 D65 -2.27493 -0.00000 -0.00001 0.00000 -0.00001 -2.27494 D66 0.87270 -0.00000 -0.00001 0.00000 -0.00001 0.87269 D67 -0.18639 -0.00000 -0.00001 0.00000 -0.00001 -0.18639 D68 2.96124 -0.00000 -0.00001 0.00000 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 -0.00000 0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 -0.00000 0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07007 -0.00000 -0.00002 -0.00000 -0.00003 -3.07009 D90 0.07123 -0.00000 -0.00002 -0.00000 -0.00003 0.07120 D91 0.07352 -0.00000 -0.00002 -0.00000 -0.00003 0.07349 D92 -3.06837 -0.00000 -0.00002 -0.00000 -0.00003 -3.06840 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 -0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13391 -0.00000 -0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.566732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746707 -1.564423 2.599769 2 9 0 -3.557541 -0.955217 1.729962 3 9 0 -6.923255 -0.957183 -1.512647 4 8 0 -0.782800 0.323033 -1.210282 5 7 0 -2.190486 1.985939 0.815556 6 7 0 1.565192 -1.041339 0.233698 7 7 0 -1.982651 2.729256 -0.292297 8 7 0 -3.806311 3.454626 0.811023 9 7 0 8.667022 0.761002 -1.745552 10 6 0 -1.503980 -0.181564 -0.113331 11 6 0 -0.863017 -1.542977 0.272739 12 6 0 -1.380924 0.814003 1.059684 13 6 0 -2.968600 -0.394079 -0.487068 14 6 0 -0.774498 -2.470698 -0.935658 15 6 0 0.493438 -1.360960 0.887036 16 6 0 -3.929607 -0.773114 0.443003 17 6 0 -3.407212 -0.213327 -1.795954 18 6 0 2.658351 -0.932576 1.061953 19 6 0 -5.260546 -0.969049 0.133868 20 6 0 -4.733954 -0.399434 -2.159452 21 6 0 -3.286289 2.421613 1.449562 22 6 0 2.399020 -1.179752 2.382806 23 6 0 -5.637145 -0.774501 -1.182861 24 6 0 3.955756 -0.572924 0.480566 25 6 0 -2.976699 3.597029 -0.247120 26 6 0 5.120953 -0.528650 1.253765 27 6 0 4.037004 -0.265517 -0.881537 28 6 0 6.333017 -0.185244 0.687647 29 6 0 5.244371 0.078510 -1.459352 30 6 0 6.401085 0.120827 -0.675772 31 6 0 7.651104 0.474166 -1.265734 32 1 0 -1.516349 -1.984674 1.025781 33 1 0 -0.338595 1.115786 1.145188 34 1 0 -1.705205 0.377029 1.998921 35 1 0 -0.101482 -2.047662 -1.677037 36 1 0 -1.756165 -2.607069 -1.386178 37 1 0 -0.393826 -3.444373 -0.632724 38 1 0 -1.026788 1.259157 -1.300717 39 1 0 -2.679460 0.074550 -2.539653 40 1 0 -5.971756 -1.258736 0.891665 41 1 0 -5.066926 -0.258340 -3.176674 42 1 0 -3.653725 1.967963 2.354752 43 1 0 3.073730 -1.158480 3.221076 44 1 0 -3.098705 4.356366 -1.001164 45 1 0 5.086015 -0.768718 2.306809 46 1 0 3.137263 -0.299835 -1.477188 47 1 0 7.227824 -0.154704 1.292016 48 1 0 5.298239 0.315078 -2.512113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433311 0.000000 3 F 8.724048 4.673601 0.000000 4 O 4.518669 4.240064 6.279774 0.000000 5 N 4.941213 3.369774 6.040000 2.975038 0.000000 6 N 2.557699 5.337473 8.666633 3.075655 4.858815 7 N 5.852275 4.488335 6.284000 2.841170 1.350205 8 N 7.008597 4.511436 5.880378 4.799392 2.183564 9 N 9.328494 12.824373 15.686400 9.475098 11.222532 10 C 3.786661 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543386 2.883934 6.361715 2.398238 1.445137 13 C 4.970088 2.361557 4.124099 2.411433 2.822548 14 C 3.954067 4.140959 6.358526 2.807209 4.993334 15 C 1.743272 4.157593 7.805693 2.977139 4.290721 16 C 5.210155 1.351983 3.580555 3.719849 3.282637 17 C 6.197006 3.606257 3.605016 2.741940 3.624524 18 C 2.533473 6.251724 9.921508 4.310583 5.664773 19 C 6.520907 2.334081 2.340032 4.850405 4.315312 20 C 7.351532 4.101266 2.349995 4.127287 4.583656 21 C 5.785889 3.399292 5.780871 4.212631 1.338865 22 C 1.710317 5.996436 10.105884 5.029177 5.791497 23 C 7.462294 3.583567 1.340227 4.976947 4.846974 24 C 3.971408 7.626058 11.066771 5.110344 6.666054 25 C 6.972024 4.996917 6.157736 4.057083 2.083992 26 C 4.692395 8.702010 12.365258 6.453773 7.744180 27 C 4.963133 8.060566 11.000180 4.866721 6.835993 28 C 6.063432 9.975090 13.459789 7.382096 8.796619 29 C 6.277314 9.418809 12.211741 6.037269 8.005660 30 C 6.748424 10.301440 13.394047 7.206580 8.917275 31 C 8.171208 11.689784 14.646558 8.435440 10.172222 32 H 2.788453 2.392095 6.060857 3.295995 4.032918 33 H 3.236851 3.872031 7.397232 2.524681 2.072516 34 H 3.184671 2.297470 6.429563 3.339570 2.055345 35 H 4.386799 4.974477 6.910336 2.510428 5.181398 36 H 4.820710 3.960290 5.425581 3.092552 5.111946 37 H 3.909481 4.667684 7.042288 3.831217 5.900321 38 H 5.131440 4.526939 6.302808 0.971615 2.522105 39 H 6.390502 4.478958 4.486537 2.329440 3.892291 40 H 6.938935 2.573578 2.603267 5.817683 4.983143 41 H 8.298884 5.180633 2.589078 4.749571 5.408197 42 H 5.648149 2.990752 5.848339 4.863894 2.123798 43 H 2.442508 6.799889 11.062927 6.058435 6.586795 44 H 7.925254 5.990200 6.566780 4.655633 3.121579 45 H 4.421376 8.664790 12.603425 6.928552 7.922085 46 H 4.892394 7.452230 10.082033 3.978203 6.234287 47 H 6.760355 10.823896 14.448638 8.405940 9.670260 48 H 7.097907 9.901196 12.328118 6.218831 8.363382 6 7 8 9 10 6 N 0.000000 7 N 5.203965 0.000000 8 N 7.028517 2.251491 0.000000 9 N 7.589589 10.927100 13.014443 0.000000 10 C 3.206160 2.955339 4.401935 10.344170 0.000000 11 C 2.479791 4.452507 5.824840 10.010168 1.553489 12 C 3.578288 2.420356 3.594054 10.432324 1.543457 13 C 4.636132 3.281045 4.147208 11.760344 1.526419 14 C 2.980707 5.377088 6.881297 10.012099 2.539390 15 C 1.295247 4.924603 6.456275 8.845378 2.526141 16 C 5.505322 4.074052 4.245518 12.877047 2.557949 17 C 5.434142 3.598493 4.517686 12.113587 2.540576 18 C 1.375802 6.064809 7.816800 6.845029 4.389796 19 C 6.826851 4.960209 4.705554 14.159889 3.846171 20 C 6.768933 4.565592 4.953586 13.457492 3.829727 21 C 6.083356 2.197314 1.321087 12.483911 3.520765 22 C 2.309349 6.452563 7.902790 7.752271 4.739249 23 C 7.345169 5.140501 5.021260 14.397347 4.310281 24 C 2.448500 6.838595 8.751002 5.378754 5.505868 25 C 6.509564 1.320303 1.352110 12.077441 4.057655 26 C 3.734544 7.966521 9.785629 4.820136 6.773415 27 C 2.820550 6.749231 8.844309 4.820512 5.594613 28 C 4.865298 8.865943 10.773572 3.501916 7.877824 29 C 4.202004 7.785777 9.923084 3.501749 6.886193 30 C 5.056049 8.788515 10.840466 2.586257 7.930816 31 C 6.448517 9.941944 12.019501 1.159565 9.250598 32 H 3.318610 4.916900 5.905593 10.905048 2.132824 33 H 3.018014 2.715248 4.196057 9.464850 2.150607 34 H 3.977848 3.295395 3.911182 11.034111 2.194111 35 H 2.727892 5.317447 7.084587 9.207603 2.809715 36 H 4.013343 5.451994 6.765718 10.959739 2.750784 37 H 3.219163 6.383883 7.831070 10.050996 3.485418 38 H 3.790128 2.022814 4.123746 9.716790 1.926986 39 H 5.191701 3.547339 4.890985 11.394932 2.708208 40 H 7.568736 5.763576 5.187623 15.010932 4.704396 41 H 7.498581 5.172824 5.592584 13.845884 4.699421 42 H 6.386851 3.221634 2.148615 13.041091 3.915776 43 H 3.348707 7.281846 8.626938 7.722482 5.747004 44 H 7.239616 2.096558 2.144263 12.325303 4.891237 45 H 4.094912 8.304048 9.957282 5.620079 7.044846 46 H 2.438927 6.065713 8.218583 5.636988 4.838929 47 H 5.828513 9.780600 11.619413 3.483766 8.844214 48 H 4.828559 7.985437 10.187876 3.483556 7.229868 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483977 17 C 3.538417 3.649099 1.392205 3.573097 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436997 4.368968 2.443189 4.850100 5.816287 20 C 4.712473 4.803964 2.431742 4.633044 6.126275 21 C 4.793238 2.523257 3.432140 5.994420 5.376860 22 C 3.901948 4.473666 6.137166 4.769692 2.429281 23 C 5.049914 5.066337 2.783879 5.155922 6.497112 24 C 4.919833 5.544285 6.993926 5.289853 3.574054 25 C 5.581896 3.464025 3.998323 6.491617 6.157095 26 C 6.148102 6.641896 8.275837 6.581905 4.716049 27 C 5.193694 5.855565 7.017878 5.293043 4.109100 28 C 7.334746 7.787284 9.377828 7.640367 5.960096 29 C 6.552064 7.126081 8.283814 6.557401 5.490808 30 C 7.512329 8.003247 9.385720 7.633645 6.287953 31 C 8.884031 9.332769 10.683551 8.931514 7.696381 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687471 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718254 3.897206 2.125164 3.560895 4.885711 40 H 5.153938 5.039863 3.415770 5.640874 6.466004 41 H 5.587629 5.716928 3.413998 5.323685 6.974752 42 H 4.944646 2.859099 3.758268 6.230446 5.516782 43 H 4.933407 5.329751 7.130525 5.814569 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334658 6.773598 8.533635 6.910567 4.843373 46 H 4.539811 5.300035 6.186338 4.506415 3.702074 47 H 8.272118 8.666194 10.353237 8.623429 6.853541 48 H 7.012049 7.590644 8.540745 6.864684 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743590 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081328 2.420966 0.000000 21 C 3.410762 4.182213 6.836634 4.138276 4.804063 22 C 6.631720 7.218611 1.368576 7.985680 8.492368 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887992 7.715254 1.466499 9.231324 9.083548 25 C 4.525754 4.135582 7.347434 5.119588 4.766201 26 C 9.090089 9.062550 2.502870 10.451012 10.430049 27 C 8.091906 7.500349 2.474430 9.379256 8.864576 28 C 10.282358 10.051922 3.768526 11.633217 11.429335 29 C 9.407767 8.663046 3.750570 10.676564 10.014267 30 C 10.429477 9.877711 4.258803 11.740400 11.245492 31 C 11.772355 11.092345 5.685476 13.067229 12.447954 32 H 2.762485 3.830826 4.305384 3.980706 4.797049 33 H 4.117811 4.453456 3.631033 5.440121 5.704009 34 H 2.948164 4.200765 4.651192 4.234478 5.202718 35 H 4.557804 3.782430 4.045016 5.573036 4.940564 36 H 3.381293 2.936644 5.318385 4.156241 3.786665 37 H 4.560106 4.568727 4.300795 5.513608 5.517179 38 H 3.949308 2.842514 4.895524 4.994761 4.151075 39 H 3.343298 1.079623 6.517522 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837446 3.391502 1.079592 42 H 3.353266 4.695440 7.065887 4.017491 5.210517 43 H 7.544065 8.250244 2.210291 8.889708 9.512421 44 H 5.393290 4.648543 8.085360 5.858489 5.160745 45 H 9.206260 9.448599 2.733143 10.574173 10.794241 46 H 7.338377 6.552805 2.660255 8.577095 7.901358 47 H 11.206762 11.074430 4.640916 12.568368 12.452175 48 H 9.750385 8.750827 4.615148 10.960755 10.063786 21 22 23 24 25 21 C 0.000000 22 C 6.794373 0.000000 23 C 4.761441 8.801032 0.000000 24 C 7.896417 2.531834 9.738140 0.000000 25 C 2.087146 7.657186 5.202294 8.122620 0.000000 26 C 8.912020 3.017877 11.033325 1.399100 9.211180 27 C 8.141579 3.764936 9.692215 1.398722 8.032047 28 C 9.995362 4.397606 12.129749 2.417551 10.092086 29 C 9.312576 4.943826 10.918401 2.418300 9.024160 30 C 10.181153 5.202204 12.082125 2.792498 10.010522 31 C 11.436430 6.605427 13.347044 4.219189 11.123850 32 H 4.767352 4.221318 4.829450 5.677519 5.908326 33 H 3.238321 3.780969 6.088320 4.662071 3.880036 34 H 2.642337 4.406313 5.187477 5.937532 4.126717 35 H 6.316093 4.846452 5.701641 4.826104 6.494156 36 H 5.972465 5.788613 4.296702 6.344172 6.424795 37 H 6.863822 4.692752 5.909591 5.329493 7.510078 38 H 3.744420 5.590418 5.040342 5.599574 3.221469 39 H 4.668060 7.182954 3.362987 7.318950 4.213302 40 H 4.589984 8.502919 2.156410 9.959660 5.817702 41 H 5.635147 9.353992 2.137023 9.740798 5.274013 42 H 1.077115 6.822362 4.895893 8.238499 3.143558 43 H 7.510337 1.076282 9.768390 2.937897 8.441027 44 H 3.128021 8.504401 5.727346 8.732630 1.077061 45 H 9.000475 2.719313 11.276701 2.156614 9.517860 46 H 7.565326 4.027258 8.792166 2.139464 7.353852 47 H 10.826301 5.055482 13.115510 3.397027 10.980744 48 H 9.686406 5.882194 11.069631 3.398078 9.185640 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798952 6.118258 8.060076 7.492659 8.367447 33 H 5.702860 5.016122 6.812667 6.247326 7.051888 34 H 6.926178 6.456226 8.163860 7.768228 8.539997 35 H 6.178254 4.575579 7.103739 5.757268 6.927356 36 H 7.654010 6.268839 8.694876 7.498346 8.630575 37 H 6.517136 5.458872 7.590502 6.699498 7.673547 38 H 6.893210 5.304935 7.759293 6.383301 7.540534 39 H 8.694844 6.926462 9.576414 7.997135 9.269978 40 H 11.122605 10.213031 12.353196 11.537635 12.547799 41 H 11.112818 9.388783 12.037318 10.458753 11.743661 42 H 9.189136 8.637668 10.351355 9.863748 10.662795 43 H 2.908284 4.307750 4.241274 5.305491 5.281415 44 H 9.823994 8.502615 10.603570 9.387061 10.406329 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370156 3.318767 0.000000 34 H 9.909990 2.561310 1.772637 0.000000 35 H 8.162804 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719849 4.512907 1.770738 37 H 8.970872 2.478189 4.894801 4.821658 1.768292 38 H 8.713394 4.021779 2.544920 3.482242 3.454397 39 H 10.416482 4.278500 4.487970 4.651808 3.448747 40 H 13.901066 4.516152 6.118426 4.701617 6.456063 41 H 12.881636 5.766062 6.551628 6.204164 5.486913 42 H 11.964050 4.685924 3.630336 2.540554 6.708128 43 H 6.614329 5.154681 4.596255 5.166204 5.904585 44 H 11.432404 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834529 5.858934 6.894070 6.664596 46 H 4.584599 5.546137 4.578474 5.999247 3.685690 47 H 2.667720 8.937574 7.673748 8.976718 8.131254 48 H 2.667347 8.015245 6.766896 8.330755 5.952888 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061709 4.609048 2.381088 0.000000 40 H 4.977728 6.181754 5.966492 4.938706 0.000000 41 H 4.436614 6.201642 4.705818 2.493313 4.286128 42 H 6.206948 6.988944 4.556935 5.337546 4.233848 43 H 6.830306 5.665777 6.565503 8.234413 9.341147 44 H 7.102118 8.264602 3.738352 4.569098 6.585331 45 H 7.989563 6.769685 7.381929 9.192491 11.158721 46 H 5.410846 4.803106 4.449822 5.924800 9.460718 47 H 9.690144 8.521508 8.766978 10.624901 13.251720 48 H 7.718244 7.075674 6.508820 7.981371 11.877516 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392870 7.468856 0.000000 44 H 5.468294 4.156283 9.291921 0.000000 45 H 11.550380 9.158317 2.244346 10.207782 0.000000 46 H 8.378466 8.120602 4.776504 7.797057 4.282069 47 H 13.082080 11.137470 4.688853 11.499810 2.448298 48 H 10.402264 10.322599 6.323706 9.440532 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900752 0.0620328 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4060133603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3661971603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 409. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000537 -0.000003276 -0.000002037 2 9 0.000000404 -0.000003340 -0.000000801 3 9 0.000000111 0.000000009 -0.000000522 4 8 -0.000000233 0.000001396 0.000000628 5 7 -0.000000410 -0.000001740 0.000002835 6 7 0.000000233 0.000000116 -0.000001261 7 7 -0.000000904 -0.000000140 0.000003942 8 7 -0.000000972 -0.000002080 0.000005014 9 7 -0.000000379 0.000004839 0.000000358 10 6 0.000000044 -0.000000299 0.000000032 11 6 0.000000495 -0.000000621 -0.000001784 12 6 -0.000000142 -0.000001839 0.000001362 13 6 0.000000067 -0.000000194 -0.000000199 14 6 0.000000611 0.000001032 -0.000003086 15 6 0.000000527 -0.000001020 -0.000001792 16 6 0.000000266 -0.000001736 -0.000000490 17 6 -0.000000153 0.000001397 0.000000125 18 6 0.000000322 -0.000000639 -0.000001542 19 6 0.000000208 -0.000001711 -0.000000684 20 6 -0.000000073 0.000001502 0.000000035 21 6 -0.000000649 -0.000002853 0.000003682 22 6 0.000000553 -0.000002474 -0.000001661 23 6 0.000000089 -0.000000045 -0.000000470 24 6 0.000000182 0.000000493 -0.000000982 25 6 -0.000001045 -0.000000647 0.000005235 26 6 0.000000236 -0.000000205 -0.000001055 27 6 -0.000000042 0.000002342 -0.000000567 28 6 0.000000090 0.000000898 -0.000000709 29 6 -0.000000176 0.000003466 -0.000000200 30 6 -0.000000100 0.000002751 -0.000000271 31 6 -0.000000350 0.000003864 0.000000122 32 1 0.000000631 -0.000001815 -0.000002383 33 1 -0.000000270 -0.000001631 0.000001647 34 1 0.000000033 -0.000003166 0.000000799 35 1 0.000000407 0.000002193 -0.000002583 36 1 0.000000595 0.000001331 -0.000003191 37 1 0.000000908 0.000000726 -0.000004426 38 1 -0.000000510 0.000001418 0.000001897 39 1 -0.000000283 0.000002595 0.000000487 40 1 0.000000407 -0.000002920 -0.000000998 41 1 -0.000000234 0.000002756 0.000000254 42 1 -0.000000420 -0.000004233 0.000003150 43 1 0.000000649 -0.000003410 -0.000001627 44 1 -0.000001379 0.000000419 0.000006224 45 1 0.000000398 -0.000001630 -0.000001336 46 1 -0.000000060 0.000002887 -0.000000529 47 1 0.000000130 0.000000343 -0.000000724 48 1 -0.000000348 0.000004895 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000034 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 101 DE= 4.91D-11 DEPred=-1.57D-11 R=-3.13D+00 Trust test=-3.13D+00 RLast= 5.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00085 0.00237 0.00324 0.00355 0.00649 Eigenvalues --- 0.00829 0.00999 0.01296 0.01497 0.01608 Eigenvalues --- 0.01741 0.01876 0.01958 0.02121 0.02125 Eigenvalues --- 0.02181 0.02190 0.02211 0.02231 0.02236 Eigenvalues --- 0.02242 0.02247 0.02258 0.02285 0.02305 Eigenvalues --- 0.02310 0.02316 0.02321 0.02334 0.02508 Eigenvalues --- 0.02545 0.02646 0.03181 0.03317 0.04037 Eigenvalues --- 0.04946 0.05162 0.05219 0.05500 0.05666 Eigenvalues --- 0.05678 0.05749 0.06027 0.06478 0.06583 Eigenvalues --- 0.07515 0.08232 0.08684 0.09371 0.12443 Eigenvalues --- 0.14750 0.15209 0.15515 0.15949 0.15988 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16015 Eigenvalues --- 0.16044 0.16073 0.16090 0.16550 0.17265 Eigenvalues --- 0.18115 0.20088 0.20868 0.21879 0.22170 Eigenvalues --- 0.22524 0.22804 0.23111 0.23986 0.24132 Eigenvalues --- 0.24291 0.24649 0.24789 0.24986 0.25075 Eigenvalues --- 0.25248 0.25897 0.26843 0.27022 0.27935 Eigenvalues --- 0.28741 0.29450 0.29939 0.30369 0.32187 Eigenvalues --- 0.33302 0.33485 0.34190 0.34731 0.34979 Eigenvalues --- 0.35019 0.35062 0.35402 0.35491 0.35824 Eigenvalues --- 0.35935 0.35949 0.35983 0.36034 0.36067 Eigenvalues --- 0.36155 0.36362 0.36504 0.36599 0.36860 Eigenvalues --- 0.37750 0.41472 0.42408 0.42643 0.43086 Eigenvalues --- 0.43568 0.44973 0.45493 0.46448 0.46988 Eigenvalues --- 0.47247 0.47519 0.48118 0.48219 0.48419 Eigenvalues --- 0.48731 0.49836 0.50422 0.51627 0.52890 Eigenvalues --- 0.53544 0.53850 0.56060 0.57082 0.61607 Eigenvalues --- 0.65578 0.65987 1.28472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.36760810D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53186 0.46814 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 0.00000 -0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 -0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26841 0.00000 -0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 -0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 0.00000 -0.00000 1.92364 A19 1.91278 0.00000 -0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 -0.00000 1.89112 A25 1.95424 0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 0.00000 2.03381 A30 1.91708 0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 0.00000 -0.00000 2.10901 A73 2.07362 0.00000 -0.00000 -0.00000 -0.00000 2.07362 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A75 2.09043 -0.00000 -0.00000 0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13051 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13793 0.00000 -0.00000 0.00000 -0.00000 3.13793 D5 -2.88953 -0.00000 -0.00000 0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13146 0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 -0.00000 0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 -0.00000 0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D23 -3.13919 0.00000 0.00000 -0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 -0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 -0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 -0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 -0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 -0.00000 0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 -0.00000 0.00000 -3.04001 D49 0.10127 0.00000 0.00000 -0.00000 0.00000 0.10127 D50 1.18378 0.00000 0.00000 -0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 0.00000 -1.95812 D52 -0.93771 -0.00000 0.00000 -0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84481 0.00000 0.00000 -0.00000 0.00000 1.84481 D64 -1.29075 0.00000 0.00000 -0.00000 0.00000 -1.29075 D65 -2.27494 0.00000 0.00000 -0.00000 0.00000 -2.27493 D66 0.87269 0.00000 0.00000 -0.00000 0.00000 0.87269 D67 -0.18639 0.00000 0.00000 -0.00000 0.00000 -0.18639 D68 2.96123 0.00000 0.00000 -0.00000 0.00000 2.96123 D69 0.00562 0.00000 -0.00000 0.00000 -0.00000 0.00562 D70 3.13874 0.00000 -0.00000 0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D87 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07009 0.00000 0.00001 0.00000 0.00001 -3.07008 D90 0.07120 0.00000 0.00001 0.00000 0.00001 0.07122 D91 0.07349 0.00000 0.00001 0.00000 0.00001 0.07350 D92 -3.06840 0.00000 0.00001 0.00000 0.00001 -3.06839 D93 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 -0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 -0.00000 0.00000 -3.13391 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.022389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564423 2.599771 2 9 0 -3.557542 -0.955214 1.729963 3 9 0 -6.923254 -0.957184 -1.512648 4 8 0 -0.782799 0.323030 -1.210281 5 7 0 -2.190485 1.985940 0.815553 6 7 0 1.565192 -1.041339 0.233700 7 7 0 -1.982649 2.729255 -0.292301 8 7 0 -3.806309 3.454628 0.811017 9 7 0 8.667019 0.761007 -1.745554 10 6 0 -1.503979 -0.181565 -0.113330 11 6 0 -0.863017 -1.542977 0.272742 12 6 0 -1.380924 0.814004 1.059683 13 6 0 -2.968599 -0.394080 -0.487068 14 6 0 -0.774499 -2.470701 -0.935653 15 6 0 0.493438 -1.360960 0.887039 16 6 0 -3.929607 -0.773112 0.443003 17 6 0 -3.407211 -0.213330 -1.795955 18 6 0 2.658351 -0.932577 1.061954 19 6 0 -5.260546 -0.969047 0.133868 20 6 0 -4.733952 -0.399437 -2.159452 21 6 0 -3.286288 2.421615 1.449558 22 6 0 2.399021 -1.179752 2.382808 23 6 0 -5.637144 -0.774502 -1.182862 24 6 0 3.955755 -0.572924 0.480567 25 6 0 -2.976696 3.597029 -0.247126 26 6 0 5.120955 -0.528664 1.253762 27 6 0 4.036999 -0.265502 -0.881533 28 6 0 6.333019 -0.185257 0.687643 29 6 0 5.244366 0.078526 -1.459348 30 6 0 6.401083 0.120829 -0.675772 31 6 0 7.651101 0.474170 -1.265735 32 1 0 -1.516349 -1.984673 1.025785 33 1 0 -0.338595 1.115786 1.145188 34 1 0 -1.705205 0.377032 1.998921 35 1 0 -0.101483 -2.047666 -1.677033 36 1 0 -1.756166 -2.607072 -1.386173 37 1 0 -0.393826 -3.444375 -0.632718 38 1 0 -1.026787 1.259154 -1.300718 39 1 0 -2.679458 0.074546 -2.539654 40 1 0 -5.971757 -1.258733 0.891665 41 1 0 -5.066924 -0.258344 -3.176676 42 1 0 -3.653725 1.967966 2.354748 43 1 0 3.073731 -1.158479 3.221078 44 1 0 -3.098702 4.356364 -1.001171 45 1 0 5.086020 -0.768746 2.306803 46 1 0 3.137256 -0.299809 -1.477181 47 1 0 7.227829 -0.154728 1.292009 48 1 0 5.298231 0.315106 -2.512107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433313 0.000000 3 F 8.724050 4.673601 0.000000 4 O 4.518669 4.240064 6.279774 0.000000 5 N 4.941215 3.369774 6.040000 2.975038 0.000000 6 N 2.557699 5.337473 8.666633 3.075654 4.858814 7 N 5.852277 4.488335 6.284000 2.841170 1.350205 8 N 7.008600 4.511435 5.880378 4.799392 2.183564 9 N 9.328494 12.824372 15.686396 9.475094 11.222527 10 C 3.786662 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543388 2.883934 6.361715 2.398238 1.445137 13 C 4.970089 2.361557 4.124099 2.411433 2.822548 14 C 3.954066 4.140959 6.358525 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210157 1.351983 3.580555 3.719849 3.282637 17 C 6.197007 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251725 9.921508 4.310582 5.664773 19 C 6.520909 2.334081 2.340032 4.850405 4.315312 20 C 7.351533 4.101266 2.349995 4.127287 4.583656 21 C 5.785892 3.399291 5.780871 4.212631 1.338865 22 C 1.710317 5.996437 10.105885 5.029177 5.791498 23 C 7.462296 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626058 11.066770 5.110342 6.666053 25 C 6.972026 4.996917 6.157736 4.057083 2.083992 26 C 4.692396 8.702013 12.365259 6.453775 7.744186 27 C 4.963133 8.060562 11.000176 4.866714 6.835982 28 C 6.063432 9.975092 13.459789 7.382096 8.796623 29 C 6.277313 9.418806 12.211736 6.037262 8.005648 30 C 6.748423 10.301439 13.394045 7.206577 8.917271 31 C 8.171208 11.689783 14.646554 8.435436 10.172218 32 H 2.788453 2.392095 6.060858 3.295995 4.032918 33 H 3.236852 3.872031 7.397232 2.524681 2.072516 34 H 3.184673 2.297470 6.429563 3.339570 2.055345 35 H 4.386799 4.974476 6.910335 2.510428 5.181398 36 H 4.820710 3.960289 5.425581 3.092553 5.111946 37 H 3.909479 4.667685 7.042288 3.831217 5.900321 38 H 5.131441 4.526939 6.302808 0.971615 2.522105 39 H 6.390502 4.478958 4.486537 2.329440 3.892291 40 H 6.938937 2.573578 2.603267 5.817683 4.983143 41 H 8.298885 5.180633 2.589078 4.749571 5.408197 42 H 5.648152 2.990751 5.848339 4.863894 2.123798 43 H 2.442509 6.799891 11.062928 6.058435 6.586796 44 H 7.925256 5.990199 6.566780 4.655633 3.121579 45 H 4.421376 8.664796 12.603427 6.928557 7.922099 46 H 4.892393 7.452224 10.082026 3.978190 6.234268 47 H 6.760356 10.823900 14.448639 8.405942 9.670269 48 H 7.097907 9.901191 12.328111 6.218821 8.363364 6 7 8 9 10 6 N 0.000000 7 N 5.203963 0.000000 8 N 7.028516 2.251491 0.000000 9 N 7.589588 10.927094 13.014437 0.000000 10 C 3.206159 2.955339 4.401935 10.344168 0.000000 11 C 2.479791 4.452507 5.824840 10.010167 1.553489 12 C 3.578288 2.420356 3.594054 10.432321 1.543457 13 C 4.636131 3.281045 4.147208 11.760341 1.526419 14 C 2.980707 5.377088 6.881297 10.012099 2.539390 15 C 1.295247 4.924603 6.456275 8.845378 2.526141 16 C 5.505321 4.074052 4.245518 12.877045 2.557949 17 C 5.434141 3.598494 4.517687 12.113583 2.540576 18 C 1.375802 6.064808 7.816800 6.845029 4.389795 19 C 6.826851 4.960209 4.705554 14.159887 3.846171 20 C 6.768932 4.565593 4.953587 13.457488 3.829727 21 C 6.083356 2.197314 1.321087 12.483906 3.520765 22 C 2.309349 6.452563 7.902792 7.752271 4.739250 23 C 7.345168 5.140501 5.021260 14.397343 4.310281 24 C 2.448499 6.838593 8.751000 5.378754 5.505867 25 C 6.509562 1.320303 1.352110 12.077434 4.057655 26 C 3.734544 7.966527 9.785637 4.820136 6.773417 27 C 2.820550 6.749217 8.844296 4.820512 5.594607 28 C 4.865298 8.865947 10.773577 3.501916 7.877824 29 C 4.202004 7.785763 9.923071 3.501749 6.886187 30 C 5.056048 8.788510 10.840462 2.586257 7.930813 31 C 6.448517 9.941938 12.019495 1.159565 9.250596 32 H 3.318610 4.916900 5.905594 10.905048 2.132824 33 H 3.018013 2.715248 4.196057 9.464847 2.150607 34 H 3.977848 3.295395 3.911182 11.034109 2.194111 35 H 2.727892 5.317447 7.084586 9.207603 2.809715 36 H 4.013343 5.451995 6.765718 10.959740 2.750784 37 H 3.219164 6.383883 7.831070 10.050998 3.485418 38 H 3.790127 2.022814 4.123745 9.716784 1.926986 39 H 5.191699 3.547340 4.890986 11.394926 2.708208 40 H 7.568736 5.763576 5.187623 15.010930 4.704396 41 H 7.498580 5.172825 5.592585 13.845879 4.699421 42 H 6.386850 3.221634 2.148615 13.041088 3.915775 43 H 3.348707 7.281846 8.626940 7.722482 5.747005 44 H 7.239614 2.096557 2.144263 12.325294 4.891237 45 H 4.094911 8.304062 9.957298 5.620079 7.044851 46 H 2.438928 6.065690 8.218561 5.636988 4.838919 47 H 5.828512 9.780609 11.619423 3.483766 8.844217 48 H 4.828559 7.985416 10.187855 3.483556 7.229860 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065129 1.390048 3.838907 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816287 20 C 4.712473 4.803965 2.431742 4.633044 6.126275 21 C 4.793238 2.523257 3.432140 5.994420 5.376861 22 C 3.901948 4.473667 6.137166 4.769692 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544284 6.993925 5.289853 3.574054 25 C 5.581896 3.464025 3.998323 6.491617 6.157095 26 C 6.148102 6.641901 8.275838 6.581901 4.716049 27 C 5.193694 5.855557 7.017873 5.293047 4.109099 28 C 7.334745 7.787288 9.377828 7.640364 5.960096 29 C 6.552064 7.126073 8.283808 6.557404 5.490808 30 C 7.512329 8.003245 9.385717 7.633646 6.287953 31 C 8.884031 9.332766 10.683549 8.931514 7.696381 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161218 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678753 1.088685 3.432347 37 H 2.157618 4.687471 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897206 2.125164 3.560894 4.885710 40 H 5.153939 5.039863 3.415770 5.640873 6.466005 41 H 5.587629 5.716928 3.413998 5.323684 6.974751 42 H 4.944646 2.859099 3.758268 6.230446 5.516782 43 H 4.933407 5.329753 7.130526 5.814569 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334657 6.773608 8.533638 6.910561 4.843373 46 H 4.539811 5.300019 6.186330 4.506423 3.702074 47 H 8.272117 8.666201 10.353239 8.623425 6.853540 48 H 7.012049 7.590632 8.540738 6.864690 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410762 4.182213 6.836634 4.138276 4.804063 22 C 6.631721 7.218611 1.368576 7.985681 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887992 7.715252 1.466499 9.231323 9.083546 25 C 4.525754 4.135583 7.347433 5.119588 4.766202 26 C 9.090091 9.062550 2.502870 10.451013 10.430050 27 C 8.091902 7.500344 2.474430 9.379252 8.864571 28 C 10.282359 10.051921 3.768526 11.633218 11.429334 29 C 9.407763 8.663040 3.750570 10.676560 10.014261 30 C 10.429475 9.877707 4.258803 11.740399 11.245488 31 C 11.772353 11.092342 5.685475 13.067226 12.447950 32 H 2.762486 3.830827 4.305384 3.980707 4.797050 33 H 4.117811 4.453457 3.631033 5.440121 5.704009 34 H 2.948164 4.200765 4.651193 4.234478 5.202718 35 H 4.557804 3.782429 4.045016 5.573035 4.940563 36 H 3.381293 2.936643 5.318385 4.156240 3.786665 37 H 4.560106 4.568726 4.300794 5.513608 5.517179 38 H 3.949308 2.842514 4.895523 4.994761 4.151075 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353266 4.695439 7.065888 4.017490 5.210517 43 H 7.544067 8.250244 2.210291 8.889709 9.512422 44 H 5.393290 4.648544 8.085359 5.858489 5.160746 45 H 9.206264 9.448602 2.733143 10.574177 10.794243 46 H 7.338370 6.552796 2.660254 8.577088 7.901351 47 H 11.206765 11.074431 4.640916 12.568370 12.452176 48 H 9.750378 8.750819 4.615148 10.960749 10.063778 21 22 23 24 25 21 C 0.000000 22 C 6.794375 0.000000 23 C 4.761441 8.801033 0.000000 24 C 7.896416 2.531834 9.738139 0.000000 25 C 2.087146 7.657187 5.202295 8.122618 0.000000 26 C 8.912027 3.017878 11.033326 1.399100 9.211187 27 C 8.141567 3.764936 9.692210 1.398722 8.032032 28 C 9.995367 4.397607 12.129749 2.417551 10.092090 29 C 9.312564 4.943826 10.918396 2.418300 9.024146 30 C 10.181149 5.202204 12.082122 2.792498 10.010517 31 C 11.436426 6.605427 13.347041 4.219189 11.123843 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780970 6.088320 4.662071 3.880036 34 H 2.642337 4.406315 5.187477 5.937532 4.126717 35 H 6.316092 4.846452 5.701640 4.826104 6.494156 36 H 5.972465 5.788612 4.296701 6.344172 6.424795 37 H 6.863822 4.692751 5.909591 5.329493 7.510078 38 H 3.744420 5.590419 5.040342 5.599572 3.221469 39 H 4.668060 7.182954 3.362987 7.318948 4.213303 40 H 4.589983 8.502921 2.156410 9.959660 5.817702 41 H 5.635147 9.353992 2.137022 9.740796 5.274013 42 H 1.077115 6.822364 4.895893 8.238499 3.143558 43 H 7.510339 1.076282 9.768391 2.937897 8.441028 44 H 3.128021 8.504401 5.727346 8.732628 1.077061 45 H 9.000490 2.719314 11.276704 2.156614 9.517875 46 H 7.565307 4.027257 8.792159 2.139464 7.353828 47 H 10.826311 5.055482 13.115511 3.397027 10.980754 48 H 9.686389 5.882194 11.069624 3.398078 9.185618 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447013 2.446711 1.426692 32 H 6.798952 6.118259 8.060076 7.492660 8.367447 33 H 5.702867 5.016112 6.812671 6.247317 7.051886 34 H 6.926183 6.456220 8.163864 7.768222 8.539996 35 H 6.178251 4.575583 7.103737 5.757271 6.927356 36 H 7.654007 6.268842 8.694873 7.498349 8.630575 37 H 6.517131 5.458879 7.590498 6.699505 7.673548 38 H 6.893214 5.304924 7.759294 6.383291 7.540530 39 H 8.694843 6.926456 9.576413 7.997128 9.269974 40 H 11.122607 10.213028 12.353198 11.537631 12.547798 41 H 11.112818 9.388778 12.037317 10.458747 11.743657 42 H 9.189143 8.637658 10.351361 9.863739 10.662792 43 H 2.908285 4.307749 4.241275 5.305490 5.281415 44 H 9.824001 8.502599 10.603574 9.387044 10.406323 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370153 3.318767 0.000000 34 H 9.909989 2.561310 1.772637 0.000000 35 H 8.162804 3.051400 4.246008 4.686546 0.000000 36 H 9.899759 2.502486 4.719849 4.512907 1.770738 37 H 8.970873 2.478189 4.894801 4.821658 1.768292 38 H 8.713390 4.021779 2.544921 3.482242 3.454396 39 H 10.416478 4.278500 4.487971 4.651809 3.448746 40 H 13.901064 4.516153 6.118426 4.701617 6.456063 41 H 12.881631 5.766062 6.551629 6.204164 5.486912 42 H 11.964047 4.685923 3.630336 2.540554 6.708128 43 H 6.614329 5.154681 4.596256 5.166207 5.904585 44 H 11.432396 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834528 5.858947 6.894080 6.664591 46 H 4.584599 5.546138 4.578457 5.999235 3.685698 47 H 2.667720 8.937574 7.673756 8.976725 8.131250 48 H 2.667347 8.015246 6.766882 8.330745 5.952894 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061709 4.609048 2.381087 0.000000 40 H 4.977728 6.181754 5.966492 4.938706 0.000000 41 H 4.436614 6.201641 4.705818 2.493313 4.286128 42 H 6.206947 6.988944 4.556935 5.337547 4.233848 43 H 6.830306 5.665776 6.565503 8.234413 9.341149 44 H 7.102118 8.264602 3.738351 4.569099 6.585331 45 H 7.989557 6.769675 7.381937 9.192493 11.158725 46 H 5.410852 4.803120 4.449804 5.924791 9.460713 47 H 9.690140 8.521501 8.766982 10.624901 13.251723 48 H 7.718249 7.075685 6.508804 7.981362 11.877510 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392870 7.468859 0.000000 44 H 5.468295 4.156283 9.291921 0.000000 45 H 11.550382 9.158332 2.244348 10.207797 0.000000 46 H 8.378458 8.120585 4.776503 7.797032 4.282069 47 H 13.082080 11.137480 4.688854 11.499820 2.448299 48 H 10.402256 10.322584 6.323706 9.440507 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900751 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4061008183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3662846176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2790 2597. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000626 -0.000003261 -0.000002044 2 9 0.000000400 -0.000003338 -0.000000826 3 9 0.000000112 0.000000007 -0.000000524 4 8 -0.000000230 0.000001390 0.000000632 5 7 -0.000000477 -0.000001744 0.000002939 6 7 0.000000267 0.000000127 -0.000001378 7 7 -0.000000870 -0.000000182 0.000003937 8 7 -0.000000947 -0.000002146 0.000005033 9 7 -0.000000340 0.000004844 0.000000344 10 6 0.000000024 -0.000000297 0.000000024 11 6 0.000000459 -0.000000612 -0.000001825 12 6 -0.000000166 -0.000001817 0.000001345 13 6 0.000000044 -0.000000207 -0.000000152 14 6 0.000000606 0.000001012 -0.000003087 15 6 0.000000462 -0.000001043 -0.000001722 16 6 0.000000245 -0.000001737 -0.000000521 17 6 -0.000000134 0.000001400 0.000000144 18 6 0.000000324 -0.000000646 -0.000001385 19 6 0.000000255 -0.000001706 -0.000000683 20 6 -0.000000094 0.000001503 0.000000025 21 6 -0.000000610 -0.000002878 0.000003663 22 6 0.000000523 -0.000002492 -0.000001645 23 6 0.000000087 -0.000000052 -0.000000429 24 6 0.000000176 0.000000498 -0.000000989 25 6 -0.000001095 -0.000000554 0.000005215 26 6 0.000000286 -0.000000187 -0.000001030 27 6 -0.000000007 0.000002347 -0.000000621 28 6 0.000000105 0.000000943 -0.000000809 29 6 -0.000000069 0.000003454 -0.000000161 30 6 -0.000000045 0.000002764 -0.000000307 31 6 -0.000000547 0.000003814 0.000000210 32 1 0.000000637 -0.000001808 -0.000002382 33 1 -0.000000258 -0.000001627 0.000001646 34 1 0.000000040 -0.000003166 0.000000790 35 1 0.000000415 0.000002199 -0.000002589 36 1 0.000000600 0.000001333 -0.000003187 37 1 0.000000909 0.000000725 -0.000004424 38 1 -0.000000508 0.000001421 0.000001904 39 1 -0.000000280 0.000002600 0.000000476 40 1 0.000000411 -0.000002921 -0.000001009 41 1 -0.000000236 0.000002760 0.000000243 42 1 -0.000000397 -0.000004212 0.000003105 43 1 0.000000618 -0.000003409 -0.000001664 44 1 -0.000001374 0.000000426 0.000006215 45 1 0.000000389 -0.000001608 -0.000001329 46 1 -0.000000079 0.000002860 -0.000000544 47 1 0.000000102 0.000000363 -0.000000719 48 1 -0.000000358 0.000004860 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000022 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 102 DE= -3.05D-11 DEPred=-6.02D-12 R= 5.06D+00 Trust test= 5.06D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 1 Eigenvalues --- 0.00087 0.00221 0.00330 0.00355 0.00647 Eigenvalues --- 0.00839 0.00996 0.01297 0.01484 0.01605 Eigenvalues --- 0.01749 0.01875 0.01959 0.02122 0.02125 Eigenvalues --- 0.02181 0.02190 0.02212 0.02229 0.02236 Eigenvalues --- 0.02243 0.02247 0.02258 0.02285 0.02303 Eigenvalues --- 0.02309 0.02316 0.02321 0.02334 0.02509 Eigenvalues --- 0.02544 0.02645 0.03184 0.03313 0.04088 Eigenvalues --- 0.04947 0.05197 0.05220 0.05496 0.05672 Eigenvalues --- 0.05697 0.05754 0.06017 0.06502 0.06592 Eigenvalues --- 0.07493 0.08267 0.08633 0.09384 0.12430 Eigenvalues --- 0.14863 0.15210 0.15499 0.15944 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16015 Eigenvalues --- 0.16037 0.16078 0.16095 0.16535 0.17273 Eigenvalues --- 0.18175 0.20044 0.20786 0.21928 0.22199 Eigenvalues --- 0.22591 0.22889 0.23101 0.24049 0.24102 Eigenvalues --- 0.24252 0.24724 0.24781 0.24986 0.25074 Eigenvalues --- 0.25239 0.25892 0.26873 0.27105 0.28058 Eigenvalues --- 0.28720 0.29439 0.29970 0.30656 0.32259 Eigenvalues --- 0.33331 0.33506 0.34140 0.34739 0.34978 Eigenvalues --- 0.35019 0.35056 0.35381 0.35484 0.35813 Eigenvalues --- 0.35935 0.35948 0.35982 0.36035 0.36063 Eigenvalues --- 0.36150 0.36364 0.36502 0.36612 0.36839 Eigenvalues --- 0.37543 0.41521 0.42449 0.42673 0.43085 Eigenvalues --- 0.43563 0.44981 0.45677 0.46475 0.47042 Eigenvalues --- 0.47236 0.47554 0.48022 0.48218 0.48429 Eigenvalues --- 0.48676 0.49725 0.50446 0.51716 0.52922 Eigenvalues --- 0.53545 0.53848 0.56034 0.57138 0.61883 Eigenvalues --- 0.65507 0.66642 1.28448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-3.81000011D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.82917 0.17083 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 -0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 -0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 -0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 -0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 -0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 0.00000 0.00000 1.93091 A15 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 -0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12573 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 -0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10055 0.00000 -0.00000 0.00000 0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 -0.00000 0.00000 0.00567 D2 -3.13051 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 -0.00000 0.00000 0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88953 0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 -0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 -0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 -0.00000 0.00000 0.00000 -3.04001 D49 0.10127 0.00000 -0.00000 0.00000 0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84481 -0.00000 -0.00000 0.00000 0.00000 1.84481 D64 -1.29075 0.00000 -0.00000 0.00000 0.00000 -1.29074 D65 -2.27493 -0.00000 -0.00000 0.00000 0.00000 -2.27493 D66 0.87269 0.00000 -0.00000 0.00000 0.00000 0.87270 D67 -0.18639 -0.00000 -0.00000 0.00000 0.00000 -0.18639 D68 2.96123 0.00000 -0.00000 0.00000 0.00000 2.96124 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 0.00000 -0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 -0.00000 0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 -0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 -0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 -0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07008 -0.00000 -0.00000 -0.00000 -0.00000 -3.07008 D90 0.07122 -0.00000 -0.00000 -0.00000 -0.00000 0.07121 D91 0.07350 -0.00000 -0.00000 -0.00000 -0.00000 0.07350 D92 -3.06839 -0.00000 -0.00000 -0.00000 -0.00000 -3.06839 D93 -3.14132 0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 0.00000 0.00000 -3.13959 D102 0.00739 -0.00000 -0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13391 -0.00000 -0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.148713D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746707 -1.564431 2.599769 2 9 0 -3.557540 -0.955211 1.729964 3 9 0 -6.923256 -0.957180 -1.512643 4 8 0 -0.782799 0.323026 -1.210285 5 7 0 -2.190480 1.985939 0.815550 6 7 0 1.565190 -1.041341 0.233699 7 7 0 -1.982646 2.729253 -0.292305 8 7 0 -3.806301 3.454631 0.811018 9 7 0 8.667016 0.761018 -1.745549 10 6 0 -1.503979 -0.181567 -0.113332 11 6 0 -0.863018 -1.542980 0.272740 12 6 0 -1.380920 0.814002 1.059680 13 6 0 -2.968600 -0.394081 -0.487068 14 6 0 -0.774501 -2.470704 -0.935655 15 6 0 0.493437 -1.360964 0.887037 16 6 0 -3.929607 -0.773110 0.443005 17 6 0 -3.407212 -0.213332 -1.795955 18 6 0 2.658349 -0.932580 1.061954 19 6 0 -5.260547 -0.969043 0.133871 20 6 0 -4.733955 -0.399437 -2.159451 21 6 0 -3.286280 2.421618 1.449559 22 6 0 2.399020 -1.179759 2.382806 23 6 0 -5.637146 -0.774500 -1.182858 24 6 0 3.955753 -0.572924 0.480567 25 6 0 -2.976691 3.597029 -0.247128 26 6 0 5.120953 -0.528661 1.253764 27 6 0 4.036999 -0.265503 -0.881532 28 6 0 6.333016 -0.185250 0.687646 29 6 0 5.244365 0.078528 -1.459347 30 6 0 6.401081 0.120835 -0.675770 31 6 0 7.651098 0.474179 -1.265731 32 1 0 -1.516351 -1.984675 1.025783 33 1 0 -0.338590 1.115783 1.145183 34 1 0 -1.705201 0.377031 1.998919 35 1 0 -0.101484 -2.047670 -1.677034 36 1 0 -1.756168 -2.607074 -1.386175 37 1 0 -0.393830 -3.444379 -0.632720 38 1 0 -1.026787 1.259150 -1.300722 39 1 0 -2.679459 0.074542 -2.539655 40 1 0 -5.971757 -1.258726 0.891670 41 1 0 -5.066927 -0.258346 -3.176674 42 1 0 -3.653715 1.967971 2.354750 43 1 0 3.073730 -1.158488 3.221076 44 1 0 -3.098697 4.356363 -1.001174 45 1 0 5.086017 -0.768741 2.306805 46 1 0 3.137256 -0.299813 -1.477182 47 1 0 7.227825 -0.154719 1.292013 48 1 0 5.298230 0.315107 -2.512105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433312 0.000000 3 F 8.724048 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941218 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337471 8.666633 3.075653 4.858810 7 N 5.852280 4.488333 6.283998 2.841170 1.350205 8 N 7.008601 4.511435 5.880381 4.799393 2.183564 9 N 9.328494 12.824368 15.686396 9.475091 11.222516 10 C 3.786663 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543390 2.883933 6.361715 2.398238 1.445137 13 C 4.970089 2.361557 4.124099 2.411433 2.822548 14 C 3.954065 4.140961 6.358527 2.807209 4.993334 15 C 1.743272 4.157593 7.805693 2.977140 4.290720 16 C 5.210156 1.351983 3.580555 3.719849 3.282637 17 C 6.197007 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251723 9.921508 4.310582 5.664769 19 C 6.520908 2.334081 2.340032 4.850404 4.315312 20 C 7.351533 4.101266 2.349995 4.127287 4.583657 21 C 5.785893 3.399291 5.780874 4.212632 1.338865 22 C 1.710317 5.996435 10.105884 5.029179 5.791497 23 C 7.462295 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626055 11.066770 5.110341 6.666047 25 C 6.972029 4.996915 6.157736 4.057083 2.083992 26 C 4.692395 8.702009 12.365258 6.453773 7.744178 27 C 4.963133 8.060560 11.000177 4.866713 6.835976 28 C 6.063432 9.975088 13.459788 7.382094 8.796614 29 C 6.277313 9.418803 12.211737 6.037261 8.005641 30 C 6.748423 10.301435 13.394045 7.206575 8.917262 31 C 8.171208 11.689779 14.646554 8.435434 10.172208 32 H 2.788452 2.392096 6.060857 3.295995 4.032918 33 H 3.236856 3.872031 7.397232 2.524681 2.072516 34 H 3.184674 2.297469 6.429563 3.339570 2.055345 35 H 4.386797 4.974478 6.910338 2.510428 5.181398 36 H 4.820709 3.960293 5.425583 3.092551 5.111946 37 H 3.909477 4.667687 7.042289 3.831217 5.900321 38 H 5.131444 4.526938 6.302807 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329440 3.892293 40 H 6.938935 2.573578 2.603267 5.817683 4.983142 41 H 8.298885 5.180634 2.589078 4.749571 5.408199 42 H 5.648152 2.990752 5.848344 4.863895 2.123798 43 H 2.442509 6.799889 11.062927 6.058437 6.586796 44 H 7.925259 5.990198 6.566779 4.655633 3.121579 45 H 4.421376 8.664791 12.603426 6.928555 7.922090 46 H 4.892393 7.452223 10.082028 3.978190 6.234264 47 H 6.760355 10.823895 14.448638 8.405941 9.670259 48 H 7.097907 9.901189 12.328113 6.218820 8.363358 6 7 8 9 10 6 N 0.000000 7 N 5.203960 0.000000 8 N 7.028512 2.251491 0.000000 9 N 7.589588 10.927084 13.014423 0.000000 10 C 3.206157 2.955338 4.401936 10.344164 0.000000 11 C 2.479791 4.452507 5.824841 10.010167 1.553489 12 C 3.578283 2.420356 3.594054 10.432312 1.543457 13 C 4.636130 3.281044 4.147210 11.760339 1.526419 14 C 2.980709 5.377087 6.881299 10.012102 2.539390 15 C 1.295247 4.924602 6.456274 8.845378 2.526141 16 C 5.505320 4.074050 4.245519 12.877042 2.557949 17 C 5.434140 3.598493 4.517690 12.113583 2.540576 18 C 1.375802 6.064806 7.816795 6.845029 4.389794 19 C 6.826850 4.960207 4.705555 14.159885 3.846171 20 C 6.768932 4.565592 4.953591 13.457488 3.829727 21 C 6.083351 2.197314 1.321087 12.483893 3.520766 22 C 2.309349 6.452564 7.902790 7.752271 4.739250 23 C 7.345168 5.140499 5.021263 14.397343 4.310281 24 C 2.448500 6.838588 8.750993 5.378753 5.505865 25 C 6.509559 1.320303 1.352110 12.077422 4.057655 26 C 3.734544 7.966520 9.785626 4.820136 6.773414 27 C 2.820550 6.749213 8.844290 4.820511 5.594605 28 C 4.865298 8.865939 10.773565 3.501916 7.877822 29 C 4.202004 7.785757 9.923063 3.501749 6.886185 30 C 5.056048 8.788502 10.840451 2.586257 7.930811 31 C 6.448516 9.941929 12.019483 1.159565 9.250593 32 H 3.318610 4.916900 5.905594 10.905048 2.132824 33 H 3.018007 2.715249 4.196056 9.464837 2.150606 34 H 3.977843 3.295395 3.911182 11.034100 2.194111 35 H 2.727893 5.317446 7.084588 9.207606 2.809715 36 H 4.013344 5.451993 6.765720 10.959742 2.750784 37 H 3.219167 6.383882 7.831071 10.051004 3.485418 38 H 3.790126 2.022814 4.123746 9.716780 1.926986 39 H 5.191699 3.547340 4.890990 11.394927 2.708208 40 H 7.568736 5.763573 5.187624 15.010928 4.704396 41 H 7.498580 5.172824 5.592590 13.845880 4.699421 42 H 6.386845 3.221634 2.148615 13.041074 3.915777 43 H 3.348707 7.281848 8.626938 7.722481 5.747005 44 H 7.239611 2.096557 2.144263 12.325283 4.891237 45 H 4.094911 8.304055 9.957287 5.620079 7.044848 46 H 2.438928 6.065688 8.218557 5.636988 4.838918 47 H 5.828512 9.780600 11.619410 3.483766 8.844214 48 H 4.828559 7.985410 10.187848 3.483556 7.229858 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054123 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483977 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400710 5.861058 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850102 5.816287 20 C 4.712472 4.803965 2.431742 4.633044 6.126275 21 C 4.793239 2.523257 3.432142 5.994422 5.376859 22 C 3.901948 4.473666 6.137166 4.769692 2.429281 23 C 5.049914 5.066338 2.783879 5.155923 6.497111 24 C 4.919833 5.544278 6.993924 5.289854 3.574054 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148102 6.641894 8.275836 6.581904 4.716049 27 C 5.193694 5.855551 7.017873 5.293049 4.109100 28 C 7.334745 7.787280 9.377826 7.640367 5.960096 29 C 6.552064 7.126066 8.283808 6.557407 5.490808 30 C 7.512329 8.003238 9.385716 7.633648 6.287953 31 C 8.884031 9.332758 10.683547 8.931517 7.696380 32 H 1.090418 2.802158 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169268 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015115 35 H 2.153199 4.161218 3.517205 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640876 6.466004 41 H 5.587628 5.716929 3.413998 5.323684 6.974751 42 H 4.944647 2.859099 3.758271 6.230448 5.516781 43 H 4.933407 5.329752 7.130526 5.814569 3.485204 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334657 6.773601 8.533636 6.910564 4.843373 46 H 4.539811 5.300016 6.186330 4.506424 3.702074 47 H 8.272117 8.666193 10.353236 8.623428 6.853540 48 H 7.012049 7.590626 8.540738 6.864692 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743589 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410763 4.182217 6.836629 4.138278 4.804067 22 C 6.631720 7.218612 1.368576 7.985679 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887990 7.715252 1.466499 9.231322 9.083547 25 C 4.525753 4.135584 7.347430 5.119587 4.766203 26 C 9.090088 9.062550 2.502870 10.451011 10.430049 27 C 8.091901 7.500344 2.474430 9.379252 8.864572 28 C 10.282357 10.051921 3.768526 11.633216 11.429334 29 C 9.407762 8.663041 3.750570 10.676560 10.014263 30 C 10.429473 9.877707 4.258803 11.740397 11.245489 31 C 11.772350 11.092341 5.685475 13.067225 12.447950 32 H 2.762485 3.830825 4.305384 3.980706 4.797048 33 H 4.117811 4.453457 3.631028 5.440120 5.704009 34 H 2.948164 4.200766 4.651189 4.234478 5.202719 35 H 4.557806 3.782431 4.045016 5.573038 4.940565 36 H 3.381296 2.936643 5.318385 4.156244 3.786665 37 H 4.560107 4.568726 4.300797 5.513609 5.517179 38 H 3.949308 2.842513 4.895523 4.994760 4.151074 39 H 3.343298 1.079623 6.517521 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837446 3.391502 1.079592 42 H 3.353269 4.695444 7.065881 4.017495 5.210523 43 H 7.544065 8.250244 2.210291 8.889707 9.512422 44 H 5.393288 4.648545 8.085357 5.858487 5.160746 45 H 9.206261 9.448601 2.733143 10.574174 10.794242 46 H 7.338370 6.552798 2.660255 8.577089 7.901352 47 H 11.206762 11.074430 4.640916 12.568367 12.452175 48 H 9.750378 8.750820 4.615148 10.960749 10.063780 21 22 23 24 25 21 C 0.000000 22 C 6.794372 0.000000 23 C 4.761445 8.801032 0.000000 24 C 7.896409 2.531834 9.738138 0.000000 25 C 2.087146 7.657187 5.202295 8.122612 0.000000 26 C 8.912016 3.017877 11.033325 1.399100 9.211179 27 C 8.141561 3.764936 9.692211 1.398722 8.032027 28 C 9.995356 4.397607 12.129748 2.417551 10.092080 29 C 9.312556 4.943826 10.918397 2.418300 9.024139 30 C 10.181139 5.202204 12.082122 2.792497 10.010508 31 C 11.436414 6.605427 13.347041 4.219189 11.123832 32 H 4.767353 4.221318 4.829449 5.677519 5.908326 33 H 3.238321 3.780970 6.088320 4.662063 3.880037 34 H 2.642337 4.406313 5.187477 5.937526 4.126717 35 H 6.316094 4.846451 5.701643 4.826105 6.494157 36 H 5.972468 5.788612 4.296704 6.344173 6.424795 37 H 6.863823 4.692751 5.909592 5.329497 7.510078 38 H 3.744421 5.590421 5.040341 5.599571 3.221469 39 H 4.668064 7.182955 3.362987 7.318948 4.213305 40 H 4.589985 8.502919 2.156410 9.959659 5.817700 41 H 5.635151 9.353993 2.137022 9.740797 5.274015 42 H 1.077115 6.822360 4.895898 8.238491 3.143558 43 H 7.510337 1.076282 9.768390 2.937897 8.441029 44 H 3.128021 8.504402 5.727345 8.732623 1.077061 45 H 9.000479 2.719314 11.276702 2.156614 9.517866 46 H 7.565303 4.027258 8.792160 2.139464 7.353826 47 H 10.826298 5.055482 13.115510 3.397027 10.980743 48 H 9.686381 5.882194 11.069625 3.398077 9.185611 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798952 6.118259 8.060076 7.492660 8.367448 33 H 5.702859 5.016105 6.812662 6.247309 7.051877 34 H 6.926175 6.456214 8.163855 7.768215 8.539988 35 H 6.178253 4.575585 7.103739 5.757274 6.927358 36 H 7.654010 6.268843 8.694876 7.498351 8.630578 37 H 6.517136 5.458883 7.590504 6.699510 7.673553 38 H 6.893211 5.304923 7.759291 6.383288 7.540527 39 H 8.694844 6.926457 9.576413 7.997129 9.269974 40 H 11.122604 10.213027 12.353195 11.537631 12.547796 41 H 11.112818 9.388780 12.037317 10.458749 11.743658 42 H 9.189132 8.637651 10.351348 9.863730 10.662781 43 H 2.908285 4.307749 4.241274 5.305490 5.281414 44 H 9.823993 8.502595 10.603565 9.387038 10.406314 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370143 3.318768 0.000000 34 H 9.909980 2.561311 1.772637 0.000000 35 H 8.162807 3.051400 4.246006 4.686546 0.000000 36 H 9.899761 2.502486 4.719848 4.512908 1.770738 37 H 8.970879 2.478189 4.894800 4.821658 1.768292 38 H 8.713385 4.021779 2.544921 3.482242 3.454396 39 H 10.416478 4.278498 4.487971 4.651809 3.448747 40 H 13.901062 4.516153 6.118426 4.701617 6.456066 41 H 12.881632 5.766060 6.551629 6.204165 5.486914 42 H 11.964034 4.685925 3.630335 2.540554 6.708130 43 H 6.614328 5.154681 4.596256 5.166204 5.904584 44 H 11.432386 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834528 5.858939 6.894072 6.664593 46 H 4.584599 5.546138 4.578451 5.999231 3.685699 47 H 2.667720 8.937574 7.673746 8.976716 8.131253 48 H 2.667347 8.015246 6.766874 8.330739 5.952896 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792708 0.000000 39 H 3.061706 4.609046 2.381088 0.000000 40 H 4.977732 6.181757 5.966491 4.938706 0.000000 41 H 4.436613 6.201641 4.705818 2.493313 4.286128 42 H 6.206952 6.988946 4.556936 5.337551 4.233852 43 H 6.830306 5.665776 6.565506 8.234414 9.341147 44 H 7.102117 8.264602 3.738352 4.569101 6.585329 45 H 7.989559 6.769680 7.381935 9.192493 11.158722 46 H 5.410853 4.803122 4.449803 5.924793 9.460713 47 H 9.690142 8.521507 8.766979 10.624901 13.251720 48 H 7.718251 7.075689 6.508802 7.981363 11.877510 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392870 7.468855 0.000000 44 H 5.468296 4.156283 9.291923 0.000000 45 H 11.550381 9.158320 2.244347 10.207790 0.000000 46 H 8.378461 8.120581 4.776504 7.797029 4.282069 47 H 13.082080 11.137466 4.688853 11.499810 2.448299 48 H 10.402258 10.322576 6.323706 9.440501 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900750 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4062382715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664220722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 2 cycles NFock= 2 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000654 -0.000003238 -0.000002037 2 9 0.000000402 -0.000003349 -0.000000816 3 9 0.000000119 0.000000004 -0.000000528 4 8 -0.000000236 0.000001382 0.000000636 5 7 -0.000000470 -0.000001733 0.000002931 6 7 0.000000258 0.000000112 -0.000001408 7 7 -0.000000856 -0.000000123 0.000003942 8 7 -0.000000953 -0.000002190 0.000005016 9 7 -0.000000306 0.000004842 0.000000325 10 6 0.000000018 -0.000000270 0.000000005 11 6 0.000000479 -0.000000647 -0.000001836 12 6 -0.000000151 -0.000001835 0.000001337 13 6 0.000000061 -0.000000204 -0.000000152 14 6 0.000000594 0.000001022 -0.000003090 15 6 0.000000430 -0.000001035 -0.000001714 16 6 0.000000250 -0.000001730 -0.000000523 17 6 -0.000000152 0.000001407 0.000000128 18 6 0.000000344 -0.000000662 -0.000001329 19 6 0.000000234 -0.000001717 -0.000000695 20 6 -0.000000089 0.000001505 0.000000037 21 6 -0.000000678 -0.000002859 0.000003666 22 6 0.000000518 -0.000002478 -0.000001625 23 6 0.000000097 -0.000000055 -0.000000425 24 6 0.000000158 0.000000493 -0.000000977 25 6 -0.000001066 -0.000000578 0.000005232 26 6 0.000000338 -0.000000188 -0.000001001 27 6 -0.000000001 0.000002370 -0.000000668 28 6 0.000000113 0.000000950 -0.000000919 29 6 0.000000031 0.000003477 -0.000000110 30 6 0.000000020 0.000002780 -0.000000340 31 6 -0.000000707 0.000003774 0.000000283 32 1 0.000000632 -0.000001813 -0.000002381 33 1 -0.000000245 -0.000001627 0.000001651 34 1 0.000000030 -0.000003162 0.000000799 35 1 0.000000412 0.000002200 -0.000002589 36 1 0.000000598 0.000001331 -0.000003187 37 1 0.000000911 0.000000723 -0.000004422 38 1 -0.000000512 0.000001427 0.000001906 39 1 -0.000000276 0.000002608 0.000000479 40 1 0.000000416 -0.000002925 -0.000001008 41 1 -0.000000236 0.000002762 0.000000248 42 1 -0.000000396 -0.000004219 0.000003096 43 1 0.000000598 -0.000003409 -0.000001682 44 1 -0.000001374 0.000000425 0.000006222 45 1 0.000000385 -0.000001629 -0.000001330 46 1 -0.000000102 0.000002877 -0.000000544 47 1 0.000000087 0.000000336 -0.000000712 48 1 -0.000000381 0.000004868 0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000040 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 103 Trust test= 0.00D+00 RLast= 1.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 1 Eigenvalues --- 0.00090 0.00217 0.00329 0.00333 0.00636 Eigenvalues --- 0.00850 0.01000 0.01284 0.01495 0.01601 Eigenvalues --- 0.01771 0.01876 0.01957 0.02122 0.02125 Eigenvalues --- 0.02181 0.02189 0.02210 0.02231 0.02236 Eigenvalues --- 0.02243 0.02247 0.02258 0.02286 0.02305 Eigenvalues --- 0.02309 0.02316 0.02321 0.02334 0.02508 Eigenvalues --- 0.02544 0.02658 0.03182 0.03303 0.04075 Eigenvalues --- 0.04952 0.05173 0.05226 0.05515 0.05673 Eigenvalues --- 0.05703 0.05751 0.06021 0.06514 0.06633 Eigenvalues --- 0.07479 0.08264 0.08568 0.09407 0.12475 Eigenvalues --- 0.14817 0.15304 0.15469 0.15964 0.15987 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16018 Eigenvalues --- 0.16040 0.16084 0.16099 0.16571 0.17277 Eigenvalues --- 0.18162 0.20067 0.20605 0.21907 0.22201 Eigenvalues --- 0.22560 0.22865 0.23125 0.24019 0.24161 Eigenvalues --- 0.24270 0.24638 0.24779 0.24986 0.25061 Eigenvalues --- 0.25236 0.25891 0.26856 0.27085 0.28014 Eigenvalues --- 0.28699 0.29459 0.29978 0.30680 0.32642 Eigenvalues --- 0.33279 0.33483 0.34161 0.34741 0.34979 Eigenvalues --- 0.35020 0.35062 0.35365 0.35488 0.35818 Eigenvalues --- 0.35936 0.35949 0.35980 0.36033 0.36063 Eigenvalues --- 0.36151 0.36367 0.36504 0.36599 0.36840 Eigenvalues --- 0.37521 0.41676 0.42493 0.42768 0.43117 Eigenvalues --- 0.43569 0.44945 0.45786 0.46427 0.47032 Eigenvalues --- 0.47217 0.47520 0.48029 0.48229 0.48440 Eigenvalues --- 0.48677 0.49804 0.50388 0.51302 0.53079 Eigenvalues --- 0.53557 0.53840 0.55980 0.57084 0.61971 Eigenvalues --- 0.65492 0.66549 1.28589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-2.03105989D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.01385772D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.88953 -0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30988 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00001 -0.00001 -1.01145 D11 1.06432 -0.00000 0.00000 -0.00001 -0.00001 1.06431 D12 3.13147 -0.00000 0.00000 -0.00001 -0.00001 3.13146 D13 1.97096 -0.00000 0.00000 -0.00001 -0.00001 1.97095 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00001 -0.00001 -0.16933 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00001 -0.00001 -0.92528 D31 1.22951 -0.00000 0.00000 -0.00001 -0.00001 1.22950 D32 -3.00427 0.00000 0.00000 -0.00001 -0.00001 -3.00428 D33 -2.98642 -0.00000 0.00000 -0.00001 -0.00001 -2.98643 D34 -0.83164 -0.00000 0.00000 -0.00001 -0.00001 -0.83165 D35 1.21776 -0.00000 0.00000 -0.00001 -0.00001 1.21776 D36 1.16959 -0.00000 0.00000 -0.00001 -0.00001 1.16958 D37 -2.95881 -0.00000 0.00000 -0.00001 -0.00001 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00001 -0.00001 -0.90942 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83357 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 -0.00000 -1.95813 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93771 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06702 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84481 0.00000 0.00000 -0.00000 -0.00000 1.84481 D64 -1.29074 -0.00000 0.00000 -0.00000 -0.00000 -1.29075 D65 -2.27493 0.00000 0.00000 -0.00000 -0.00000 -2.27493 D66 0.87270 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18639 -0.00000 0.00000 -0.00000 -0.00000 -0.18639 D68 2.96124 -0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07008 0.00000 0.00000 0.00007 0.00007 -3.07001 D90 0.07121 0.00000 0.00000 0.00007 0.00007 0.07128 D91 0.07350 0.00000 0.00000 0.00007 0.00007 0.07357 D92 -3.06839 0.00000 0.00000 0.00007 0.00007 -3.06832 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.292088D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746714 -1.564403 2.599789 2 9 0 -3.557549 -0.955208 1.729965 3 9 0 -6.923243 -0.957199 -1.512665 4 8 0 -0.782793 0.323027 -1.210271 5 7 0 -2.190491 1.985945 0.815546 6 7 0 1.565192 -1.041337 0.233713 7 7 0 -1.982644 2.729259 -0.292308 8 7 0 -3.806322 3.454626 0.810984 9 7 0 8.667009 0.761006 -1.745574 10 6 0 -1.503978 -0.181563 -0.113320 11 6 0 -0.863016 -1.542973 0.272762 12 6 0 -1.380930 0.814012 1.059688 13 6 0 -2.968596 -0.394083 -0.487065 14 6 0 -0.774498 -2.470706 -0.935627 15 6 0 0.493440 -1.360951 0.887056 16 6 0 -3.929607 -0.773113 0.443002 17 6 0 -3.407200 -0.213338 -1.795955 18 6 0 2.658354 -0.932572 1.061963 19 6 0 -5.260545 -0.969052 0.133861 20 6 0 -4.733940 -0.399449 -2.159459 21 6 0 -3.286305 2.421617 1.449534 22 6 0 2.399027 -1.179738 2.382818 23 6 0 -5.637136 -0.774513 -1.182872 24 6 0 3.955756 -0.572923 0.480569 25 6 0 -2.976696 3.597028 -0.247148 26 6 0 5.120973 -0.528736 1.253743 27 6 0 4.036981 -0.265431 -0.881516 28 6 0 6.333034 -0.185329 0.687619 29 6 0 5.244345 0.078598 -1.459337 30 6 0 6.401078 0.120829 -0.675781 31 6 0 7.651093 0.474170 -1.265750 32 1 0 -1.516348 -1.984664 1.025808 33 1 0 -0.338602 1.115796 1.145197 34 1 0 -1.705217 0.377044 1.998926 35 1 0 -0.101485 -2.047674 -1.677011 36 1 0 -1.756166 -2.607084 -1.386143 37 1 0 -0.393822 -3.444377 -0.632685 38 1 0 -1.026779 1.259151 -1.300712 39 1 0 -2.679444 0.074535 -2.539652 40 1 0 -5.971759 -1.258736 0.891655 41 1 0 -5.066906 -0.258362 -3.176685 42 1 0 -3.653753 1.967970 2.354721 43 1 0 3.073739 -1.158456 3.221087 44 1 0 -3.098694 4.356361 -1.001197 45 1 0 5.086053 -0.768880 2.306770 46 1 0 3.137225 -0.299683 -1.477148 47 1 0 7.227857 -0.154858 1.291968 48 1 0 5.298195 0.315234 -2.512083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433327 0.000000 3 F 8.724059 4.673601 0.000000 4 O 4.518665 4.240064 6.279773 0.000000 5 N 4.941221 3.369777 6.040001 2.975037 0.000000 6 N 2.557699 5.337478 8.666629 3.075648 4.858819 7 N 5.852277 4.488341 6.284009 2.841171 1.350205 8 N 7.008610 4.511436 5.880369 4.799387 2.183564 9 N 9.328493 12.824374 15.686377 9.475079 11.222527 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119201 6.344859 2.384906 3.809209 12 C 3.543393 2.883935 6.361715 2.398238 1.445138 13 C 4.970095 2.361557 4.124099 2.411432 2.822548 14 C 3.954066 4.140952 6.358517 2.807212 4.993334 15 C 1.743272 4.157599 7.805694 2.977134 4.290724 16 C 5.210168 1.351983 3.580556 3.719849 3.282639 17 C 6.197011 3.606257 3.605016 2.741939 3.624523 18 C 2.533473 6.251735 9.921508 4.310576 5.664783 19 C 6.520921 2.334081 2.340032 4.850404 4.315314 20 C 7.351539 4.101266 2.349995 4.127286 4.583655 21 C 5.785904 3.399289 5.780860 4.212626 1.338865 22 C 1.710317 5.996452 10.105891 5.029172 5.791509 23 C 7.462304 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626066 11.066765 5.110334 6.666061 25 C 6.972029 4.996921 6.157739 4.057080 2.083992 26 C 4.692397 8.702035 12.365263 6.453783 7.744233 27 C 4.963131 8.060553 11.000155 4.866681 6.835943 28 C 6.063433 9.975111 13.459789 7.382100 8.796663 29 C 6.277312 9.418797 12.211712 6.037232 8.005614 30 C 6.748423 10.301443 13.394031 7.206564 8.917274 31 C 8.171207 11.689785 14.646537 8.435422 10.172218 32 H 2.788455 2.392095 6.060862 3.295996 4.032916 33 H 3.236852 3.872032 7.397232 2.524682 2.072516 34 H 3.184685 2.297470 6.429562 3.339570 2.055345 35 H 4.386800 4.974469 6.910320 2.510428 5.181397 36 H 4.820710 3.960278 5.425570 3.092561 5.111945 37 H 3.909477 4.667681 7.042284 3.831218 5.900321 38 H 5.131437 4.526940 6.302811 0.971615 2.522103 39 H 6.390503 4.478958 4.486537 2.329439 3.892289 40 H 6.938950 2.573578 2.603267 5.817683 4.983145 41 H 8.298889 5.180633 2.589078 4.749571 5.408196 42 H 5.648169 2.990743 5.848321 4.863888 2.123798 43 H 2.442509 6.799907 11.062937 6.058429 6.586806 44 H 7.925257 5.990205 6.566787 4.655630 3.121579 45 H 4.421378 8.664830 12.603442 6.928577 7.922178 46 H 4.892389 7.452199 10.081994 3.978131 6.234188 47 H 6.760357 10.823926 14.448645 8.405955 9.670331 48 H 7.097905 9.901171 12.328076 6.218777 8.363301 6 7 8 9 10 6 N 0.000000 7 N 5.203963 0.000000 8 N 7.028520 2.251491 0.000000 9 N 7.589586 10.927081 13.014436 0.000000 10 C 3.206158 2.955341 4.401931 10.344161 0.000000 11 C 2.479790 4.452509 5.824837 10.010163 1.553489 12 C 3.578295 2.420356 3.594054 10.432324 1.543457 13 C 4.636129 3.281051 4.147201 11.760330 1.526419 14 C 2.980705 5.377091 6.881291 10.012094 2.539390 15 C 1.295247 4.924602 6.456278 8.845376 2.526140 16 C 5.505322 4.074059 4.245514 12.877038 2.557949 17 C 5.434135 3.598499 4.517676 12.113563 2.540576 18 C 1.375802 6.064810 7.816811 6.845028 4.389796 19 C 6.826850 4.960218 4.705549 14.159877 3.846171 20 C 6.768926 4.565599 4.953575 13.457465 3.829727 21 C 6.083363 2.197314 1.321087 12.483912 3.520760 22 C 2.309349 6.452565 7.902806 7.752270 4.739252 23 C 7.345164 5.140509 5.021251 14.397326 4.310281 24 C 2.448499 6.838592 8.751010 5.378752 5.505866 25 C 6.509562 1.320303 1.352110 12.077423 4.057654 26 C 3.734541 7.966566 9.785694 4.820136 6.773431 27 C 2.820550 6.749164 8.844251 4.820511 5.594586 28 C 4.865295 8.865979 10.773627 3.501915 7.877835 29 C 4.202004 7.785713 9.923028 3.501748 6.886168 30 C 5.056046 8.788501 10.840466 2.586256 7.930809 31 C 6.448514 9.941926 12.019497 1.159565 9.250589 32 H 3.318610 4.916902 5.905591 10.905045 2.132824 33 H 3.018022 2.715245 4.196058 9.464854 2.150607 34 H 3.977859 3.295395 3.911183 11.034119 2.194111 35 H 2.727892 5.317448 7.084578 9.207598 2.809713 36 H 4.013342 5.452001 6.765710 10.959735 2.750786 37 H 3.219159 6.383885 7.831065 10.050991 3.485418 38 H 3.790121 2.022814 4.123740 9.716767 1.926986 39 H 5.191691 3.547343 4.890974 11.394902 2.708208 40 H 7.568737 5.763585 5.187620 15.010924 4.704396 41 H 7.498572 5.172831 5.592571 13.845851 4.699421 42 H 6.386860 3.221634 2.148615 13.041102 3.915769 43 H 3.348707 7.281846 8.626956 7.722481 5.747007 44 H 7.239612 2.096557 2.144263 12.325276 4.891237 45 H 4.094907 8.304135 9.957395 5.620079 7.044877 46 H 2.438930 6.065591 8.218469 5.636987 4.838878 47 H 5.828509 9.780664 11.619502 3.483766 8.844235 48 H 4.828559 7.985332 10.187776 3.483555 7.229829 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054118 0.000000 15 C 1.500153 2.876374 3.848211 2.482215 0.000000 16 C 3.166331 3.065130 1.390048 3.838900 4.483981 17 C 3.538417 3.649098 1.392205 3.573093 4.871402 18 C 3.659982 4.400725 5.861060 4.259189 2.213810 19 C 4.436997 4.368968 2.443189 4.850091 5.816290 20 C 4.712473 4.803964 2.431742 4.633039 6.126274 21 C 4.793235 2.523257 3.432131 5.994414 5.376865 22 C 3.901949 4.473677 6.137171 4.769690 2.429282 23 C 5.049913 5.066337 2.783879 5.155914 6.497112 24 C 4.919832 5.544293 6.993922 5.289848 3.574053 25 C 5.581895 3.464024 3.998323 6.491615 6.157094 26 C 6.148099 6.641941 8.275848 6.581882 4.716048 27 C 5.193692 5.855530 7.017852 5.293061 4.109099 28 C 7.334742 7.787321 9.377834 7.640346 5.960095 29 C 6.552062 7.126050 8.283787 6.557415 5.490807 30 C 7.512326 8.003250 9.385709 7.633641 6.287951 31 C 8.884027 9.332770 10.683538 8.931509 7.696378 32 H 1.090418 2.802155 2.632063 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169272 2.625492 34 H 2.715771 1.085482 2.893253 4.193748 3.015125 35 H 2.153199 4.161220 3.517195 1.086993 2.720287 36 H 2.163796 4.222178 2.678749 1.088685 3.432346 37 H 2.157618 4.687471 3.994366 1.088450 2.727180 38 H 3.217847 2.427975 2.676911 3.756163 3.736620 39 H 3.718254 3.897205 2.125164 3.560894 4.885707 40 H 5.153938 5.039864 3.415770 5.640864 6.466008 41 H 5.587629 5.716927 3.413997 5.323680 6.974750 42 H 4.944642 2.859099 3.758255 6.230436 5.516789 43 H 4.933408 5.329761 7.130531 5.814568 3.485205 44 H 6.436099 4.443669 4.779955 7.212144 7.011175 45 H 6.334653 6.773672 8.533660 6.910529 4.843370 46 H 4.539810 5.299960 6.186292 4.506457 3.702073 47 H 8.272114 8.666250 10.353252 8.623399 6.853539 48 H 7.012048 7.590589 8.540705 6.864712 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618895 6.743585 0.000000 19 C 1.380346 2.780320 7.973184 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410755 4.182202 6.836649 4.138268 4.804050 22 C 6.631730 7.218612 1.368576 7.985690 8.492370 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887994 7.715244 1.466499 9.231324 9.083538 25 C 4.525757 4.135581 7.347437 5.119592 4.766201 26 C 9.090106 9.062553 2.502870 10.451025 10.430051 27 C 8.091886 7.500317 2.474429 9.379236 8.864545 28 C 10.282370 10.051920 3.768525 11.633226 11.429331 29 C 9.407747 8.663012 3.750569 10.676543 10.014233 30 C 10.429472 9.877692 4.258802 11.740393 11.245471 31 C 11.772347 11.092323 5.685474 13.067218 12.447930 32 H 2.762488 3.830831 4.305385 3.980710 4.797054 33 H 4.117812 4.453456 3.631045 5.440121 5.704009 34 H 2.948164 4.200764 4.651209 4.234478 5.202718 35 H 4.557794 3.782418 4.045014 5.573023 4.940550 36 H 3.381282 2.936644 5.318382 4.156228 3.786662 37 H 4.560102 4.568726 4.300787 5.513603 5.517177 38 H 3.949310 2.842516 4.895517 4.994764 4.151077 39 H 3.343298 1.079623 6.517513 3.859900 2.142466 40 H 2.146509 3.859154 8.637953 1.078886 3.402921 41 H 3.828910 2.159413 8.837439 3.391502 1.079592 42 H 3.353252 4.695424 7.065908 4.017474 5.210499 43 H 7.544078 8.250245 2.210291 8.889721 9.512424 44 H 5.393295 4.648544 8.085360 5.858496 5.160748 45 H 9.206290 9.448615 2.733142 10.574199 10.794255 46 H 7.338339 6.552754 2.660254 8.577059 7.901312 47 H 11.206783 11.074436 4.640916 12.568385 12.452179 48 H 9.750352 8.750779 4.615147 10.960721 10.063739 21 22 23 24 25 21 C 0.000000 22 C 6.794393 0.000000 23 C 4.761431 8.801038 0.000000 24 C 7.896431 2.531834 9.738134 0.000000 25 C 2.087146 7.657193 5.202297 8.122619 0.000000 26 C 8.912084 3.017880 11.033332 1.399100 9.211234 27 C 8.141532 3.764934 9.692189 1.398722 8.031978 28 C 9.995418 4.397609 12.129751 2.417550 10.092130 29 C 9.312532 4.943824 10.918373 2.418300 9.024093 30 C 10.181159 5.202203 12.082110 2.792497 10.010511 31 C 11.436433 6.605426 13.347026 4.219188 11.123834 32 H 4.767348 4.221320 4.829454 5.677519 5.908326 33 H 3.238324 3.780978 6.088320 4.662083 3.880035 34 H 2.642338 4.406333 5.187476 5.937547 4.126718 35 H 6.316085 4.846452 5.701626 4.826101 6.494151 36 H 5.972455 5.788611 4.296692 6.344169 6.424796 37 H 6.863817 4.692746 5.909587 5.329485 7.510077 38 H 3.744415 5.590413 5.040344 5.599563 3.221466 39 H 4.668049 7.182951 3.362987 7.318935 4.213298 40 H 4.589977 8.502933 2.156410 9.959663 5.817707 41 H 5.635134 9.353992 2.137022 9.740784 5.274011 42 H 1.077115 6.822389 4.895874 8.238519 3.143558 43 H 7.510358 1.076282 9.768399 2.937898 8.441033 44 H 3.128021 8.504404 5.727352 8.732625 1.077061 45 H 9.000583 2.719319 11.276720 2.156613 9.517960 46 H 7.565228 4.027253 8.792125 2.139464 7.353725 47 H 10.826387 5.055485 13.115519 3.397027 10.980820 48 H 9.686326 5.882191 11.069589 3.398077 9.185527 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399007 1.397775 0.000000 31 C 3.708797 3.708969 2.447011 2.446710 1.426691 32 H 6.798949 6.118260 8.060073 7.492660 8.367446 33 H 5.702914 5.016082 6.812711 6.247293 7.051895 34 H 6.926226 6.456203 8.163901 7.768209 8.540008 35 H 6.178233 4.575599 7.103720 5.757283 6.927352 36 H 7.653990 6.268855 8.694857 7.498359 8.630571 37 H 6.517096 5.458904 7.590467 6.699525 7.673541 38 H 6.893231 5.304879 7.759306 6.383248 7.540516 39 H 8.694842 6.926424 9.576407 7.997095 9.269954 40 H 11.122621 10.213014 12.353209 11.537617 12.547795 41 H 11.112815 9.388749 12.037309 10.458715 11.743635 42 H 9.189205 8.637632 10.351417 9.863716 10.662809 43 H 2.908291 4.307746 4.241278 5.305487 5.281414 44 H 9.824045 8.502538 10.603610 9.386983 10.406311 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764173 0.000000 33 H 8.370160 3.318763 0.000000 34 H 9.909999 2.561307 1.772637 0.000000 35 H 8.162799 3.051400 4.246013 4.686548 0.000000 36 H 9.899754 2.502484 4.719852 4.512904 1.770738 37 H 8.970866 2.478190 4.894802 4.821659 1.768292 38 H 8.713373 4.021779 2.544919 3.482241 3.454397 39 H 10.416454 4.278504 4.487970 4.651808 3.448738 40 H 13.901059 4.516155 6.118426 4.701617 6.456050 41 H 12.881605 5.766067 6.551628 6.204163 5.486899 42 H 11.964062 4.685917 3.630340 2.540555 6.708119 43 H 6.614328 5.154684 4.596261 5.166223 5.904585 44 H 11.432380 6.842599 4.767219 5.174695 7.102932 45 H 4.570285 6.834522 5.859022 6.894147 6.664561 46 H 4.584598 5.546141 4.578389 5.999191 3.685737 47 H 2.667719 8.937569 7.673813 8.976777 8.131226 48 H 2.667346 8.015248 6.766837 8.330715 5.952917 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935362 4.792709 0.000000 39 H 3.061716 4.609049 2.381089 0.000000 40 H 4.977713 6.181749 5.966494 4.938706 0.000000 41 H 4.436613 6.201640 4.705820 2.493312 4.286128 42 H 6.206932 6.988937 4.556929 5.337532 4.233833 43 H 6.830305 5.665772 6.565496 8.234409 9.341164 44 H 7.102121 8.264602 3.738349 4.569096 6.585340 45 H 7.989528 6.769617 7.381975 9.192502 11.158750 46 H 5.410882 4.803176 4.449721 5.924743 9.460686 47 H 9.690116 8.521456 8.767008 10.624902 13.251742 48 H 7.718270 7.075723 6.508739 7.981316 11.877486 41 42 43 44 45 41 H 0.000000 42 H 6.127806 0.000000 43 H 10.392870 7.468887 0.000000 44 H 5.468296 4.156282 9.291922 0.000000 45 H 11.550389 9.158430 2.244360 10.207880 0.000000 46 H 8.378418 8.120519 4.776498 7.796920 4.282069 47 H 13.082078 11.137561 4.688859 11.499885 2.448300 48 H 10.402212 10.322532 6.323702 9.440404 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900746 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063159064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664996966 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 2314 2228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2686 1512. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000612 -0.000003304 -0.000002035 2 9 0.000000376 -0.000003316 -0.000000864 3 9 0.000000195 0.000000026 -0.000000489 4 8 -0.000000231 0.000001362 0.000000674 5 7 -0.000000673 -0.000001766 0.000003113 6 7 0.000000339 0.000000193 -0.000001324 7 7 -0.000000769 -0.000000283 0.000003871 8 7 -0.000000831 -0.000002386 0.000005220 9 7 -0.000000507 0.000004813 0.000000428 10 6 0.000000091 -0.000000297 -0.000000060 11 6 0.000000354 -0.000000493 -0.000001839 12 6 -0.000000189 -0.000001757 0.000001355 13 6 -0.000000059 -0.000000224 -0.000000069 14 6 0.000000631 0.000000930 -0.000003162 15 6 0.000000539 -0.000001056 -0.000001732 16 6 0.000000127 -0.000001778 -0.000000543 17 6 -0.000000076 0.000001391 0.000000194 18 6 0.000000237 -0.000000666 -0.000001428 19 6 0.000000465 -0.000001667 -0.000000629 20 6 -0.000000161 0.000001478 0.000000016 21 6 -0.000000556 -0.000002865 0.000003711 22 6 0.000000565 -0.000002496 -0.000001619 23 6 -0.000000050 -0.000000072 -0.000000466 24 6 0.000000279 0.000000502 -0.000000953 25 6 -0.000001200 -0.000000355 0.000005092 26 6 0.000000135 -0.000000212 -0.000001033 27 6 -0.000000066 0.000002305 -0.000000622 28 6 -0.000000028 0.000000829 -0.000000303 29 6 -0.000000477 0.000003397 -0.000000312 30 6 -0.000000182 0.000002766 -0.000000367 31 6 0.000000169 0.000003994 -0.000000133 32 1 0.000000646 -0.000001810 -0.000002353 33 1 -0.000000244 -0.000001623 0.000001662 34 1 0.000000043 -0.000003185 0.000000741 35 1 0.000000417 0.000002201 -0.000002572 36 1 0.000000627 0.000001340 -0.000003167 37 1 0.000000905 0.000000731 -0.000004424 38 1 -0.000000516 0.000001428 0.000001894 39 1 -0.000000252 0.000002609 0.000000467 40 1 0.000000399 -0.000002912 -0.000001035 41 1 -0.000000247 0.000002766 0.000000215 42 1 -0.000000344 -0.000004146 0.000002988 43 1 0.000000589 -0.000003384 -0.000001696 44 1 -0.000001364 0.000000456 0.000006167 45 1 0.000000430 -0.000001585 -0.000001385 46 1 -0.000000038 0.000002854 -0.000000524 47 1 0.000000206 0.000000390 -0.000000701 48 1 -0.000000312 0.000004878 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006167 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000059 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 104 DE= 1.50D-11 DEPred=-1.29D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 1 Eigenvalues --- 0.00098 0.00228 0.00328 0.00347 0.00639 Eigenvalues --- 0.00856 0.00991 0.01286 0.01491 0.01600 Eigenvalues --- 0.01756 0.01876 0.01963 0.02122 0.02126 Eigenvalues --- 0.02181 0.02189 0.02210 0.02230 0.02236 Eigenvalues --- 0.02245 0.02247 0.02258 0.02285 0.02304 Eigenvalues --- 0.02310 0.02316 0.02321 0.02334 0.02507 Eigenvalues --- 0.02544 0.02662 0.03183 0.03285 0.04078 Eigenvalues --- 0.04945 0.05201 0.05205 0.05500 0.05660 Eigenvalues --- 0.05677 0.05749 0.06009 0.06504 0.06637 Eigenvalues --- 0.07469 0.08275 0.08468 0.09388 0.12417 Eigenvalues --- 0.14791 0.15303 0.15474 0.15947 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16018 Eigenvalues --- 0.16037 0.16082 0.16096 0.16538 0.17284 Eigenvalues --- 0.18145 0.20071 0.20516 0.21918 0.22196 Eigenvalues --- 0.22667 0.22844 0.23074 0.24019 0.24081 Eigenvalues --- 0.24252 0.24700 0.24779 0.24985 0.25064 Eigenvalues --- 0.25242 0.25867 0.26781 0.27101 0.27987 Eigenvalues --- 0.28742 0.29513 0.29965 0.30714 0.32593 Eigenvalues --- 0.33228 0.33513 0.34186 0.34752 0.34978 Eigenvalues --- 0.35022 0.35063 0.35355 0.35487 0.35814 Eigenvalues --- 0.35935 0.35951 0.35982 0.36032 0.36067 Eigenvalues --- 0.36150 0.36374 0.36507 0.36603 0.36822 Eigenvalues --- 0.37529 0.41603 0.42480 0.42716 0.43121 Eigenvalues --- 0.43572 0.44903 0.45746 0.46507 0.46989 Eigenvalues --- 0.47214 0.47510 0.48018 0.48218 0.48432 Eigenvalues --- 0.48703 0.49746 0.50364 0.51103 0.53079 Eigenvalues --- 0.53573 0.53837 0.56022 0.57084 0.61891 Eigenvalues --- 0.65485 0.66440 1.28541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-3.72548179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.81989862D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.88953 0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30988 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01145 0.00000 0.00000 0.00001 0.00001 -1.01144 D11 1.06431 0.00000 0.00000 0.00001 0.00001 1.06432 D12 3.13146 0.00000 0.00000 0.00001 0.00001 3.13146 D13 1.97095 0.00000 0.00000 0.00001 0.00001 1.97096 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16933 0.00000 0.00000 0.00001 0.00001 -0.16932 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00001 -0.00001 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92528 0.00000 0.00000 0.00001 0.00001 -0.92527 D31 1.22950 0.00000 0.00000 0.00001 0.00001 1.22951 D32 -3.00428 -0.00000 0.00000 0.00001 0.00001 -3.00427 D33 -2.98643 0.00000 0.00000 0.00001 0.00001 -2.98642 D34 -0.83165 0.00000 0.00000 0.00001 0.00001 -0.83164 D35 1.21776 0.00000 0.00000 0.00001 0.00001 1.21776 D36 1.16958 0.00000 0.00000 0.00001 0.00001 1.16959 D37 -2.95882 0.00000 0.00000 0.00001 0.00001 -2.95881 D38 -0.90942 -0.00000 0.00000 0.00001 0.00001 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83357 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04001 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 -0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95813 -0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93771 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06702 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84481 -0.00000 0.00000 -0.00000 -0.00000 1.84481 D64 -1.29075 -0.00000 0.00000 0.00000 0.00000 -1.29075 D65 -2.27493 -0.00000 0.00000 -0.00000 -0.00000 -2.27493 D66 0.87269 0.00000 0.00000 0.00000 0.00000 0.87269 D67 -0.18639 -0.00000 0.00000 -0.00000 -0.00000 -0.18639 D68 2.96123 0.00000 0.00000 0.00000 0.00000 2.96123 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13990 -0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 0.00000 -0.00008 -0.00008 -3.07009 D90 0.07128 -0.00000 0.00000 -0.00008 -0.00008 0.07120 D91 0.07357 -0.00000 0.00000 -0.00008 -0.00008 0.07349 D92 -3.06832 -0.00000 0.00000 -0.00008 -0.00008 -3.06840 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D105 3.14043 -0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.838413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746707 -1.564426 2.599769 2 9 0 -3.557541 -0.955214 1.729963 3 9 0 -6.923255 -0.957182 -1.512647 4 8 0 -0.782800 0.323031 -1.210282 5 7 0 -2.190483 1.985939 0.815555 6 7 0 1.565191 -1.041340 0.233699 7 7 0 -1.982649 2.729255 -0.292298 8 7 0 -3.806306 3.454627 0.811023 9 7 0 8.667019 0.761007 -1.745552 10 6 0 -1.503980 -0.181565 -0.113331 11 6 0 -0.863017 -1.542978 0.272739 12 6 0 -1.380922 0.814002 1.059683 13 6 0 -2.968600 -0.394080 -0.487068 14 6 0 -0.774499 -2.470701 -0.935657 15 6 0 0.493438 -1.360962 0.887036 16 6 0 -3.929607 -0.773112 0.443003 17 6 0 -3.407212 -0.213328 -1.795955 18 6 0 2.658350 -0.932577 1.061953 19 6 0 -5.260547 -0.969046 0.133868 20 6 0 -4.733954 -0.399435 -2.159452 21 6 0 -3.286285 2.421613 1.449562 22 6 0 2.399019 -1.179753 2.382806 23 6 0 -5.637145 -0.774501 -1.182861 24 6 0 3.955754 -0.572923 0.480566 25 6 0 -2.976695 3.597030 -0.247121 26 6 0 5.120952 -0.528651 1.253765 27 6 0 4.037002 -0.265515 -0.881535 28 6 0 6.333016 -0.185243 0.687646 29 6 0 5.244369 0.078514 -1.459351 30 6 0 6.401083 0.120829 -0.675772 31 6 0 7.651101 0.474170 -1.265734 32 1 0 -1.516349 -1.984675 1.025782 33 1 0 -0.338593 1.115784 1.145186 34 1 0 -1.705202 0.377029 1.998921 35 1 0 -0.101483 -2.047664 -1.677036 36 1 0 -1.756166 -2.607071 -1.386177 37 1 0 -0.393827 -3.444376 -0.632723 38 1 0 -1.026786 1.259155 -1.300718 39 1 0 -2.679459 0.074547 -2.539654 40 1 0 -5.971757 -1.258732 0.891666 41 1 0 -5.066925 -0.258342 -3.176675 42 1 0 -3.653722 1.967964 2.354751 43 1 0 3.073729 -1.158482 3.221077 44 1 0 -3.098701 4.356366 -1.001165 45 1 0 5.086015 -0.768721 2.306808 46 1 0 3.137260 -0.299831 -1.477186 47 1 0 7.227824 -0.154705 1.292015 48 1 0 5.298235 0.315083 -2.512111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433312 0.000000 3 F 8.724048 4.673601 0.000000 4 O 4.518669 4.240064 6.279774 0.000000 5 N 4.941213 3.369773 6.040001 2.975038 0.000000 6 N 2.557699 5.337472 8.666633 3.075654 4.858813 7 N 5.852276 4.488334 6.284000 2.841170 1.350205 8 N 7.008597 4.511434 5.880380 4.799392 2.183564 9 N 9.328494 12.824371 15.686397 9.475095 11.222526 10 C 3.786661 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543386 2.883934 6.361716 2.398238 1.445137 13 C 4.970088 2.361557 4.124099 2.411433 2.822549 14 C 3.954066 4.140960 6.358526 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210156 1.351983 3.580555 3.719849 3.282637 17 C 6.197006 3.606257 3.605016 2.741939 3.624526 18 C 2.533474 6.251724 9.921508 4.310582 5.664771 19 C 6.520907 2.334081 2.340032 4.850404 4.315313 20 C 7.351532 4.101266 2.349995 4.127287 4.583657 21 C 5.785889 3.399290 5.780872 4.212631 1.338865 22 C 1.710317 5.996435 10.105884 5.029177 5.791495 23 C 7.462294 3.583567 1.340227 4.976947 4.846976 24 C 3.971408 7.626057 11.066770 5.110342 6.666050 25 C 6.972024 4.996916 6.157738 4.057083 2.083992 26 C 4.692396 8.702009 12.365257 6.453772 7.744177 27 C 4.963133 8.060564 11.000179 4.866718 6.835987 28 C 6.063432 9.975089 13.459788 7.382094 8.796615 29 C 6.277313 9.418807 12.211739 6.037266 8.005653 30 C 6.748424 10.301438 13.394045 7.206578 8.917270 31 C 8.171208 11.689782 14.646555 8.435437 10.172216 32 H 2.788452 2.392096 6.060857 3.295995 4.032918 33 H 3.236852 3.872032 7.397232 2.524680 2.072516 34 H 3.184670 2.297471 6.429565 3.339570 2.055345 35 H 4.386799 4.974478 6.910336 2.510428 5.181398 36 H 4.820710 3.960292 5.425581 3.092552 5.111946 37 H 3.909480 4.667686 7.042288 3.831217 5.900322 38 H 5.131440 4.526939 6.302809 0.971615 2.522105 39 H 6.390501 4.478958 4.486537 2.329439 3.892293 40 H 6.938935 2.573578 2.603267 5.817683 4.983143 41 H 8.298884 5.180633 2.589078 4.749571 5.408199 42 H 5.648149 2.990750 5.848341 4.863894 2.123798 43 H 2.442508 6.799889 11.062927 6.058435 6.586793 44 H 7.925254 5.990198 6.566781 4.655633 3.121579 45 H 4.421377 8.664791 12.603425 6.928552 7.922084 46 H 4.892393 7.452228 10.082030 3.978199 6.234281 47 H 6.760356 10.823895 14.448637 8.405939 9.670257 48 H 7.097907 9.901193 12.328115 6.218827 8.363374 6 7 8 9 10 6 N 0.000000 7 N 5.203963 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589588 10.927093 13.014435 0.000000 10 C 3.206158 2.955339 4.401935 10.344168 0.000000 11 C 2.479791 4.452507 5.824840 10.010167 1.553489 12 C 3.578286 2.420356 3.594053 10.432319 1.543457 13 C 4.636131 3.281045 4.147209 11.760342 1.526419 14 C 2.980708 5.377088 6.881298 10.012100 2.539390 15 C 1.295247 4.924602 6.456274 8.845378 2.526141 16 C 5.505321 4.074051 4.245518 12.877045 2.557949 17 C 5.434141 3.598494 4.517689 12.113584 2.540576 18 C 1.375802 6.064807 7.816796 6.845029 4.389795 19 C 6.826851 4.960209 4.705554 14.159887 3.846171 20 C 6.768932 4.565593 4.953589 13.457489 3.829727 21 C 6.083354 2.197314 1.321087 12.483904 3.520765 22 C 2.309349 6.452561 7.902788 7.752272 4.739249 23 C 7.345168 5.140501 5.021262 14.397344 4.310281 24 C 2.448499 6.838592 8.750997 5.378754 5.505867 25 C 6.509561 1.320303 1.352110 12.077433 4.057655 26 C 3.734544 7.966518 9.785625 4.820136 6.773414 27 C 2.820549 6.749225 8.844303 4.820512 5.594610 28 C 4.865298 8.865939 10.773567 3.501916 7.877822 29 C 4.202003 7.785770 9.923077 3.501749 6.886190 30 C 5.056048 8.788509 10.840460 2.586257 7.930813 31 C 6.448517 9.941937 12.019494 1.159565 9.250596 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018010 2.715248 4.196056 9.464844 2.150606 34 H 3.977845 3.295395 3.911183 11.034106 2.194112 35 H 2.727893 5.317447 7.084587 9.207604 2.809715 36 H 4.013344 5.451995 6.765719 10.959740 2.750785 37 H 3.219165 6.383883 7.831070 10.050998 3.485418 38 H 3.790126 2.022814 4.123746 9.716784 1.926986 39 H 5.191699 3.547341 4.890988 11.394928 2.708208 40 H 7.568736 5.763575 5.187623 15.010930 4.704396 41 H 7.498580 5.172826 5.592588 13.845881 4.699421 42 H 6.386848 3.221634 2.148615 13.041085 3.915776 43 H 3.348707 7.281844 8.626935 7.722483 5.747004 44 H 7.239614 2.096558 2.144263 12.325295 4.891238 45 H 4.094912 8.304047 9.957280 5.620079 7.044846 46 H 2.438927 6.065706 8.218575 5.636988 4.838925 47 H 5.828513 9.780597 11.619408 3.483766 8.844213 48 H 4.828558 7.985428 10.187867 3.483556 7.229864 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400712 5.861059 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816287 20 C 4.712472 4.803965 2.431742 4.633044 6.126275 21 C 4.793237 2.523257 3.432140 5.994420 5.376859 22 C 3.901948 4.473664 6.137165 4.769693 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497111 24 C 4.919833 5.544281 6.993925 5.289853 3.574054 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148102 6.641894 8.275836 6.581905 4.716049 27 C 5.193693 5.855560 7.017876 5.293044 4.109099 28 C 7.334745 7.787281 9.377826 7.640367 5.960096 29 C 6.552063 7.126075 8.283811 6.557402 5.490807 30 C 7.512329 8.003243 9.385718 7.633646 6.287953 31 C 8.884031 9.332764 10.683549 8.931515 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169268 2.625488 34 H 2.715770 1.085482 2.893255 4.193748 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640874 6.466004 41 H 5.587628 5.716929 3.413997 5.323684 6.974751 42 H 4.944646 2.859099 3.758268 6.230446 5.516781 43 H 4.933407 5.329750 7.130525 5.814570 3.485204 44 H 6.436099 4.443670 4.779954 7.212146 7.011177 45 H 6.334658 6.773597 8.533635 6.910568 4.843374 46 H 4.539810 5.300029 6.186335 4.506417 3.702073 47 H 8.272118 8.666191 10.353236 8.623429 6.853541 48 H 7.012048 7.590638 8.540742 6.864685 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410761 4.182215 6.836631 4.138276 4.804065 22 C 6.631719 7.218611 1.368576 7.985679 8.492368 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715253 1.466499 9.231323 9.083547 25 C 4.525754 4.135585 7.347431 5.119588 4.766204 26 C 9.090089 9.062549 2.502870 10.451011 10.430048 27 C 8.091904 7.500347 2.474430 9.379254 8.864573 28 C 10.282357 10.051920 3.768526 11.633216 11.429334 29 C 9.407765 8.663043 3.750570 10.676562 10.014264 30 C 10.429475 9.877708 4.258804 11.740399 11.245489 31 C 11.772353 11.092343 5.685475 13.067227 12.447951 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117812 4.453456 3.631030 5.440121 5.704009 34 H 2.948166 4.200767 4.651189 4.234479 5.202720 35 H 4.557805 3.782429 4.045017 5.573036 4.940564 36 H 3.381294 2.936643 5.318386 4.156242 3.786665 37 H 4.560107 4.568726 4.300796 5.513609 5.517179 38 H 3.949309 2.842515 4.895522 4.994762 4.151076 39 H 3.343298 1.079623 6.517521 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353266 4.695441 7.065884 4.017491 5.210519 43 H 7.544065 8.250243 2.210291 8.889707 9.512421 44 H 5.393289 4.648546 8.085358 5.858489 5.160748 45 H 9.206260 9.448599 2.733143 10.574173 10.794241 46 H 7.338374 6.552802 2.660254 8.577092 7.901355 47 H 11.206761 11.074429 4.640916 12.568367 12.452174 48 H 9.750382 8.750823 4.615148 10.960752 10.063783 21 22 23 24 25 21 C 0.000000 22 C 6.794371 0.000000 23 C 4.761443 8.801031 0.000000 24 C 7.896413 2.531834 9.738139 0.000000 25 C 2.087147 7.657184 5.202296 8.122616 0.000000 26 C 8.912016 3.017878 11.033324 1.399100 9.211177 27 C 8.141573 3.764936 9.692213 1.398722 8.032040 28 C 9.995358 4.397607 12.129748 2.417551 10.092081 29 C 9.312569 4.943826 10.918398 2.418300 9.024153 30 C 10.181147 5.202204 12.082123 2.792498 10.010516 31 C 11.436424 6.605427 13.347042 4.219189 11.123842 32 H 4.767351 4.221318 4.829450 5.677519 5.908326 33 H 3.238322 3.780968 6.088320 4.662067 3.880036 34 H 2.642337 4.406311 5.187478 5.937528 4.126718 35 H 6.316093 4.846453 5.701641 4.826105 6.494157 36 H 5.972466 5.788613 4.296702 6.344173 6.424796 37 H 6.863822 4.692752 5.909591 5.329494 7.510079 38 H 3.744420 5.590417 5.040343 5.599571 3.221470 39 H 4.668062 7.182954 3.362987 7.318948 4.213305 40 H 4.589983 8.502919 2.156410 9.959659 5.817702 41 H 5.635149 9.353992 2.137022 9.740797 5.274016 42 H 1.077115 6.822359 4.895894 8.238495 3.143558 43 H 7.510335 1.076282 9.768390 2.937898 8.441025 44 H 3.128021 8.504399 5.727347 8.732626 1.077061 45 H 9.000474 2.719314 11.276701 2.156614 9.517858 46 H 7.565319 4.027258 8.792163 2.139464 7.353845 47 H 10.826298 5.055482 13.115509 3.397027 10.980740 48 H 9.686399 5.882194 11.069627 3.398077 9.185631 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421635 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798952 6.118258 8.060076 7.492659 8.367447 33 H 5.702858 5.016115 6.812663 6.247319 7.051883 34 H 6.926175 6.456221 8.163856 7.768223 8.539993 35 H 6.178254 4.575580 7.103740 5.757269 6.927356 36 H 7.654011 6.268839 8.694876 7.498347 8.630576 37 H 6.517137 5.458874 7.590503 6.699501 7.673548 38 H 6.893208 5.304930 7.759289 6.383296 7.540530 39 H 8.694842 6.926459 9.576412 7.997131 9.269975 40 H 11.122604 10.213030 12.353196 11.537633 12.547798 41 H 11.112817 9.388781 12.037317 10.458750 11.743658 42 H 9.189133 8.637662 10.351352 9.863742 10.662790 43 H 2.908286 4.307750 4.241275 5.305491 5.281416 44 H 9.823991 8.502608 10.603565 9.387053 10.406323 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862375 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370150 3.318767 0.000000 34 H 9.909986 2.561310 1.772637 0.000000 35 H 8.162804 3.051400 4.246006 4.686546 0.000000 36 H 9.899759 2.502486 4.719848 4.512908 1.770738 37 H 8.970873 2.478189 4.894800 4.821658 1.768292 38 H 8.713389 4.021779 2.544919 3.482242 3.454397 39 H 10.416479 4.278499 4.487970 4.651810 3.448746 40 H 13.901064 4.516153 6.118426 4.701619 6.456064 41 H 12.881633 5.766061 6.551628 6.204166 5.486912 42 H 11.964044 4.685923 3.630336 2.540555 6.708128 43 H 6.614330 5.154681 4.596253 5.166202 5.904585 44 H 11.432396 6.842598 4.767220 5.174696 7.102938 45 H 4.570285 6.834529 5.858933 6.894068 6.664597 46 H 4.584599 5.546137 4.578467 5.999242 3.685691 47 H 2.667720 8.937574 7.673745 8.976715 8.131254 48 H 2.667347 8.015244 6.766888 8.330749 5.952889 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061708 4.609047 2.381089 0.000000 40 H 4.977729 6.181756 5.966493 4.938706 0.000000 41 H 4.436613 6.201641 4.705819 2.493313 4.286128 42 H 6.206949 6.988944 4.556935 5.337548 4.233848 43 H 6.830307 5.665777 6.565502 8.234412 9.341147 44 H 7.102119 8.264603 3.738352 4.569101 6.585331 45 H 7.989563 6.769685 7.381928 9.192491 11.158721 46 H 5.410847 4.803109 4.449816 5.924797 9.460716 47 H 9.690144 8.521509 8.766975 10.624899 13.251720 48 H 7.718245 7.075677 6.508813 7.981367 11.877513 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392869 7.468854 0.000000 44 H 5.468298 4.156283 9.291919 0.000000 45 H 11.550380 9.158316 2.244348 10.207781 0.000000 46 H 8.378463 8.120596 4.776504 7.797049 4.282069 47 H 13.082079 11.137467 4.688854 11.499806 2.448298 48 H 10.402260 10.322592 6.323707 9.440523 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900751 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4061654446 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3663492434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000001 -0.000002 0.000002 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2432. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 991. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000003285 -0.000001976 2 9 0.000000410 -0.000003348 -0.000000832 3 9 0.000000138 0.000000010 -0.000000507 4 8 -0.000000159 0.000001325 0.000000573 5 7 -0.000000460 -0.000001957 0.000002817 6 7 0.000000372 0.000000071 -0.000001407 7 7 -0.000000726 -0.000000087 0.000004012 8 7 -0.000000985 -0.000002065 0.000004933 9 7 -0.000000376 0.000004816 0.000000347 10 6 0.000000054 -0.000000235 0.000000070 11 6 0.000000426 -0.000000681 -0.000001803 12 6 -0.000000170 -0.000001755 0.000001351 13 6 0.000000076 -0.000000202 -0.000000159 14 6 0.000000591 0.000001002 -0.000003098 15 6 0.000000421 -0.000000949 -0.000001729 16 6 0.000000171 -0.000001745 -0.000000467 17 6 -0.000000169 0.000001399 0.000000069 18 6 0.000000241 -0.000000665 -0.000001365 19 6 0.000000291 -0.000001697 -0.000000669 20 6 -0.000000094 0.000001500 0.000000039 21 6 -0.000000564 -0.000002724 0.000003649 22 6 0.000000596 -0.000002447 -0.000001693 23 6 0.000000074 -0.000000050 -0.000000459 24 6 0.000000191 0.000000488 -0.000000953 25 6 -0.000001282 -0.000000644 0.000005344 26 6 0.000000243 -0.000000207 -0.000001028 27 6 -0.000000029 0.000002377 -0.000000631 28 6 0.000000133 0.000000885 -0.000000649 29 6 -0.000000230 0.000003473 -0.000000243 30 6 -0.000000156 0.000002713 -0.000000231 31 6 -0.000000309 0.000003917 0.000000112 32 1 0.000000623 -0.000001812 -0.000002399 33 1 -0.000000252 -0.000001631 0.000001680 34 1 0.000000030 -0.000003168 0.000000752 35 1 0.000000427 0.000002206 -0.000002610 36 1 0.000000608 0.000001339 -0.000003178 37 1 0.000000903 0.000000735 -0.000004419 38 1 -0.000000566 0.000001424 0.000001925 39 1 -0.000000277 0.000002608 0.000000487 40 1 0.000000407 -0.000002921 -0.000001003 41 1 -0.000000235 0.000002758 0.000000235 42 1 -0.000000408 -0.000004224 0.000003122 43 1 0.000000612 -0.000003425 -0.000001690 44 1 -0.000001351 0.000000379 0.000006237 45 1 0.000000391 -0.000001625 -0.000001338 46 1 -0.000000044 0.000002888 -0.000000540 47 1 0.000000126 0.000000343 -0.000000731 48 1 -0.000000343 0.000004892 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000039 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 105 DE= -2.32D-11 DEPred=-1.84D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 1 Eigenvalues --- 0.00097 0.00237 0.00320 0.00347 0.00636 Eigenvalues --- 0.00861 0.00992 0.01290 0.01502 0.01597 Eigenvalues --- 0.01768 0.01876 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02210 0.02231 0.02236 Eigenvalues --- 0.02244 0.02247 0.02258 0.02285 0.02306 Eigenvalues --- 0.02312 0.02316 0.02321 0.02334 0.02509 Eigenvalues --- 0.02545 0.02661 0.03176 0.03281 0.04081 Eigenvalues --- 0.04944 0.05173 0.05214 0.05518 0.05671 Eigenvalues --- 0.05699 0.05751 0.06012 0.06523 0.06633 Eigenvalues --- 0.07480 0.08270 0.08486 0.09353 0.12399 Eigenvalues --- 0.14802 0.15227 0.15502 0.15942 0.15988 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16018 Eigenvalues --- 0.16035 0.16080 0.16097 0.16574 0.17289 Eigenvalues --- 0.18113 0.20082 0.20581 0.21897 0.22179 Eigenvalues --- 0.22678 0.22811 0.23089 0.24019 0.24102 Eigenvalues --- 0.24256 0.24641 0.24776 0.24984 0.25058 Eigenvalues --- 0.25234 0.25875 0.26807 0.27069 0.27987 Eigenvalues --- 0.28774 0.29519 0.29948 0.30590 0.32538 Eigenvalues --- 0.33199 0.33518 0.34144 0.34742 0.34980 Eigenvalues --- 0.35020 0.35061 0.35355 0.35494 0.35813 Eigenvalues --- 0.35936 0.35948 0.35980 0.36033 0.36068 Eigenvalues --- 0.36151 0.36359 0.36503 0.36598 0.36824 Eigenvalues --- 0.37469 0.41545 0.42431 0.42706 0.43118 Eigenvalues --- 0.43566 0.44909 0.45647 0.46477 0.47010 Eigenvalues --- 0.47228 0.47520 0.48076 0.48205 0.48442 Eigenvalues --- 0.48719 0.49726 0.50410 0.51095 0.52987 Eigenvalues --- 0.53572 0.53830 0.56012 0.57067 0.61918 Eigenvalues --- 0.65498 0.66367 1.28509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.71280751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47442 0.52558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 0.00000 -0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26841 0.00000 -0.00000 0.00000 -0.00000 2.26841 A6 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 -0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 -0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 -0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 -0.00000 0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 -0.00000 -0.00000 0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 -0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 0.00000 2.11347 A50 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 -0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00001 0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00001 0.00000 1.06432 D12 3.13146 0.00000 -0.00000 0.00001 0.00000 3.13147 D13 1.97096 -0.00000 -0.00001 0.00001 0.00000 1.97096 D14 -2.23646 0.00000 -0.00001 0.00001 0.00000 -2.23646 D15 -0.16932 0.00000 -0.00001 0.00001 0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D30 -0.92527 0.00000 -0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 0.00001 0.00000 1.22951 D32 -3.00427 0.00000 -0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00001 0.00000 -0.83164 D35 1.21776 0.00000 -0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 -0.00000 0.00001 0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 0.00001 0.00000 -2.95881 D38 -0.90941 0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 -0.00000 0.00000 0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 -0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 -0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 -0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 -0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 -0.00000 -0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 -0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 -0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 0.00000 0.00000 -1.02362 D63 1.84481 0.00000 0.00000 0.00001 0.00001 1.84482 D64 -1.29075 0.00000 -0.00000 0.00001 0.00001 -1.29074 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 -0.00000 -0.00000 0.00001 0.00001 0.87270 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96123 -0.00000 -0.00000 0.00001 0.00001 2.96124 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 -0.00000 0.00000 0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 -0.00000 0.00000 0.00000 3.13576 D78 -0.00300 0.00000 -0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 -0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 -0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07009 0.00000 0.00004 0.00000 0.00004 -3.07005 D90 0.07120 0.00000 0.00004 0.00000 0.00004 0.07125 D91 0.07349 0.00000 0.00004 0.00000 0.00004 0.07354 D92 -3.06840 0.00000 0.00004 0.00000 0.00004 -3.06835 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.702429D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564434 2.599774 2 9 0 -3.557541 -0.955198 1.729968 3 9 0 -6.923256 -0.957182 -1.512640 4 8 0 -0.782797 0.323017 -1.210288 5 7 0 -2.190475 1.985941 0.815540 6 7 0 1.565189 -1.041342 0.233705 7 7 0 -1.982642 2.729249 -0.292319 8 7 0 -3.806294 3.454636 0.811003 9 7 0 8.667007 0.761036 -1.745550 10 6 0 -1.503978 -0.181570 -0.113332 11 6 0 -0.863019 -1.542982 0.272747 12 6 0 -1.380917 0.814005 1.059675 13 6 0 -2.968599 -0.394083 -0.487068 14 6 0 -0.774502 -2.470712 -0.935644 15 6 0 0.493436 -1.360965 0.887043 16 6 0 -3.929607 -0.773105 0.443007 17 6 0 -3.407210 -0.213342 -1.795956 18 6 0 2.658349 -0.932582 1.061958 19 6 0 -5.260547 -0.969038 0.133875 20 6 0 -4.733953 -0.399447 -2.159451 21 6 0 -3.286274 2.421625 1.449548 22 6 0 2.399021 -1.179762 2.382810 23 6 0 -5.637145 -0.774502 -1.182856 24 6 0 3.955751 -0.572924 0.480570 25 6 0 -2.976685 3.597027 -0.247145 26 6 0 5.120959 -0.528701 1.253756 27 6 0 4.036986 -0.265460 -0.881520 28 6 0 6.333021 -0.185286 0.687637 29 6 0 5.244350 0.078576 -1.459336 30 6 0 6.401075 0.120844 -0.675769 31 6 0 7.651090 0.474193 -1.265731 32 1 0 -1.516353 -1.984673 1.025792 33 1 0 -0.338587 1.115784 1.145176 34 1 0 -1.705198 0.377038 1.998916 35 1 0 -0.101484 -2.047683 -1.677025 36 1 0 -1.756169 -2.607083 -1.386164 37 1 0 -0.393833 -3.444387 -0.632703 38 1 0 -1.026784 1.259140 -1.300730 39 1 0 -2.679457 0.074525 -2.539657 40 1 0 -5.971758 -1.258715 0.891674 41 1 0 -5.066924 -0.258362 -3.176675 42 1 0 -3.653709 1.967983 2.354742 43 1 0 3.073731 -1.158489 3.221080 44 1 0 -3.098691 4.356358 -1.001194 45 1 0 5.086031 -0.768818 2.306789 46 1 0 3.137237 -0.299739 -1.477161 47 1 0 7.227836 -0.154786 1.291996 48 1 0 5.298208 0.315190 -2.512087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724050 4.673601 0.000000 4 O 4.518676 4.240064 6.279773 0.000000 5 N 4.941225 3.369770 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666631 3.075651 4.858805 7 N 5.852288 4.488330 6.283998 2.841170 1.350205 8 N 7.008608 4.511431 5.880383 4.799394 2.183564 9 N 9.328493 12.824362 15.686389 9.475081 11.222499 10 C 3.786667 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384906 3.809208 12 C 3.543397 2.883932 6.361716 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822548 14 C 3.954062 4.140963 6.358527 2.807209 4.993334 15 C 1.743271 4.157594 7.805693 2.977140 4.290720 16 C 5.210160 1.351983 3.580555 3.719849 3.282636 17 C 6.197010 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251722 9.921507 4.310582 5.664768 19 C 6.520910 2.334081 2.340032 4.850404 4.315311 20 C 7.351535 4.101266 2.349995 4.127287 4.583659 21 C 5.785899 3.399288 5.780876 4.212632 1.338865 22 C 1.710317 5.996437 10.105885 5.029181 5.791501 23 C 7.462297 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626054 11.066767 5.110338 6.666041 25 C 6.972036 4.996911 6.157736 4.057084 2.083992 26 C 4.692396 8.702014 12.365260 6.453780 7.744193 27 C 4.963132 8.060549 11.000168 4.866693 6.835941 28 C 6.063432 9.975091 13.459789 7.382097 8.796623 29 C 6.277312 9.418792 12.211727 6.037242 8.005606 30 C 6.748423 10.301431 13.394039 7.206567 8.917249 31 C 8.171208 11.689773 14.646548 8.435425 10.172192 32 H 2.788452 2.392098 6.060856 3.295995 4.032917 33 H 3.236865 3.872030 7.397232 2.524681 2.072516 34 H 3.184680 2.297469 6.429564 3.339570 2.055345 35 H 4.386795 4.974480 6.910339 2.510428 5.181398 36 H 4.820707 3.960296 5.425583 3.092551 5.111946 37 H 3.909471 4.667689 7.042289 3.831217 5.900321 38 H 5.131450 4.526937 6.302806 0.971615 2.522106 39 H 6.390505 4.478958 4.486537 2.329440 3.892296 40 H 6.938938 2.573578 2.603267 5.817683 4.983141 41 H 8.298886 5.180634 2.589078 4.749571 5.408201 42 H 5.648157 2.990749 5.848348 4.863896 2.123798 43 H 2.442509 6.799891 11.062928 6.058440 6.586800 44 H 7.925267 5.990194 6.566778 4.655634 3.121579 45 H 4.421377 8.664803 12.603432 6.928570 7.922126 46 H 4.892391 7.452205 10.082014 3.978155 6.234206 47 H 6.760357 10.823902 14.448641 8.405949 9.670280 48 H 7.097906 9.901172 12.328098 6.218792 8.363306 6 7 8 9 10 6 N 0.000000 7 N 5.203956 0.000000 8 N 7.028507 2.251491 0.000000 9 N 7.589587 10.927065 13.014402 0.000000 10 C 3.206154 2.955338 4.401937 10.344156 0.000000 11 C 2.479791 4.452507 5.824841 10.010165 1.553489 12 C 3.578278 2.420356 3.594054 10.432299 1.543457 13 C 4.636128 3.281043 4.147211 11.760331 1.526419 14 C 2.980710 5.377088 6.881300 10.012105 2.539391 15 C 1.295247 4.924603 6.456274 8.845377 2.526141 16 C 5.505319 4.074048 4.245517 12.877035 2.557949 17 C 5.434138 3.598494 4.517694 12.113574 2.540576 18 C 1.375802 6.064805 7.816793 6.845028 4.389793 19 C 6.826849 4.960205 4.705554 14.159878 3.846171 20 C 6.768930 4.565593 4.953595 13.457479 3.829727 21 C 6.083346 2.197314 1.321087 12.483874 3.520766 22 C 2.309349 6.452569 7.902793 7.752271 4.739252 23 C 7.345166 5.140499 5.021265 14.397335 4.310281 24 C 2.448499 6.838583 8.750986 5.378753 5.505862 25 C 6.509554 1.320303 1.352110 12.077401 4.057655 26 C 3.734542 7.966538 9.785644 4.820136 6.773420 27 C 2.820550 6.749175 8.844251 4.820511 5.594589 28 C 4.865296 8.865950 10.773576 3.501916 7.877824 29 C 4.202003 7.785718 9.923022 3.501749 6.886170 30 C 5.056047 8.788488 10.840435 2.586257 7.930804 31 C 6.448515 9.941911 12.019464 1.159565 9.250585 32 H 3.318610 4.916900 5.905594 10.905047 2.132823 33 H 3.018002 2.715249 4.196056 9.464822 2.150606 34 H 3.977839 3.295395 3.911182 11.034088 2.194111 35 H 2.727894 5.317447 7.084589 9.207607 2.809715 36 H 4.013345 5.451993 6.765721 10.959744 2.750784 37 H 3.219170 6.383882 7.831071 10.051011 3.485418 38 H 3.790123 2.022814 4.123747 9.716766 1.926986 39 H 5.191696 3.547343 4.890995 11.394917 2.708208 40 H 7.568735 5.763571 5.187621 15.010922 4.704396 41 H 7.498578 5.172826 5.592595 13.845871 4.699421 42 H 6.386840 3.221634 2.148615 13.041056 3.915777 43 H 3.348707 7.281854 8.626942 7.722482 5.747008 44 H 7.239607 2.096557 2.144263 12.325261 4.891237 45 H 4.094909 8.304094 9.957328 5.620079 7.044861 46 H 2.438928 6.065623 8.218494 5.636988 4.838891 47 H 5.828511 9.780625 11.619436 3.483766 8.844221 48 H 4.828559 7.985350 10.187786 3.483556 7.229836 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483978 17 C 3.538415 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400709 5.861058 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850103 5.816287 20 C 4.712471 4.803966 2.431742 4.633043 6.126274 21 C 4.793238 2.523257 3.432143 5.994422 5.376859 22 C 3.901948 4.473670 6.137168 4.769690 2.429281 23 C 5.049913 5.066338 2.783879 5.155923 6.497111 24 C 4.919833 5.544273 6.993921 5.289855 3.574053 25 C 5.581896 3.464025 3.998323 6.491618 6.157094 26 C 6.148100 6.641906 8.275840 6.581896 4.716048 27 C 5.193693 5.855524 7.017860 5.293061 4.109099 28 C 7.334744 7.787286 9.377828 7.640360 5.960095 29 C 6.552063 7.126040 8.283794 6.557417 5.490807 30 C 7.512327 8.003227 9.385710 7.633650 6.287952 31 C 8.884029 9.332746 10.683539 8.931519 7.696379 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193748 3.015114 35 H 2.153199 4.161218 3.517206 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718251 3.897208 2.125164 3.560891 4.885709 40 H 5.153940 5.039863 3.415770 5.640878 6.466005 41 H 5.587627 5.716930 3.413998 5.323683 6.974751 42 H 4.944647 2.859099 3.758273 6.230449 5.516779 43 H 4.933407 5.329756 7.130528 5.814567 3.485204 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334655 6.773628 8.533647 6.910548 4.843372 46 H 4.539810 5.299970 6.186308 4.506447 3.702073 47 H 8.272116 8.666208 10.353242 8.623417 6.853539 48 H 7.012048 7.590587 8.540718 6.864709 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743588 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410762 4.182220 6.836627 4.138278 4.804071 22 C 6.631721 7.218613 1.368576 7.985681 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715249 1.466499 9.231320 9.083544 25 C 4.525751 4.135587 7.347429 5.119585 4.766205 26 C 9.090093 9.062553 2.502870 10.451014 10.430052 27 C 8.091890 7.500331 2.474429 9.379242 8.864560 28 C 10.282359 10.051921 3.768525 11.633217 11.429335 29 C 9.407750 8.663027 3.750569 10.676549 10.014250 30 C 10.429467 9.877700 4.258803 11.740392 11.245482 31 C 11.772344 11.092333 5.685475 13.067218 12.447943 32 H 2.762486 3.830824 4.305384 3.980706 4.797047 33 H 4.117811 4.453457 3.631026 5.440120 5.704010 34 H 2.948165 4.200767 4.651186 4.234478 5.202720 35 H 4.557807 3.782430 4.045016 5.573039 4.940565 36 H 3.381298 2.936641 5.318385 4.156245 3.786664 37 H 4.560109 4.568725 4.300797 5.513610 5.517178 38 H 3.949306 2.842513 4.895523 4.994759 4.151074 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353269 4.695448 7.065878 4.017496 5.210527 43 H 7.544067 8.250246 2.210291 8.889709 9.512423 44 H 5.393286 4.648547 8.085356 5.858485 5.160748 45 H 9.206271 9.448609 2.733142 10.574182 10.794250 46 H 7.338351 6.552777 2.660254 8.577073 7.901335 47 H 11.206767 11.074434 4.640916 12.568372 12.452179 48 H 9.750361 8.750800 4.615148 10.960733 10.063762 21 22 23 24 25 21 C 0.000000 22 C 6.794376 0.000000 23 C 4.761447 8.801033 0.000000 24 C 7.896402 2.531834 9.738136 0.000000 25 C 2.087146 7.657192 5.202295 8.122606 0.000000 26 C 8.912032 3.017879 11.033327 1.399100 9.211198 27 C 8.141525 3.764935 9.692200 1.398722 8.031987 28 C 9.995365 4.397608 12.129749 2.417551 10.092093 29 C 9.312520 4.943825 10.918385 2.418300 9.024097 30 C 10.181124 5.202204 12.082116 2.792497 10.010492 31 C 11.436397 6.605427 13.347034 4.219189 11.123813 32 H 4.767352 4.221318 4.829448 5.677519 5.908325 33 H 3.238321 3.780974 6.088320 4.662057 3.880037 34 H 2.642336 4.406315 5.187478 5.937520 4.126717 35 H 6.316095 4.846449 5.701644 4.826105 6.494158 36 H 5.972469 5.788611 4.296704 6.344174 6.424796 37 H 6.863823 4.692748 5.909592 5.329499 7.510079 38 H 3.744421 5.590425 5.040340 5.599567 3.221470 39 H 4.668068 7.182956 3.362987 7.318945 4.213310 40 H 4.589984 8.502921 2.156410 9.959657 5.817697 41 H 5.635156 9.353993 2.137023 9.740794 5.274019 42 H 1.077115 6.822362 4.895901 8.238484 3.143558 43 H 7.510340 1.076282 9.768392 2.937897 8.441034 44 H 3.128021 8.504407 5.727345 8.732617 1.077061 45 H 9.000516 2.719316 11.276710 2.156614 9.517908 46 H 7.565245 4.027255 8.792144 2.139464 7.353759 47 H 10.826321 5.055484 13.115514 3.397027 10.980770 48 H 9.686327 5.882192 11.069609 3.398077 9.185547 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060075 7.492661 8.367447 33 H 5.702873 5.016071 6.812670 6.247277 7.051864 34 H 6.926185 6.456190 8.163861 7.768192 8.539979 35 H 6.178244 4.575596 7.103732 5.757283 6.927359 36 H 7.654002 6.268853 8.694869 7.498360 8.630578 37 H 6.517123 5.458905 7.590495 6.699530 7.673559 38 H 6.893223 5.304895 7.759298 6.383260 7.540516 39 H 8.694846 6.926443 9.576413 7.997114 9.269967 40 H 11.122608 10.213018 12.353197 11.537621 12.547791 41 H 11.112820 9.388768 12.037317 10.458737 11.743651 42 H 9.189145 8.637618 10.351356 9.863696 10.662767 43 H 2.908288 4.307748 4.241276 5.305489 5.281415 44 H 9.824014 8.502553 10.603578 9.386994 10.406298 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370129 3.318768 0.000000 34 H 9.909969 2.561310 1.772637 0.000000 35 H 8.162808 3.051400 4.246005 4.686545 0.000000 36 H 9.899763 2.502486 4.719848 4.512908 1.770738 37 H 8.970885 2.478189 4.894800 4.821658 1.768292 38 H 8.713373 4.021779 2.544921 3.482242 3.454397 39 H 10.416469 4.278496 4.487972 4.651810 3.448745 40 H 13.901057 4.516153 6.118425 4.701618 6.456067 41 H 12.881624 5.766059 6.551630 6.204166 5.486913 42 H 11.964018 4.685924 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596261 5.166207 5.904582 44 H 11.432366 6.842597 4.767221 5.174695 7.102938 45 H 4.570285 6.834525 5.858972 6.894097 6.664577 46 H 4.584599 5.546140 4.578396 5.999193 3.685724 47 H 2.667720 8.937572 7.673765 8.976730 8.131241 48 H 2.667347 8.015247 6.766829 8.330706 5.952913 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792708 0.000000 39 H 3.061704 4.609044 2.381088 0.000000 40 H 4.977734 6.181758 5.966490 4.938706 0.000000 41 H 4.436611 6.201639 4.705817 2.493313 4.286128 42 H 6.206953 6.988946 4.556936 5.337555 4.233852 43 H 6.830305 5.665773 6.565510 8.234415 9.341149 44 H 7.102118 8.264603 3.738352 4.569105 6.585325 45 H 7.989545 6.769653 7.381959 9.192501 11.158730 46 H 5.410872 4.803163 4.449753 5.924770 9.460698 47 H 9.690132 8.521490 8.766993 10.624905 13.251725 48 H 7.718265 7.075721 6.508760 7.981342 11.877496 41 42 43 44 45 41 H 0.000000 42 H 6.127835 0.000000 43 H 10.392871 7.468857 0.000000 44 H 5.468300 4.156283 9.291929 0.000000 45 H 11.550388 9.158354 2.244354 10.207834 0.000000 46 H 8.378444 8.120529 4.776500 7.796960 4.282069 47 H 13.082083 11.137486 4.688856 11.499840 2.448299 48 H 10.402241 10.322527 6.323704 9.440432 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900746 0.0620330 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065075388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666913387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1613 989. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000723 -0.000003219 -0.000002121 2 9 0.000000392 -0.000003345 -0.000000850 3 9 0.000000046 -0.000000001 -0.000000549 4 8 -0.000000276 0.000001431 0.000000639 5 7 -0.000000613 -0.000001510 0.000002781 6 7 0.000000062 0.000000096 -0.000001484 7 7 -0.000000960 -0.000000293 0.000004208 8 7 -0.000001252 -0.000002068 0.000005238 9 7 -0.000000422 0.000004815 0.000000387 10 6 -0.000000084 -0.000000273 0.000000066 11 6 0.000000501 -0.000000636 -0.000001804 12 6 -0.000000199 -0.000001745 0.000001365 13 6 -0.000000027 -0.000000258 -0.000000189 14 6 0.000000590 0.000001032 -0.000003090 15 6 0.000000367 -0.000001059 -0.000001698 16 6 0.000000394 -0.000001676 -0.000000647 17 6 -0.000000040 0.000001397 0.000000306 18 6 0.000000464 -0.000000652 -0.000001179 19 6 0.000000256 -0.000001725 -0.000000636 20 6 -0.000000051 0.000001525 -0.000000023 21 6 -0.000000328 -0.000003179 0.000003667 22 6 0.000000451 -0.000002514 -0.000001562 23 6 0.000000092 -0.000000066 -0.000000377 24 6 0.000000223 0.000000502 -0.000001005 25 6 -0.000000726 -0.000000645 0.000004945 26 6 0.000000332 -0.000000157 -0.000001000 27 6 0.000000017 0.000002347 -0.000000694 28 6 0.000000077 0.000000947 -0.000000777 29 6 -0.000000053 0.000003446 -0.000000179 30 6 -0.000000137 0.000002743 -0.000000294 31 6 -0.000000370 0.000003865 0.000000115 32 1 0.000000673 -0.000001809 -0.000002407 33 1 -0.000000282 -0.000001650 0.000001653 34 1 0.000000065 -0.000003142 0.000000748 35 1 0.000000405 0.000002187 -0.000002587 36 1 0.000000615 0.000001331 -0.000003185 37 1 0.000000911 0.000000722 -0.000004430 38 1 -0.000000476 0.000001401 0.000001886 39 1 -0.000000301 0.000002603 0.000000475 40 1 0.000000402 -0.000002929 -0.000001005 41 1 -0.000000255 0.000002764 0.000000230 42 1 -0.000000426 -0.000004163 0.000003079 43 1 0.000000606 -0.000003408 -0.000001693 44 1 -0.000001426 0.000000499 0.000006194 45 1 0.000000383 -0.000001588 -0.000001331 46 1 -0.000000100 0.000002841 -0.000000563 47 1 0.000000107 0.000000385 -0.000000720 48 1 -0.000000349 0.000004833 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000055 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 106 DE= -1.00D-11 DEPred=-1.70D-11 R= 5.88D-01 Trust test= 5.88D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 1 Eigenvalues --- 0.00082 0.00214 0.00324 0.00402 0.00635 Eigenvalues --- 0.00861 0.00988 0.01293 0.01494 0.01599 Eigenvalues --- 0.01759 0.01876 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02190 0.02214 0.02231 0.02236 Eigenvalues --- 0.02244 0.02248 0.02258 0.02286 0.02302 Eigenvalues --- 0.02313 0.02316 0.02321 0.02335 0.02508 Eigenvalues --- 0.02544 0.02660 0.03187 0.03271 0.04082 Eigenvalues --- 0.04951 0.05215 0.05241 0.05502 0.05673 Eigenvalues --- 0.05700 0.05753 0.06008 0.06538 0.06646 Eigenvalues --- 0.07525 0.08285 0.08468 0.09382 0.12422 Eigenvalues --- 0.14896 0.15201 0.15519 0.15960 0.15987 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16018 Eigenvalues --- 0.16035 0.16080 0.16100 0.16520 0.17291 Eigenvalues --- 0.18168 0.20100 0.20620 0.21927 0.22219 Eigenvalues --- 0.22666 0.22911 0.23107 0.24056 0.24127 Eigenvalues --- 0.24274 0.24716 0.24776 0.24984 0.25069 Eigenvalues --- 0.25227 0.25878 0.26865 0.27139 0.27996 Eigenvalues --- 0.28825 0.29491 0.29938 0.30711 0.32648 Eigenvalues --- 0.33229 0.33629 0.34155 0.34734 0.34978 Eigenvalues --- 0.35030 0.35064 0.35352 0.35513 0.35828 Eigenvalues --- 0.35935 0.35947 0.35985 0.36040 0.36067 Eigenvalues --- 0.36154 0.36380 0.36509 0.36605 0.36834 Eigenvalues --- 0.37527 0.41569 0.42495 0.42770 0.43137 Eigenvalues --- 0.43562 0.44907 0.45739 0.46439 0.46928 Eigenvalues --- 0.47191 0.47494 0.48051 0.48239 0.48415 Eigenvalues --- 0.48822 0.49779 0.50406 0.51030 0.53014 Eigenvalues --- 0.53581 0.53874 0.56019 0.57040 0.61920 Eigenvalues --- 0.65485 0.66407 1.28547 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.72055598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40748 0.59252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 -0.00000 0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 -0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 -0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 -0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 -0.00000 0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 0.00000 2.06726 A61 2.08315 0.00000 -0.00000 0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 -0.00000 0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 -0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 0.00000 3.13793 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 -0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 -0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 -0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00463 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 -0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 -0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 -0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 -0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 -0.00000 -0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 -0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 -0.00000 -0.00001 -0.00000 -0.00001 1.84481 D64 -1.29074 -0.00000 -0.00000 -0.00000 -0.00001 -1.29075 D65 -2.27492 -0.00000 -0.00001 -0.00000 -0.00001 -2.27493 D66 0.87270 -0.00000 -0.00000 -0.00000 -0.00001 0.87269 D67 -0.18638 -0.00000 -0.00001 -0.00000 -0.00001 -0.18639 D68 2.96124 -0.00000 -0.00000 -0.00000 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 0.00000 -0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07005 -0.00000 -0.00002 0.00000 -0.00002 -3.07007 D90 0.07125 -0.00000 -0.00002 0.00000 -0.00002 0.07122 D91 0.07354 -0.00000 -0.00003 0.00000 -0.00002 0.07351 D92 -3.06835 -0.00000 -0.00003 0.00000 -0.00002 -3.06838 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 -0.00000 0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 -0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.812284D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564423 2.599773 2 9 0 -3.557543 -0.955212 1.729963 3 9 0 -6.923253 -0.957185 -1.512649 4 8 0 -0.782798 0.323029 -1.210281 5 7 0 -2.190485 1.985940 0.815551 6 7 0 1.565191 -1.041340 0.233702 7 7 0 -1.982648 2.729255 -0.292303 8 7 0 -3.806308 3.454628 0.811014 9 7 0 8.667016 0.761010 -1.745555 10 6 0 -1.503979 -0.181565 -0.113329 11 6 0 -0.863017 -1.542977 0.272745 12 6 0 -1.380924 0.814005 1.059683 13 6 0 -2.968599 -0.394081 -0.487068 14 6 0 -0.774499 -2.470703 -0.935650 15 6 0 0.493438 -1.360960 0.887041 16 6 0 -3.929607 -0.773112 0.443004 17 6 0 -3.407209 -0.213331 -1.795955 18 6 0 2.658351 -0.932577 1.061955 19 6 0 -5.260547 -0.969047 0.133868 20 6 0 -4.733951 -0.399438 -2.159453 21 6 0 -3.286288 2.421616 1.449555 22 6 0 2.399022 -1.179752 2.382809 23 6 0 -5.637144 -0.774503 -1.182862 24 6 0 3.955755 -0.572924 0.480567 25 6 0 -2.976695 3.597028 -0.247129 26 6 0 5.120957 -0.528673 1.253760 27 6 0 4.036997 -0.265493 -0.881530 28 6 0 6.333020 -0.185265 0.687640 29 6 0 5.244363 0.078536 -1.459346 30 6 0 6.401082 0.120831 -0.675773 31 6 0 7.651099 0.474173 -1.265736 32 1 0 -1.516349 -1.984672 1.025788 33 1 0 -0.338595 1.115787 1.145188 34 1 0 -1.705206 0.377033 1.998921 35 1 0 -0.101483 -2.047668 -1.677030 36 1 0 -1.756166 -2.607075 -1.386169 37 1 0 -0.393826 -3.444377 -0.632714 38 1 0 -1.026786 1.259152 -1.300719 39 1 0 -2.679456 0.074543 -2.539654 40 1 0 -5.971757 -1.258731 0.891665 41 1 0 -5.066922 -0.258347 -3.176677 42 1 0 -3.653726 1.967969 2.354745 43 1 0 3.073732 -1.158479 3.221078 44 1 0 -3.098700 4.356363 -1.001175 45 1 0 5.086024 -0.768762 2.306799 46 1 0 3.137252 -0.299793 -1.477177 47 1 0 7.227832 -0.154743 1.292004 48 1 0 5.298226 0.315123 -2.512103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433315 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518669 4.240064 6.279773 0.000000 5 N 4.941217 3.369774 6.040000 2.975038 0.000000 6 N 2.557699 5.337473 8.666632 3.075653 4.858814 7 N 5.852278 4.488335 6.284000 2.841170 1.350205 8 N 7.008602 4.511435 5.880378 4.799392 2.183564 9 N 9.328494 12.824371 15.686393 9.475091 11.222524 10 C 3.786662 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543390 2.883934 6.361715 2.398238 1.445137 13 C 4.970090 2.361557 4.124099 2.411432 2.822548 14 C 3.954065 4.140958 6.358525 2.807210 4.993334 15 C 1.743272 4.157595 7.805693 2.977138 4.290722 16 C 5.210159 1.351983 3.580555 3.719849 3.282637 17 C 6.197008 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251726 9.921508 4.310581 5.664774 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351534 4.101266 2.349995 4.127287 4.583656 21 C 5.785894 3.399291 5.780871 4.212631 1.338865 22 C 1.710317 5.996439 10.105886 5.029177 5.791500 23 C 7.462297 3.583567 1.340227 4.976946 4.846974 24 C 3.971408 7.626059 11.066769 5.110341 6.666053 25 C 6.972027 4.996916 6.157736 4.057082 2.083992 26 C 4.692396 8.702015 12.365259 6.453776 7.744190 27 C 4.963133 8.060561 11.000174 4.866709 6.835975 28 C 6.063432 9.975094 13.459789 7.382096 8.796626 29 C 6.277313 9.418804 12.211733 6.037258 8.005642 30 C 6.748423 10.301439 13.394043 7.206575 8.917270 31 C 8.171208 11.689782 14.646552 8.435434 10.172215 32 H 2.788453 2.392096 6.060858 3.295995 4.032917 33 H 3.236854 3.872031 7.397232 2.524681 2.072516 34 H 3.184676 2.297470 6.429563 3.339570 2.055345 35 H 4.386799 4.974476 6.910334 2.510428 5.181398 36 H 4.820709 3.960289 5.425580 3.092554 5.111946 37 H 3.909478 4.667685 7.042288 3.831217 5.900321 38 H 5.131442 4.526939 6.302808 0.971615 2.522105 39 H 6.390502 4.478958 4.486537 2.329439 3.892291 40 H 6.938938 2.573578 2.603267 5.817683 4.983142 41 H 8.298886 5.180633 2.589078 4.749571 5.408197 42 H 5.648155 2.990751 5.848339 4.863894 2.123798 43 H 2.442509 6.799893 11.062929 6.058435 6.586798 44 H 7.925257 5.990199 6.566780 4.655632 3.121579 45 H 4.421376 8.664799 12.603429 6.928559 7.922107 46 H 4.892392 7.452221 10.082022 3.978182 6.234256 47 H 6.760356 10.823902 14.448640 8.405944 9.670275 48 H 7.097907 9.901187 12.328107 6.218815 8.363354 6 7 8 9 10 6 N 0.000000 7 N 5.203963 0.000000 8 N 7.028515 2.251491 0.000000 9 N 7.589588 10.927090 13.014433 0.000000 10 C 3.206158 2.955339 4.401935 10.344166 0.000000 11 C 2.479791 4.452507 5.824840 10.010167 1.553489 12 C 3.578288 2.420356 3.594054 10.432319 1.543457 13 C 4.636131 3.281045 4.147208 11.760339 1.526419 14 C 2.980707 5.377088 6.881297 10.012099 2.539390 15 C 1.295247 4.924603 6.456275 8.845378 2.526141 16 C 5.505321 4.074051 4.245518 12.877043 2.557949 17 C 5.434140 3.598494 4.517687 12.113580 2.540576 18 C 1.375802 6.064808 7.816800 6.845029 4.389795 19 C 6.826851 4.960209 4.705554 14.159885 3.846171 20 C 6.768931 4.565593 4.953587 13.457484 3.829727 21 C 6.083355 2.197314 1.321087 12.483903 3.520765 22 C 2.309349 6.452564 7.902793 7.752271 4.739251 23 C 7.345167 5.140501 5.021260 14.397341 4.310281 24 C 2.448499 6.838592 8.751000 5.378753 5.505867 25 C 6.509561 1.320303 1.352110 12.077429 4.057655 26 C 3.734543 7.966531 9.785642 4.820136 6.773418 27 C 2.820550 6.749209 8.844289 4.820511 5.594604 28 C 4.865297 8.865949 10.773580 3.501916 7.877825 29 C 4.202004 7.785755 9.923063 3.501749 6.886184 30 C 5.056048 8.788507 10.840459 2.586257 7.930812 31 C 6.448516 9.941934 12.019492 1.159565 9.250594 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018013 2.715248 4.196057 9.464845 2.150607 34 H 3.977848 3.295395 3.911182 11.034108 2.194111 35 H 2.727893 5.317447 7.084586 9.207603 2.809714 36 H 4.013343 5.451995 6.765718 10.959740 2.750785 37 H 3.219164 6.383883 7.831070 10.050999 3.485418 38 H 3.790126 2.022814 4.123745 9.716781 1.926986 39 H 5.191698 3.547340 4.890986 11.394923 2.708208 40 H 7.568736 5.763575 5.187623 15.010929 4.704396 41 H 7.498579 5.172825 5.592585 13.845875 4.699421 42 H 6.386850 3.221634 2.148615 13.041085 3.915775 43 H 3.348707 7.281848 8.626942 7.722481 5.747006 44 H 7.239613 2.096558 2.144263 12.325289 4.891237 45 H 4.094910 8.304070 9.957308 5.620079 7.044853 46 H 2.438928 6.065677 8.218548 5.636988 4.838913 47 H 5.828512 9.780614 11.619430 3.483766 8.844218 48 H 4.828559 7.985403 10.187843 3.483556 7.229855 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054121 0.000000 15 C 1.500153 2.876371 3.848211 2.482216 0.000000 16 C 3.166331 3.065129 1.390048 3.838907 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400715 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432140 5.994420 5.376861 22 C 3.901948 4.473669 6.137167 4.769691 2.429281 23 C 5.049914 5.066337 2.783879 5.155921 6.497112 24 C 4.919833 5.544284 6.993924 5.289852 3.574054 25 C 5.581896 3.464025 3.998323 6.491617 6.157095 26 C 6.148101 6.641905 8.275839 6.581899 4.716049 27 C 5.193694 5.855552 7.017870 5.293049 4.109100 28 C 7.334745 7.787290 9.377828 7.640362 5.960096 29 C 6.552064 7.126068 8.283805 6.557406 5.490808 30 C 7.512329 8.003244 9.385716 7.633646 6.287952 31 C 8.884030 9.332764 10.683547 8.931514 7.696380 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161218 3.517202 1.086993 2.720286 36 H 2.163796 4.222178 2.678753 1.088685 3.432347 37 H 2.157618 4.687471 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756161 3.736624 39 H 3.718253 3.897206 2.125164 3.560894 4.885709 40 H 5.153939 5.039863 3.415770 5.640873 6.466005 41 H 5.587629 5.716928 3.413998 5.323684 6.974751 42 H 4.944646 2.859099 3.758268 6.230445 5.516783 43 H 4.933407 5.329754 7.130527 5.814569 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334657 6.773615 8.533641 6.910558 4.843373 46 H 4.539811 5.300011 6.186325 4.506428 3.702074 47 H 8.272117 8.666205 10.353240 8.623422 6.853540 48 H 7.012049 7.590624 8.540733 6.864694 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743589 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410761 4.182213 6.836635 4.138276 4.804063 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887992 7.715251 1.466499 9.231323 9.083545 25 C 4.525754 4.135583 7.347433 5.119588 4.766202 26 C 9.090092 9.062551 2.502870 10.451014 10.430050 27 C 8.091900 7.500340 2.474430 9.379250 8.864567 28 C 10.282360 10.051921 3.768526 11.633219 11.429334 29 C 9.407761 8.663036 3.750570 10.676558 10.014258 30 C 10.429474 9.877705 4.258803 11.740397 11.245486 31 C 11.772351 11.092339 5.685475 13.067225 12.447947 32 H 2.762486 3.830827 4.305384 3.980707 4.797050 33 H 4.117811 4.453456 3.631034 5.440120 5.704009 34 H 2.948164 4.200765 4.651195 4.234478 5.202719 35 H 4.557803 3.782427 4.045016 5.573034 4.940562 36 H 3.381292 2.936644 5.318385 4.156240 3.786665 37 H 4.560106 4.568726 4.300794 5.513608 5.517179 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353265 4.695440 7.065889 4.017490 5.210517 43 H 7.544068 8.250244 2.210291 8.889711 9.512422 44 H 5.393289 4.648544 8.085359 5.858489 5.160746 45 H 9.206267 9.448603 2.733142 10.574179 10.794245 46 H 7.338366 6.552791 2.660254 8.577085 7.901346 47 H 11.206766 11.074431 4.640916 12.568371 12.452176 48 H 9.750375 8.750813 4.615148 10.960745 10.063773 21 22 23 24 25 21 C 0.000000 22 C 6.794377 0.000000 23 C 4.761441 8.801033 0.000000 24 C 7.896416 2.531834 9.738138 0.000000 25 C 2.087146 7.657189 5.202295 8.122617 0.000000 26 C 8.912032 3.017878 11.033326 1.399100 9.211192 27 C 8.141561 3.764936 9.692207 1.398722 8.032024 28 C 9.995371 4.397607 12.129749 2.417551 10.092093 29 C 9.312558 4.943826 10.918393 2.418300 9.024137 30 C 10.181148 5.202204 12.082121 2.792497 10.010514 31 C 11.436423 6.605427 13.347039 4.219189 11.123839 32 H 4.767352 4.221319 4.829451 5.677519 5.908326 33 H 3.238321 3.780972 6.088320 4.662071 3.880036 34 H 2.642337 4.406317 5.187477 5.937533 4.126717 35 H 6.316092 4.846452 5.701639 4.826104 6.494155 36 H 5.972465 5.788612 4.296701 6.344172 6.424796 37 H 6.863822 4.692750 5.909591 5.329493 7.510078 38 H 3.744420 5.590419 5.040341 5.599571 3.221469 39 H 4.668060 7.182954 3.362987 7.318946 4.213303 40 H 4.589983 8.502922 2.156410 9.959660 5.817701 41 H 5.635147 9.353992 2.137023 9.740795 5.274013 42 H 1.077115 6.822367 4.895893 8.238500 3.143558 43 H 7.510342 1.076282 9.768392 2.937898 8.441030 44 H 3.128021 8.504403 5.727346 8.732627 1.077061 45 H 9.000499 2.719315 11.276706 2.156614 9.517884 46 H 7.565295 4.027257 8.792155 2.139464 7.353814 47 H 10.826318 5.055482 13.115512 3.397027 10.980760 48 H 9.686378 5.882193 11.069619 3.398077 9.185604 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060076 7.492660 8.367447 33 H 5.702871 5.016106 6.812674 6.247312 7.051885 34 H 6.926187 6.456216 8.163867 7.768218 8.539996 35 H 6.178249 4.575586 7.103735 5.757274 6.927356 36 H 7.654006 6.268844 8.694872 7.498351 8.630575 37 H 6.517127 5.458883 7.590495 6.699509 7.673548 38 H 6.893216 5.304918 7.759295 6.383285 7.540527 39 H 8.694843 6.926452 9.576411 7.997123 9.269971 40 H 11.122608 10.213026 12.353199 11.537629 12.547797 41 H 11.112818 9.388774 12.037316 10.458743 11.743654 42 H 9.189148 8.637653 10.351365 9.863733 10.662791 43 H 2.908286 4.307749 4.241275 5.305490 5.281415 44 H 9.824005 8.502590 10.603577 9.387035 10.406319 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370151 3.318766 0.000000 34 H 9.909988 2.561310 1.772637 0.000000 35 H 8.162804 3.051400 4.246008 4.686546 0.000000 36 H 9.899759 2.502485 4.719849 4.512907 1.770738 37 H 8.970873 2.478189 4.894801 4.821658 1.768292 38 H 8.713386 4.021779 2.544921 3.482242 3.454396 39 H 10.416474 4.278500 4.487970 4.651808 3.448745 40 H 13.901063 4.516153 6.118426 4.701617 6.456062 41 H 12.881627 5.766062 6.551629 6.204164 5.486910 42 H 11.964045 4.685923 3.630336 2.540554 6.708128 43 H 6.614329 5.154682 4.596257 5.166209 5.904585 44 H 11.432392 6.842598 4.767221 5.174695 7.102936 45 H 4.570285 6.834527 5.858955 6.894087 6.664587 46 H 4.584599 5.546139 4.578446 5.999229 3.685704 47 H 2.667720 8.937573 7.673761 8.976730 8.131248 48 H 2.667347 8.015246 6.766874 8.330740 5.952898 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935354 4.792708 0.000000 39 H 3.061710 4.609047 2.381087 0.000000 40 H 4.977727 6.181755 5.966492 4.938706 0.000000 41 H 4.436614 6.201641 4.705818 2.493313 4.286128 42 H 6.206947 6.988944 4.556934 5.337547 4.233848 43 H 6.830306 5.665775 6.565504 8.234413 9.341151 44 H 7.102118 8.264602 3.738351 4.569099 6.585331 45 H 7.989554 6.769668 7.381942 9.192494 11.158728 46 H 5.410857 4.803128 4.449793 5.924785 9.460709 47 H 9.690137 8.521496 8.766985 10.624901 13.251725 48 H 7.718252 7.075691 6.508795 7.981356 11.877507 41 42 43 44 45 41 H 0.000000 42 H 6.127825 0.000000 43 H 10.392870 7.468862 0.000000 44 H 5.468295 4.156283 9.291923 0.000000 45 H 11.550382 9.158342 2.244349 10.207807 0.000000 46 H 8.378453 8.120576 4.776503 7.797017 4.282069 47 H 13.082079 11.137487 4.688854 11.499826 2.448299 48 H 10.402250 10.322575 6.323705 9.440492 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900750 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4061653743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3663491731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3314 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3145 2894. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000626 -0.000003275 -0.000001984 2 9 0.000000403 -0.000003337 -0.000000804 3 9 0.000000143 0.000000010 -0.000000514 4 8 -0.000000195 0.000001360 0.000000643 5 7 -0.000000438 -0.000001768 0.000002966 6 7 0.000000382 0.000000188 -0.000001367 7 7 -0.000000860 -0.000000182 0.000003880 8 7 -0.000000865 -0.000002195 0.000004966 9 7 -0.000000373 0.000004839 0.000000355 10 6 0.000000048 -0.000000291 -0.000000000 11 6 0.000000438 -0.000000602 -0.000001858 12 6 -0.000000174 -0.000001816 0.000001325 13 6 0.000000063 -0.000000203 -0.000000130 14 6 0.000000608 0.000001011 -0.000003102 15 6 0.000000464 -0.000001061 -0.000001722 16 6 0.000000179 -0.000001763 -0.000000509 17 6 -0.000000168 0.000001400 0.000000098 18 6 0.000000302 -0.000000687 -0.000001411 19 6 0.000000259 -0.000001698 -0.000000700 20 6 -0.000000120 0.000001492 0.000000045 21 6 -0.000000680 -0.000002806 0.000003685 22 6 0.000000544 -0.000002454 -0.000001697 23 6 0.000000086 -0.000000046 -0.000000433 24 6 0.000000145 0.000000495 -0.000000975 25 6 -0.000001178 -0.000000503 0.000005292 26 6 0.000000232 -0.000000205 -0.000001044 27 6 -0.000000041 0.000002329 -0.000000550 28 6 0.000000106 0.000000909 -0.000000710 29 6 -0.000000172 0.000003464 -0.000000229 30 6 -0.000000089 0.000002750 -0.000000265 31 6 -0.000000357 0.000003864 0.000000122 32 1 0.000000623 -0.000001815 -0.000002367 33 1 -0.000000242 -0.000001621 0.000001651 34 1 0.000000035 -0.000003178 0.000000808 35 1 0.000000417 0.000002201 -0.000002586 36 1 0.000000595 0.000001336 -0.000003184 37 1 0.000000911 0.000000720 -0.000004417 38 1 -0.000000518 0.000001437 0.000001905 39 1 -0.000000274 0.000002596 0.000000470 40 1 0.000000415 -0.000002916 -0.000001015 41 1 -0.000000229 0.000002757 0.000000248 42 1 -0.000000387 -0.000004222 0.000003107 43 1 0.000000589 -0.000003412 -0.000001682 44 1 -0.000001361 0.000000404 0.000006221 45 1 0.000000403 -0.000001622 -0.000001347 46 1 -0.000000074 0.000002879 -0.000000544 47 1 0.000000125 0.000000348 -0.000000725 48 1 -0.000000347 0.000004887 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006221 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000023 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 107 DE= -9.09D-13 DEPred=-1.81D-11 R= 5.02D-02 Trust test= 5.02D-02 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00094 0.00250 0.00320 0.00366 0.00631 Eigenvalues --- 0.00846 0.00993 0.01294 0.01501 0.01599 Eigenvalues --- 0.01763 0.01875 0.01964 0.02123 0.02126 Eigenvalues --- 0.02181 0.02188 0.02205 0.02231 0.02236 Eigenvalues --- 0.02244 0.02247 0.02258 0.02285 0.02306 Eigenvalues --- 0.02313 0.02316 0.02321 0.02334 0.02508 Eigenvalues --- 0.02544 0.02658 0.03179 0.03283 0.04069 Eigenvalues --- 0.04944 0.05175 0.05213 0.05517 0.05667 Eigenvalues --- 0.05689 0.05750 0.06018 0.06525 0.06634 Eigenvalues --- 0.07511 0.08266 0.08488 0.09340 0.12430 Eigenvalues --- 0.14666 0.15204 0.15492 0.15913 0.15989 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16018 Eigenvalues --- 0.16034 0.16078 0.16096 0.16552 0.17287 Eigenvalues --- 0.18110 0.20085 0.20639 0.21892 0.22181 Eigenvalues --- 0.22607 0.22754 0.23095 0.23975 0.24090 Eigenvalues --- 0.24245 0.24666 0.24778 0.24984 0.25056 Eigenvalues --- 0.25238 0.25877 0.26701 0.27033 0.27960 Eigenvalues --- 0.28760 0.29490 0.29924 0.30590 0.32541 Eigenvalues --- 0.33207 0.33537 0.34110 0.34726 0.34977 Eigenvalues --- 0.35025 0.35061 0.35356 0.35500 0.35811 Eigenvalues --- 0.35935 0.35946 0.35979 0.36035 0.36067 Eigenvalues --- 0.36151 0.36350 0.36504 0.36595 0.36795 Eigenvalues --- 0.37497 0.41549 0.42400 0.42713 0.43115 Eigenvalues --- 0.43565 0.44848 0.45602 0.46456 0.47004 Eigenvalues --- 0.47197 0.47521 0.47986 0.48214 0.48440 Eigenvalues --- 0.48746 0.49710 0.50364 0.51090 0.52967 Eigenvalues --- 0.53557 0.53848 0.55944 0.57020 0.61807 Eigenvalues --- 0.65457 0.66221 1.28416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.09716177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68236 0.31764 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 -0.00000 1.85397 A18 1.92364 0.00000 -0.00000 0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 0.00000 1.91278 A20 1.88401 -0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 0.00000 2.07469 A66 2.00370 0.00000 -0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 0.00000 2.15632 A69 2.10856 0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A75 2.09043 -0.00000 -0.00000 0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 0.00000 -0.00000 0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 -0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04001 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84481 0.00000 0.00000 0.00000 0.00000 1.84482 D64 -1.29075 0.00000 0.00000 0.00000 0.00000 -1.29074 D65 -2.27493 0.00000 0.00000 0.00000 0.00000 -2.27493 D66 0.87269 0.00000 0.00000 0.00000 0.00000 0.87270 D67 -0.18639 0.00000 0.00000 0.00000 0.00000 -0.18639 D68 2.96123 0.00000 0.00000 0.00000 0.00000 2.96124 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07007 0.00000 0.00001 -0.00000 0.00001 -3.07007 D90 0.07122 0.00000 0.00001 -0.00000 0.00001 0.07123 D91 0.07351 0.00000 0.00001 -0.00000 0.00001 0.07352 D92 -3.06838 0.00000 0.00001 -0.00000 0.00001 -3.06837 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 -0.00000 0.00000 -3.13391 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.354237D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564431 2.599773 2 9 0 -3.557542 -0.955206 1.729966 3 9 0 -6.923255 -0.957182 -1.512644 4 8 0 -0.782798 0.323022 -1.210284 5 7 0 -2.190479 1.985940 0.815546 6 7 0 1.565190 -1.041341 0.233703 7 7 0 -1.982644 2.729252 -0.292311 8 7 0 -3.806299 3.454633 0.811010 9 7 0 8.667011 0.761025 -1.745552 10 6 0 -1.503978 -0.181568 -0.113331 11 6 0 -0.863018 -1.542981 0.272745 12 6 0 -1.380920 0.814004 1.059679 13 6 0 -2.968599 -0.394082 -0.487068 14 6 0 -0.774501 -2.470708 -0.935649 15 6 0 0.493437 -1.360964 0.887041 16 6 0 -3.929607 -0.773108 0.443005 17 6 0 -3.407210 -0.213336 -1.795955 18 6 0 2.658349 -0.932580 1.061956 19 6 0 -5.260547 -0.969042 0.133871 20 6 0 -4.733953 -0.399442 -2.159452 21 6 0 -3.286279 2.421621 1.449553 22 6 0 2.399021 -1.179759 2.382809 23 6 0 -5.637145 -0.774502 -1.182859 24 6 0 3.955753 -0.572924 0.480568 25 6 0 -2.976688 3.597028 -0.247136 26 6 0 5.120957 -0.528682 1.253759 27 6 0 4.036992 -0.265481 -0.881526 28 6 0 6.333019 -0.185269 0.687640 29 6 0 5.244357 0.078552 -1.459342 30 6 0 6.401078 0.120838 -0.675770 31 6 0 7.651094 0.474184 -1.265733 32 1 0 -1.516351 -1.984674 1.025789 33 1 0 -0.338590 1.115784 1.145182 34 1 0 -1.705201 0.377035 1.998918 35 1 0 -0.101484 -2.047675 -1.677029 36 1 0 -1.756168 -2.607079 -1.386168 37 1 0 -0.393831 -3.444382 -0.632711 38 1 0 -1.026785 1.259146 -1.300725 39 1 0 -2.679457 0.074534 -2.539656 40 1 0 -5.971758 -1.258722 0.891670 41 1 0 -5.066924 -0.258354 -3.176675 42 1 0 -3.653715 1.967976 2.354745 43 1 0 3.073731 -1.158486 3.221079 44 1 0 -3.098694 4.356361 -1.001183 45 1 0 5.086025 -0.768781 2.306796 46 1 0 3.137246 -0.299775 -1.477171 47 1 0 7.227832 -0.154754 1.292003 48 1 0 5.298219 0.315148 -2.512097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433315 0.000000 3 F 8.724050 4.673601 0.000000 4 O 4.518673 4.240064 6.279774 0.000000 5 N 4.941221 3.369772 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666632 3.075652 4.858809 7 N 5.852283 4.488332 6.283999 2.841170 1.350205 8 N 7.008605 4.511434 5.880382 4.799393 2.183564 9 N 9.328493 12.824366 15.686391 9.475086 11.222510 10 C 3.786665 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543394 2.883933 6.361716 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140961 6.358526 2.807209 4.993334 15 C 1.743271 4.157594 7.805693 2.977139 4.290721 16 C 5.210159 1.351983 3.580555 3.719849 3.282636 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251724 9.921507 4.310581 5.664770 19 C 6.520910 2.334081 2.340032 4.850404 4.315312 20 C 7.351534 4.101266 2.349995 4.127287 4.583658 21 C 5.785896 3.399290 5.780875 4.212632 1.338865 22 C 1.710317 5.996438 10.105885 5.029179 5.791500 23 C 7.462296 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626056 11.066768 5.110339 6.666045 25 C 6.972032 4.996914 6.157737 4.057083 2.083992 26 C 4.692396 8.702013 12.365259 6.453776 7.744188 27 C 4.963133 8.060556 11.000172 4.866703 6.835960 28 C 6.063432 9.975091 13.459788 7.382096 8.796620 29 C 6.277313 9.418799 12.211731 6.037251 8.005625 30 C 6.748423 10.301434 13.394041 7.206571 8.917258 31 C 8.171208 11.689777 14.646550 8.435429 10.172202 32 H 2.788452 2.392097 6.060857 3.295995 4.032918 33 H 3.236859 3.872031 7.397232 2.524681 2.072516 34 H 3.184678 2.297469 6.429564 3.339570 2.055345 35 H 4.386797 4.974478 6.910337 2.510428 5.181398 36 H 4.820708 3.960293 5.425582 3.092552 5.111946 37 H 3.909475 4.667687 7.042289 3.831217 5.900321 38 H 5.131446 4.526938 6.302807 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329440 3.892294 40 H 6.938938 2.573578 2.603267 5.817683 4.983142 41 H 8.298886 5.180633 2.589078 4.749571 5.408200 42 H 5.648155 2.990751 5.848345 4.863895 2.123798 43 H 2.442509 6.799891 11.062928 6.058438 6.586798 44 H 7.925262 5.990197 6.566780 4.655633 3.121579 45 H 4.421377 8.664799 12.603429 6.928562 7.922110 46 H 4.892392 7.452214 10.082020 3.978172 6.234236 47 H 6.760356 10.823900 14.448640 8.405944 9.670272 48 H 7.097906 9.901181 12.328104 6.218805 8.363333 6 7 8 9 10 6 N 0.000000 7 N 5.203958 0.000000 8 N 7.028510 2.251491 0.000000 9 N 7.589587 10.927076 13.014415 0.000000 10 C 3.206156 2.955338 4.401936 10.344160 0.000000 11 C 2.479791 4.452507 5.824841 10.010166 1.553489 12 C 3.578282 2.420356 3.594054 10.432308 1.543457 13 C 4.636129 3.281044 4.147210 11.760335 1.526419 14 C 2.980709 5.377088 6.881299 10.012102 2.539390 15 C 1.295247 4.924602 6.456274 8.845377 2.526141 16 C 5.505320 4.074049 4.245519 12.877039 2.557949 17 C 5.434139 3.598494 4.517692 12.113577 2.540576 18 C 1.375802 6.064806 7.816795 6.845029 4.389794 19 C 6.826850 4.960207 4.705555 14.159881 3.846171 20 C 6.768930 4.565593 4.953593 13.457482 3.829727 21 C 6.083350 2.197314 1.321087 12.483886 3.520766 22 C 2.309349 6.452566 7.902792 7.752271 4.739251 23 C 7.345167 5.140500 5.021264 14.397338 4.310281 24 C 2.448499 6.838586 8.750991 5.378753 5.505864 25 C 6.509557 1.320303 1.352110 12.077413 4.057655 26 C 3.734543 7.966530 9.785638 4.820136 6.773418 27 C 2.820550 6.749194 8.844272 4.820511 5.594598 28 C 4.865297 8.865946 10.773573 3.501916 7.877823 29 C 4.202004 7.785738 9.923044 3.501749 6.886178 30 C 5.056048 8.788496 10.840445 2.586257 7.930808 31 C 6.448516 9.941921 12.019476 1.159565 9.250589 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018006 2.715249 4.196056 9.464832 2.150606 34 H 3.977843 3.295395 3.911182 11.034097 2.194111 35 H 2.727894 5.317447 7.084588 9.207605 2.809715 36 H 4.013344 5.451994 6.765720 10.959742 2.750784 37 H 3.219167 6.383882 7.831071 10.051006 3.485418 38 H 3.790124 2.022814 4.123746 9.716773 1.926986 39 H 5.191697 3.547341 4.890992 11.394920 2.708208 40 H 7.568735 5.763573 5.187623 15.010925 4.704396 41 H 7.498578 5.172826 5.592592 13.845874 4.699421 42 H 6.386844 3.221634 2.148615 13.041068 3.915777 43 H 3.348707 7.281850 8.626941 7.722481 5.747006 44 H 7.239609 2.096557 2.144263 12.325273 4.891237 45 H 4.094910 8.304076 9.957310 5.620079 7.044855 46 H 2.438928 6.065655 8.218526 5.636988 4.838904 47 H 5.828512 9.780614 11.619426 3.483766 8.844218 48 H 4.828559 7.985381 10.187818 3.483556 7.229847 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400711 5.861058 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816287 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432143 5.994422 5.376860 22 C 3.901948 4.473669 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497111 24 C 4.919833 5.544277 6.993922 5.289854 3.574053 25 C 5.581896 3.464025 3.998324 6.491617 6.157094 26 C 6.148101 6.641902 8.275839 6.581899 4.716049 27 C 5.193693 5.855539 7.017866 5.293054 4.109099 28 C 7.334744 7.787285 9.377827 7.640363 5.960096 29 C 6.552063 7.126055 8.283801 6.557411 5.490807 30 C 7.512328 8.003234 9.385713 7.633648 6.287952 31 C 8.884029 9.332754 10.683543 8.931517 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169268 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153939 5.039863 3.415770 5.640876 6.466005 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944647 2.859099 3.758272 6.230448 5.516781 43 H 4.933407 5.329754 7.130527 5.814568 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334656 6.773617 8.533642 6.910555 4.843372 46 H 4.539810 5.299994 6.186319 4.506435 3.702073 47 H 8.272117 8.666203 10.353239 8.623422 6.853540 48 H 7.012049 7.590608 8.540727 6.864700 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410763 4.182218 6.836629 4.138278 4.804068 22 C 6.631721 7.218612 1.368576 7.985681 8.492369 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715250 1.466499 9.231321 9.083544 25 C 4.525753 4.135586 7.347430 5.119587 4.766204 26 C 9.090091 9.062551 2.502870 10.451014 10.430050 27 C 8.091895 7.500337 2.474430 9.379247 8.864565 28 C 10.282358 10.051921 3.768526 11.633217 11.429334 29 C 9.407756 8.663033 3.750569 10.676554 10.014255 30 C 10.429470 9.877703 4.258803 11.740395 11.245484 31 C 11.772347 11.092336 5.685475 13.067221 12.447945 32 H 2.762486 3.830825 4.305384 3.980707 4.797048 33 H 4.117811 4.453457 3.631029 5.440120 5.704010 34 H 2.948164 4.200766 4.651189 4.234478 5.202720 35 H 4.557805 3.782429 4.045016 5.573037 4.940564 36 H 3.381295 2.936642 5.318385 4.156243 3.786664 37 H 4.560107 4.568725 4.300796 5.513609 5.517178 38 H 3.949307 2.842514 4.895522 4.994760 4.151075 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353269 4.695445 7.065882 4.017495 5.210524 43 H 7.544067 8.250245 2.210291 8.889709 9.512422 44 H 5.393288 4.648546 8.085357 5.858487 5.160748 45 H 9.206267 9.448605 2.733143 10.574179 10.794246 46 H 7.338360 6.552786 2.660254 8.577080 7.901342 47 H 11.206765 11.074432 4.640916 12.568370 12.452176 48 H 9.750369 8.750808 4.615148 10.960740 10.063769 21 22 23 24 25 21 C 0.000000 22 C 6.794375 0.000000 23 C 4.761445 8.801033 0.000000 24 C 7.896408 2.531834 9.738137 0.000000 25 C 2.087146 7.657189 5.202296 8.122610 0.000000 26 C 8.912027 3.017878 11.033326 1.399100 9.211190 27 C 8.141545 3.764936 9.692205 1.398722 8.032008 28 C 9.995363 4.397607 12.129748 2.417551 10.092088 29 C 9.312540 4.943825 10.918390 2.418300 9.024119 30 C 10.181134 5.202204 12.082119 2.792497 10.010501 31 C 11.436408 6.605427 13.347037 4.219188 11.123824 32 H 4.767353 4.221318 4.829449 5.677519 5.908326 33 H 3.238321 3.780972 6.088320 4.662062 3.880037 34 H 2.642336 4.406315 5.187478 5.937525 4.126717 35 H 6.316094 4.846451 5.701642 4.826105 6.494157 36 H 5.972468 5.788612 4.296703 6.344173 6.424796 37 H 6.863823 4.692749 5.909591 5.329497 7.510079 38 H 3.744421 5.590422 5.040341 5.599568 3.221470 39 H 4.668065 7.182955 3.362987 7.318945 4.213307 40 H 4.589984 8.502921 2.156410 9.959658 5.817700 41 H 5.635153 9.353993 2.137023 9.740795 5.274017 42 H 1.077115 6.822363 4.895899 8.238490 3.143558 43 H 7.510339 1.076282 9.768392 2.937898 8.441031 44 H 3.128021 8.504404 5.727346 8.732620 1.077061 45 H 9.000500 2.719315 11.276706 2.156614 9.517889 46 H 7.565275 4.027256 8.792151 2.139464 7.353792 47 H 10.826313 5.055483 13.115512 3.397027 10.980758 48 H 9.686356 5.882193 11.069615 3.398077 9.185579 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060076 7.492660 8.367447 33 H 5.702868 5.016090 6.812669 6.247295 7.051873 34 H 6.926183 6.456204 8.163861 7.768206 8.539986 35 H 6.178248 4.575590 7.103735 5.757278 6.927358 36 H 7.654005 6.268848 8.694872 7.498355 8.630577 37 H 6.517128 5.458893 7.590498 6.699519 7.673554 38 H 6.893217 5.304908 7.759294 6.383274 7.540521 39 H 8.694844 6.926449 9.576412 7.997120 9.269969 40 H 11.122607 10.213023 12.353197 11.537626 12.547794 41 H 11.112818 9.388772 12.037316 10.458741 11.743653 42 H 9.189142 8.637637 10.351356 9.863715 10.662777 43 H 2.908287 4.307749 4.241276 5.305489 5.281415 44 H 9.824004 8.502574 10.603572 9.387016 10.406307 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370138 3.318767 0.000000 34 H 9.909977 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246006 4.686546 0.000000 36 H 9.899761 2.502486 4.719848 4.512908 1.770738 37 H 8.970880 2.478189 4.894800 4.821658 1.768292 38 H 8.713379 4.021779 2.544921 3.482242 3.454396 39 H 10.416472 4.278498 4.487971 4.651809 3.448745 40 H 13.901059 4.516153 6.118426 4.701617 6.456065 41 H 12.881626 5.766060 6.551629 6.204165 5.486912 42 H 11.964029 4.685925 3.630335 2.540554 6.708130 43 H 6.614329 5.154682 4.596258 5.166207 5.904583 44 H 11.432377 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834527 5.858958 6.894087 6.664584 46 H 4.584599 5.546139 4.578425 5.999214 3.685711 47 H 2.667719 8.937573 7.673758 8.976726 8.131246 48 H 2.667347 8.015246 6.766854 8.330725 5.952904 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061706 4.609045 2.381088 0.000000 40 H 4.977731 6.181757 5.966491 4.938706 0.000000 41 H 4.436612 6.201640 4.705818 2.493313 4.286128 42 H 6.206951 6.988946 4.556936 5.337552 4.233851 43 H 6.830305 5.665774 6.565507 8.234414 9.341149 44 H 7.102118 8.264602 3.738352 4.569103 6.585328 45 H 7.989552 6.769665 7.381947 9.192496 11.158727 46 H 5.410862 4.803141 4.449778 5.924779 9.460705 47 H 9.690137 8.521497 8.766986 10.624902 13.251724 48 H 7.718257 7.075704 6.508780 7.981351 11.877502 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392871 7.468858 0.000000 44 H 5.468298 4.156283 9.291925 0.000000 45 H 11.550384 9.158341 2.244351 10.207813 0.000000 46 H 8.378450 8.120556 4.776502 7.796994 4.282069 47 H 13.082080 11.137480 4.688855 11.499826 2.448299 48 H 10.402247 10.322553 6.323705 9.440466 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900747 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063421055 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665259060 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3107. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3107. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 -0.000003252 -0.000001984 2 9 0.000000409 -0.000003346 -0.000000811 3 9 0.000000129 0.000000010 -0.000000523 4 8 -0.000000233 0.000001372 0.000000624 5 7 -0.000000493 -0.000001765 0.000002969 6 7 0.000000340 0.000000116 -0.000001372 7 7 -0.000000815 -0.000000150 0.000003926 8 7 -0.000000910 -0.000002187 0.000005038 9 7 -0.000000431 0.000004811 0.000000386 10 6 0.000000027 -0.000000273 0.000000015 11 6 0.000000445 -0.000000640 -0.000001849 12 6 -0.000000164 -0.000001825 0.000001328 13 6 0.000000069 -0.000000205 -0.000000124 14 6 0.000000600 0.000001017 -0.000003093 15 6 0.000000455 -0.000001027 -0.000001740 16 6 0.000000211 -0.000001734 -0.000000530 17 6 -0.000000150 0.000001407 0.000000115 18 6 0.000000329 -0.000000632 -0.000001365 19 6 0.000000253 -0.000001707 -0.000000704 20 6 -0.000000108 0.000001502 0.000000034 21 6 -0.000000668 -0.000002838 0.000003636 22 6 0.000000542 -0.000002482 -0.000001695 23 6 0.000000093 -0.000000062 -0.000000403 24 6 0.000000163 0.000000492 -0.000000973 25 6 -0.000001151 -0.000000555 0.000005237 26 6 0.000000196 -0.000000197 -0.000001041 27 6 -0.000000052 0.000002321 -0.000000547 28 6 0.000000076 0.000000890 -0.000000596 29 6 -0.000000260 0.000003445 -0.000000275 30 6 -0.000000163 0.000002727 -0.000000251 31 6 -0.000000122 0.000003940 0.000000005 32 1 0.000000629 -0.000001815 -0.000002374 33 1 -0.000000237 -0.000001630 0.000001648 34 1 0.000000032 -0.000003167 0.000000798 35 1 0.000000416 0.000002202 -0.000002587 36 1 0.000000596 0.000001333 -0.000003186 37 1 0.000000910 0.000000723 -0.000004420 38 1 -0.000000515 0.000001434 0.000001908 39 1 -0.000000270 0.000002609 0.000000471 40 1 0.000000420 -0.000002922 -0.000001013 41 1 -0.000000235 0.000002763 0.000000244 42 1 -0.000000388 -0.000004209 0.000003085 43 1 0.000000590 -0.000003414 -0.000001686 44 1 -0.000001368 0.000000417 0.000006223 45 1 0.000000403 -0.000001604 -0.000001350 46 1 -0.000000058 0.000002868 -0.000000545 47 1 0.000000147 0.000000366 -0.000000718 48 1 -0.000000332 0.000004872 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006223 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000017 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 108 DE= 9.55D-12 DEPred=-3.35D-12 R=-2.85D+00 Trust test=-2.85D+00 RLast= 1.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00096 0.00224 0.00327 0.00372 0.00630 Eigenvalues --- 0.00860 0.00993 0.01305 0.01499 0.01599 Eigenvalues --- 0.01766 0.01875 0.01960 0.02123 0.02126 Eigenvalues --- 0.02181 0.02190 0.02213 0.02231 0.02236 Eigenvalues --- 0.02243 0.02248 0.02258 0.02285 0.02306 Eigenvalues --- 0.02312 0.02317 0.02321 0.02334 0.02509 Eigenvalues --- 0.02545 0.02655 0.03183 0.03283 0.04083 Eigenvalues --- 0.04950 0.05206 0.05214 0.05512 0.05672 Eigenvalues --- 0.05707 0.05753 0.06014 0.06547 0.06647 Eigenvalues --- 0.07536 0.08287 0.08450 0.09352 0.12436 Eigenvalues --- 0.14870 0.15183 0.15513 0.15948 0.15989 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16018 Eigenvalues --- 0.16036 0.16080 0.16100 0.16557 0.17292 Eigenvalues --- 0.18155 0.20100 0.20616 0.21915 0.22200 Eigenvalues --- 0.22656 0.22865 0.23109 0.24048 0.24122 Eigenvalues --- 0.24271 0.24675 0.24778 0.24982 0.25062 Eigenvalues --- 0.25226 0.25874 0.26840 0.27083 0.27995 Eigenvalues --- 0.28787 0.29518 0.29952 0.30681 0.32630 Eigenvalues --- 0.33210 0.33557 0.34137 0.34730 0.34979 Eigenvalues --- 0.35024 0.35060 0.35357 0.35507 0.35824 Eigenvalues --- 0.35936 0.35949 0.35980 0.36036 0.36068 Eigenvalues --- 0.36153 0.36355 0.36505 0.36598 0.36807 Eigenvalues --- 0.37407 0.41552 0.42432 0.42695 0.43119 Eigenvalues --- 0.43565 0.44881 0.45748 0.46481 0.47012 Eigenvalues --- 0.47246 0.47522 0.48142 0.48212 0.48439 Eigenvalues --- 0.48714 0.49755 0.50406 0.51059 0.53002 Eigenvalues --- 0.53556 0.53855 0.56007 0.57028 0.61929 Eigenvalues --- 0.65446 0.66292 1.28555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.68478330D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.55922338D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13051 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30988 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 -0.00001 -0.00001 1.97095 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00001 -0.00001 -0.16933 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98643 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83165 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95813 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93771 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20357 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 -0.00000 0.00000 -0.00001 -0.00001 1.84481 D64 -1.29074 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27493 -0.00000 0.00000 -0.00001 -0.00001 -2.27494 D66 0.87270 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18639 -0.00000 0.00000 -0.00001 -0.00001 -0.18640 D68 2.96124 -0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07007 -0.00000 0.00000 -0.00002 -0.00002 -3.07009 D90 0.07123 -0.00000 0.00000 -0.00002 -0.00002 0.07121 D91 0.07352 -0.00000 0.00000 -0.00003 -0.00003 0.07349 D92 -3.06837 -0.00000 0.00000 -0.00003 -0.00003 -3.06840 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.672770D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564413 2.599772 2 9 0 -3.557544 -0.955223 1.729960 3 9 0 -6.923251 -0.957187 -1.512656 4 8 0 -0.782799 0.323038 -1.210275 5 7 0 -2.190491 1.985939 0.815560 6 7 0 1.565193 -1.041338 0.233700 7 7 0 -1.982652 2.729260 -0.292290 8 7 0 -3.806321 3.454621 0.811022 9 7 0 8.667024 0.760990 -1.745560 10 6 0 -1.503980 -0.181561 -0.113326 11 6 0 -0.863016 -1.542974 0.272742 12 6 0 -1.380928 0.814004 1.059689 13 6 0 -2.968599 -0.394079 -0.487068 14 6 0 -0.774497 -2.470695 -0.935655 15 6 0 0.493440 -1.360956 0.887038 16 6 0 -3.929607 -0.773117 0.443001 17 6 0 -3.407209 -0.213323 -1.795954 18 6 0 2.658352 -0.932573 1.061953 19 6 0 -5.260546 -0.969054 0.133863 20 6 0 -4.733950 -0.399431 -2.159454 21 6 0 -3.286300 2.421608 1.449561 22 6 0 2.399022 -1.179743 2.382807 23 6 0 -5.637142 -0.774503 -1.182867 24 6 0 3.955757 -0.572924 0.480565 25 6 0 -2.976703 3.597030 -0.247117 26 6 0 5.120955 -0.528650 1.253763 27 6 0 4.037005 -0.265520 -0.881538 28 6 0 6.333020 -0.185247 0.687643 29 6 0 5.244372 0.078504 -1.459355 30 6 0 6.401087 0.120820 -0.675776 31 6 0 7.651106 0.474156 -1.265740 32 1 0 -1.516346 -1.984673 1.025785 33 1 0 -0.338600 1.115789 1.145197 34 1 0 -1.705211 0.377029 1.998925 35 1 0 -0.101482 -2.047656 -1.677035 36 1 0 -1.756164 -2.607068 -1.386174 37 1 0 -0.393821 -3.444369 -0.632723 38 1 0 -1.026787 1.259162 -1.300709 39 1 0 -2.679456 0.074558 -2.539651 40 1 0 -5.971757 -1.258744 0.891657 41 1 0 -5.066920 -0.258335 -3.176677 42 1 0 -3.653740 1.967955 2.354747 43 1 0 3.073732 -1.158469 3.221078 44 1 0 -3.098707 4.356367 -1.001159 45 1 0 5.086018 -0.768717 2.306807 46 1 0 3.137264 -0.299837 -1.477189 47 1 0 7.227827 -0.154708 1.292011 48 1 0 5.298240 0.315069 -2.512116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433314 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518664 4.240064 6.279773 0.000000 5 N 4.941210 3.369777 6.039999 2.975037 0.000000 6 N 2.557699 5.337476 8.666633 3.075655 4.858820 7 N 5.852269 4.488339 6.284003 2.841170 1.350205 8 N 7.008595 4.511437 5.880372 4.799389 2.183564 9 N 9.328494 12.824379 15.686397 9.475099 11.222543 10 C 3.786658 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119201 6.344860 2.384906 3.809209 12 C 3.543383 2.883935 6.361715 2.398238 1.445137 13 C 4.970088 2.361557 4.124099 2.411433 2.822548 14 C 3.954069 4.140955 6.358523 2.807210 4.993334 15 C 1.743272 4.157596 7.805694 2.977137 4.290723 16 C 5.210157 1.351983 3.580555 3.719849 3.282638 17 C 6.197006 3.606257 3.605016 2.741939 3.624522 18 C 2.533474 6.251728 9.921509 4.310581 5.664778 19 C 6.520910 2.334081 2.340032 4.850405 4.315313 20 C 7.351533 4.101266 2.349995 4.127287 4.583654 21 C 5.785888 3.399292 5.780864 4.212628 1.338865 22 C 1.710317 5.996440 10.105886 5.029173 5.791497 23 C 7.462296 3.583567 1.340227 4.976946 4.846974 24 C 3.971408 7.626063 11.066770 5.110343 6.666061 25 C 6.972019 4.996920 6.157736 4.057081 2.083992 26 C 4.692396 8.702015 12.365258 6.453772 7.744187 27 C 4.963133 8.060570 11.000178 4.866722 6.836002 28 C 6.063432 9.975096 13.459789 7.382095 8.796627 29 C 6.277314 9.418814 12.211738 6.037270 8.005670 30 C 6.748424 10.301445 13.394045 7.206581 8.917285 31 C 8.171208 11.689789 14.646555 8.435441 10.172233 32 H 2.788454 2.392094 6.060860 3.295995 4.032918 33 H 3.236845 3.872032 7.397231 2.524681 2.072516 34 H 3.184670 2.297471 6.429562 3.339570 2.055345 35 H 4.386802 4.974473 6.910330 2.510428 5.181397 36 H 4.820712 3.960284 5.425578 3.092555 5.111945 37 H 3.909484 4.667682 7.042287 3.831217 5.900321 38 H 5.131434 4.526940 6.302810 0.971615 2.522104 39 H 6.390500 4.478958 4.486537 2.329439 3.892288 40 H 6.938938 2.573578 2.603267 5.817683 4.983144 41 H 8.298885 5.180633 2.589078 4.749571 5.408195 42 H 5.648151 2.990750 5.848329 4.863891 2.123798 43 H 2.442509 6.799894 11.062930 6.058431 6.586794 44 H 7.925248 5.990204 6.566782 4.655631 3.121579 45 H 4.421376 8.664796 12.603426 6.928550 7.922091 46 H 4.892394 7.452233 10.082029 3.978204 6.234296 47 H 6.760355 10.823902 14.448638 8.405939 9.670269 48 H 7.097907 9.901200 12.328114 6.218833 8.363392 6 7 8 9 10 6 N 0.000000 7 N 5.203968 0.000000 8 N 7.028522 2.251491 0.000000 9 N 7.589589 10.927108 13.014457 0.000000 10 C 3.206161 2.955340 4.401933 10.344173 0.000000 11 C 2.479791 4.452508 5.824839 10.010167 1.553489 12 C 3.578294 2.420356 3.594054 10.432334 1.543457 13 C 4.636132 3.281047 4.147204 11.760345 1.526419 14 C 2.980705 5.377089 6.881294 10.012095 2.539390 15 C 1.295247 4.924602 6.456276 8.845378 2.526141 16 C 5.505323 4.074055 4.245517 12.877049 2.557949 17 C 5.434141 3.598494 4.517679 12.113585 2.540576 18 C 1.375802 6.064810 7.816805 6.845029 4.389797 19 C 6.826852 4.960213 4.705552 14.159890 3.846171 20 C 6.768932 4.565594 4.953579 13.457488 3.829727 21 C 6.083362 2.197314 1.321087 12.483926 3.520763 22 C 2.309348 6.452559 7.902792 7.752271 4.739249 23 C 7.345169 5.140504 5.021254 14.397345 4.310281 24 C 2.448500 6.838598 8.751010 5.378754 5.505870 25 C 6.509567 1.320303 1.352110 12.077451 4.057655 26 C 3.734544 7.966523 9.785639 4.820136 6.773417 27 C 2.820550 6.749237 8.844318 4.820512 5.594615 28 C 4.865298 8.865947 10.773583 3.501916 7.877826 29 C 4.202004 7.785784 9.923096 3.501749 6.886196 30 C 5.056049 8.788521 10.840479 2.586257 7.930818 31 C 6.448517 9.941951 12.019514 1.159565 9.250601 32 H 3.318609 4.916901 5.905593 10.905047 2.132824 33 H 3.018021 2.715247 4.196057 9.464863 2.150607 34 H 3.977855 3.295395 3.911183 11.034122 2.194111 35 H 2.727891 5.317447 7.084582 9.207600 2.809714 36 H 4.013342 5.451997 6.765714 10.959736 2.750785 37 H 3.219159 6.383884 7.831067 10.050989 3.485418 38 H 3.790128 2.022814 4.123743 9.716792 1.926986 39 H 5.191699 3.547338 4.890978 11.394928 2.708208 40 H 7.568738 5.763580 5.187623 15.010934 4.704396 41 H 7.498580 5.172825 5.592575 13.845878 4.699421 42 H 6.386858 3.221634 2.148615 13.041109 3.915773 43 H 3.348707 7.281841 8.626940 7.722482 5.747003 44 H 7.239618 2.096557 2.144263 12.325311 4.891237 45 H 4.094912 8.304050 9.957291 5.620079 7.044847 46 H 2.438928 6.065719 8.218590 5.636988 4.838931 47 H 5.828513 9.780604 11.619425 3.483766 8.844216 48 H 4.828559 7.985445 10.187887 3.483556 7.229871 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054120 0.000000 15 C 1.500153 2.876372 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838904 4.483979 17 C 3.538417 3.649098 1.392205 3.573096 4.871403 18 C 3.659983 4.400719 5.861060 4.259191 2.213810 19 C 4.436997 4.368968 2.443189 4.850096 5.816288 20 C 4.712473 4.803964 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432135 5.994417 5.376862 22 C 3.901948 4.473667 6.137166 4.769693 2.429281 23 C 5.049914 5.066337 2.783879 5.155919 6.497112 24 C 4.919833 5.544292 6.993927 5.289850 3.574054 25 C 5.581896 3.464025 3.998323 6.491616 6.157094 26 C 6.148102 6.641903 8.275838 6.581903 4.716049 27 C 5.193694 5.855574 7.017879 5.293040 4.109100 28 C 7.334745 7.787292 9.377829 7.640364 5.960096 29 C 6.552064 7.126090 8.283814 6.557397 5.490808 30 C 7.512329 8.003257 9.385721 7.633642 6.287953 31 C 8.884031 9.332779 10.683552 8.931510 7.696381 32 H 1.090418 2.802156 2.632062 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169270 2.625490 34 H 2.715771 1.085482 2.893254 4.193748 3.015120 35 H 2.153199 4.161219 3.517200 1.086993 2.720287 36 H 2.163796 4.222177 2.678752 1.088685 3.432347 37 H 2.157618 4.687471 3.994367 1.088450 2.727181 38 H 3.217847 2.427975 2.676911 3.756161 3.736622 39 H 3.718255 3.897205 2.125164 3.560896 4.885710 40 H 5.153938 5.039864 3.415770 5.640869 6.466006 41 H 5.587630 5.716927 3.413997 5.323685 6.974752 42 H 4.944645 2.859099 3.758262 6.230442 5.516785 43 H 4.933407 5.329751 7.130526 5.814570 3.485204 44 H 6.436099 4.443669 4.779953 7.212144 7.011176 45 H 6.334658 6.773603 8.533636 6.910566 4.843373 46 H 4.539811 5.300043 6.186338 4.506412 3.702074 47 H 8.272118 8.666202 10.353238 8.623427 6.853540 48 H 7.012049 7.590654 8.540746 6.864680 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618892 6.743589 0.000000 19 C 1.380346 2.780320 7.973182 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410759 4.182206 6.836641 4.138272 4.804055 22 C 6.631722 7.218610 1.368576 7.985682 8.492368 23 C 2.357779 2.379790 8.595315 1.383275 1.382085 24 C 7.887995 7.715253 1.466499 9.231325 9.083546 25 C 4.525756 4.135580 7.347435 5.119590 4.766199 26 C 9.090092 9.062549 2.502870 10.451014 10.430048 27 C 8.091907 7.500347 2.474430 9.379256 8.864573 28 C 10.282361 10.051920 3.768526 11.633219 11.429333 29 C 9.407769 8.663044 3.750570 10.676564 10.014264 30 C 10.429479 9.877709 4.258803 11.740402 11.245489 31 C 11.772357 11.092343 5.685475 13.067230 12.447951 32 H 2.762486 3.830829 4.305384 3.980708 4.797052 33 H 4.117812 4.453456 3.631038 5.440121 5.704008 34 H 2.948164 4.200764 4.651200 4.234478 5.202718 35 H 4.557800 3.782426 4.045016 5.573030 4.940560 36 H 3.381288 2.936645 5.318384 4.156236 3.786665 37 H 4.560104 4.568728 4.300792 5.513606 5.517180 38 H 3.949310 2.842515 4.895521 4.994763 4.151076 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637949 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353260 4.695431 7.065896 4.017483 5.210507 43 H 7.544068 8.250243 2.210291 8.889711 9.512421 44 H 5.393292 4.648542 8.085361 5.858492 5.160745 45 H 9.206263 9.448599 2.733143 10.574176 10.794241 46 H 7.338377 6.552802 2.660255 8.577094 7.901355 47 H 11.206765 11.074429 4.640916 12.568370 12.452173 48 H 9.750386 8.750824 4.615148 10.960754 10.063782 21 22 23 24 25 21 C 0.000000 22 C 6.794377 0.000000 23 C 4.761435 8.801033 0.000000 24 C 7.896427 2.531834 9.738140 0.000000 25 C 2.087146 7.657184 5.202294 8.122625 0.000000 26 C 8.912031 3.017877 11.033325 1.399100 9.211185 27 C 8.141589 3.764936 9.692213 1.398722 8.032053 28 C 9.995375 4.397607 12.129749 2.417551 10.092092 29 C 9.312588 4.943826 10.918399 2.418300 9.024169 30 C 10.181166 5.202204 12.082124 2.792498 10.010531 31 C 11.436444 6.605427 13.347043 4.219189 11.123859 32 H 4.767350 4.221319 4.829452 5.677519 5.908326 33 H 3.238323 3.780968 6.088319 4.662080 3.880036 34 H 2.642337 4.406317 5.187476 5.937541 4.126718 35 H 6.316089 4.846454 5.701636 4.826103 6.494154 36 H 5.972460 5.788613 4.296699 6.344170 6.424795 37 H 6.863820 4.692752 5.909590 5.329488 7.510077 38 H 3.744418 5.590413 5.040343 5.599573 3.221468 39 H 4.668052 7.182952 3.362987 7.318947 4.213298 40 H 4.589981 8.502923 2.156410 9.959663 5.817705 41 H 5.635138 9.353991 2.137022 9.740795 5.274009 42 H 1.077115 6.822369 4.895883 8.238512 3.143558 43 H 7.510341 1.076282 9.768392 2.937898 8.441024 44 H 3.128021 8.504397 5.727347 8.732633 1.077061 45 H 9.000486 2.719313 11.276702 2.156614 9.517863 46 H 7.565335 4.027258 8.792163 2.139464 7.353858 47 H 10.826315 5.055482 13.115510 3.397027 10.980750 48 H 9.686419 5.882194 11.069627 3.398078 9.185649 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798952 6.118258 8.060076 7.492659 8.367447 33 H 5.702868 5.016133 6.812677 6.247338 7.051900 34 H 6.926187 6.456236 8.163870 7.768239 8.540008 35 H 6.178253 4.575577 7.103738 5.757265 6.927353 36 H 7.654009 6.268836 8.694873 7.498344 8.630573 37 H 6.517132 5.458866 7.590496 6.699491 7.673540 38 H 6.893209 5.304936 7.759292 6.383303 7.540535 39 H 8.694841 6.926459 9.576410 7.997131 9.269974 40 H 11.122608 10.213032 12.353200 11.537636 12.547801 41 H 11.112816 9.388779 12.037315 10.458748 11.743656 42 H 9.189150 8.637680 10.351372 9.863763 10.662811 43 H 2.908285 4.307750 4.241274 5.305491 5.281415 44 H 9.823997 8.502619 10.603574 9.387067 10.406336 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370168 3.318766 0.000000 34 H 9.910002 2.561309 1.772637 0.000000 35 H 8.162801 3.051400 4.246010 4.686547 0.000000 36 H 9.899756 2.502485 4.719850 4.512906 1.770738 37 H 8.970864 2.478190 4.894802 4.821659 1.768292 38 H 8.713396 4.021779 2.544919 3.482241 3.454397 39 H 10.416478 4.278502 4.487969 4.651807 3.448745 40 H 13.901068 4.516154 6.118426 4.701617 6.456058 41 H 12.881630 5.766065 6.551627 6.204163 5.486909 42 H 11.964067 4.685921 3.630338 2.540555 6.708124 43 H 6.614329 5.154682 4.596253 5.166208 5.904587 44 H 11.432411 6.842599 4.767220 5.174695 7.102934 45 H 4.570285 6.834529 5.858940 6.894078 6.664596 46 H 4.584599 5.546137 4.578486 5.999256 3.685687 47 H 2.667720 8.937574 7.673757 8.976728 8.131253 48 H 2.667347 8.015244 6.766909 8.330766 5.952884 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935356 4.792709 0.000000 39 H 3.061714 4.609050 2.381088 0.000000 40 H 4.977722 6.181752 5.966494 4.938706 0.000000 41 H 4.436616 6.201643 4.705819 2.493313 4.286128 42 H 6.206941 6.988941 4.556932 5.337538 4.233842 43 H 6.830307 5.665778 6.565497 8.234410 9.341152 44 H 7.102118 8.264602 3.738350 4.569094 6.585336 45 H 7.989561 6.769682 7.381927 9.192488 11.158725 46 H 5.410844 4.803100 4.449824 5.924797 9.460718 47 H 9.690142 8.521502 8.766977 10.624898 13.251724 48 H 7.718241 7.075666 6.508823 7.981367 11.877516 41 42 43 44 45 41 H 0.000000 42 H 6.127814 0.000000 43 H 10.392869 7.468865 0.000000 44 H 5.468292 4.156283 9.291916 0.000000 45 H 11.550378 9.158332 2.244347 10.207784 0.000000 46 H 8.378461 8.120613 4.776504 7.797062 4.282069 47 H 13.082077 11.137487 4.688853 11.499815 2.448298 48 H 10.402258 10.322613 6.323706 9.440540 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900753 0.0620328 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4059547157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3661385112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2314 2228. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1587 757. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000691 -0.000003275 -0.000002089 2 9 0.000000403 -0.000003322 -0.000000853 3 9 0.000000124 0.000000009 -0.000000513 4 8 -0.000000174 0.000001364 0.000000631 5 7 -0.000000595 -0.000001768 0.000002890 6 7 0.000000263 0.000000161 -0.000001500 7 7 -0.000000813 -0.000000188 0.000003939 8 7 -0.000000969 -0.000002193 0.000005083 9 7 -0.000000321 0.000004847 0.000000326 10 6 0.000000056 -0.000000291 0.000000015 11 6 0.000000430 -0.000000590 -0.000001849 12 6 -0.000000173 -0.000001804 0.000001369 13 6 0.000000010 -0.000000217 -0.000000115 14 6 0.000000610 0.000000993 -0.000003100 15 6 0.000000390 -0.000001049 -0.000001651 16 6 0.000000204 -0.000001759 -0.000000514 17 6 -0.000000135 0.000001384 0.000000135 18 6 0.000000284 -0.000000709 -0.000001287 19 6 0.000000314 -0.000001686 -0.000000666 20 6 -0.000000112 0.000001492 0.000000024 21 6 -0.000000534 -0.000002832 0.000003783 22 6 0.000000518 -0.000002481 -0.000001571 23 6 0.000000065 -0.000000046 -0.000000444 24 6 0.000000233 0.000000513 -0.000000988 25 6 -0.000001102 -0.000000548 0.000005176 26 6 0.000000341 -0.000000215 -0.000000982 27 6 0.000000021 0.000002391 -0.000000700 28 6 0.000000126 0.000000932 -0.000000852 29 6 -0.000000023 0.000003488 -0.000000149 30 6 -0.000000034 0.000002772 -0.000000334 31 6 -0.000000665 0.000003795 0.000000279 32 1 0.000000622 -0.000001800 -0.000002374 33 1 -0.000000264 -0.000001618 0.000001666 34 1 0.000000040 -0.000003168 0.000000767 35 1 0.000000418 0.000002198 -0.000002597 36 1 0.000000617 0.000001340 -0.000003175 37 1 0.000000907 0.000000727 -0.000004421 38 1 -0.000000531 0.000001419 0.000001899 39 1 -0.000000281 0.000002590 0.000000474 40 1 0.000000404 -0.000002912 -0.000001012 41 1 -0.000000233 0.000002754 0.000000230 42 1 -0.000000371 -0.000004191 0.000003053 43 1 0.000000601 -0.000003410 -0.000001700 44 1 -0.000001373 0.000000433 0.000006191 45 1 0.000000390 -0.000001638 -0.000001348 46 1 -0.000000102 0.000002887 -0.000000546 47 1 0.000000100 0.000000328 -0.000000720 48 1 -0.000000376 0.000004893 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000051 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 109 DE= -3.18D-12 DEPred=-2.67D-12 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00111 0.00257 0.00319 0.00394 0.00626 Eigenvalues --- 0.00839 0.00992 0.01293 0.01506 0.01598 Eigenvalues --- 0.01759 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02210 0.02231 0.02236 Eigenvalues --- 0.02243 0.02247 0.02258 0.02285 0.02306 Eigenvalues --- 0.02316 0.02317 0.02321 0.02334 0.02507 Eigenvalues --- 0.02545 0.02652 0.03176 0.03268 0.04073 Eigenvalues --- 0.04938 0.05151 0.05209 0.05509 0.05664 Eigenvalues --- 0.05679 0.05748 0.06021 0.06531 0.06624 Eigenvalues --- 0.07520 0.08283 0.08445 0.09338 0.12397 Eigenvalues --- 0.14765 0.15151 0.15499 0.15931 0.15987 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16019 Eigenvalues --- 0.16035 0.16080 0.16098 0.16545 0.17291 Eigenvalues --- 0.18120 0.20046 0.20616 0.21898 0.22179 Eigenvalues --- 0.22615 0.22815 0.23082 0.24006 0.24078 Eigenvalues --- 0.24267 0.24647 0.24778 0.24980 0.25058 Eigenvalues --- 0.25231 0.25876 0.26778 0.27059 0.27949 Eigenvalues --- 0.28753 0.29491 0.29905 0.30637 0.32568 Eigenvalues --- 0.33186 0.33511 0.34093 0.34727 0.34978 Eigenvalues --- 0.35023 0.35059 0.35355 0.35492 0.35814 Eigenvalues --- 0.35935 0.35947 0.35975 0.36038 0.36065 Eigenvalues --- 0.36150 0.36367 0.36503 0.36597 0.36801 Eigenvalues --- 0.37334 0.41573 0.42422 0.42776 0.43138 Eigenvalues --- 0.43568 0.44821 0.45672 0.46418 0.46977 Eigenvalues --- 0.47179 0.47518 0.48030 0.48221 0.48433 Eigenvalues --- 0.48720 0.49664 0.50406 0.51032 0.52953 Eigenvalues --- 0.53546 0.53845 0.55956 0.57016 0.61867 Eigenvalues --- 0.65422 0.66190 1.28491 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.98773862D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.11200232D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30988 0.00000 0.00000 0.00000 0.00000 1.30988 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13146 0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97095 0.00000 0.00000 0.00000 0.00000 1.97095 D14 -2.23647 0.00000 0.00000 -0.00000 -0.00000 -2.23647 D15 -0.16933 0.00000 0.00000 -0.00000 -0.00000 -0.16933 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13919 0.00000 0.00000 0.00001 0.00001 -3.13918 D24 -0.00385 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00001 0.00001 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00001 0.00001 -3.00427 D33 -2.98643 0.00000 0.00000 0.00001 0.00001 -2.98642 D34 -0.83165 0.00000 0.00000 0.00001 0.00001 -0.83164 D35 1.21776 0.00000 0.00000 0.00001 0.00001 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79418 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00001 0.00001 -3.04000 D49 0.10127 0.00000 0.00000 0.00001 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00001 0.00001 1.18378 D51 -1.95813 0.00000 0.00000 0.00001 0.00001 -1.95812 D52 -0.93771 -0.00000 0.00000 0.00001 0.00001 -0.93770 D53 2.20357 0.00000 0.00000 0.00001 0.00001 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12644 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 -0.00000 0.00000 0.00000 0.00000 -1.04233 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11335 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07044 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84481 0.00000 0.00000 0.00003 0.00003 1.84484 D64 -1.29075 0.00000 0.00000 0.00003 0.00003 -1.29073 D65 -2.27494 0.00000 0.00000 0.00003 0.00003 -2.27491 D66 0.87269 0.00000 0.00000 0.00003 0.00003 0.87271 D67 -0.18640 0.00000 0.00000 0.00003 0.00003 -0.18637 D68 2.96123 0.00000 0.00000 0.00003 0.00003 2.96125 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07009 0.00000 0.00000 0.00011 0.00011 -3.06998 D90 0.07121 0.00000 0.00000 0.00011 0.00011 0.07132 D91 0.07349 0.00000 0.00000 0.00012 0.00012 0.07361 D92 -3.06840 0.00000 0.00000 0.00012 0.00012 -3.06828 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00001 0.00001 -3.13958 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00001 0.00001 0.00230 D104 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00001 -0.00001 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00001 -0.00001 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000576 0.000006 NO RMS Displacement 0.000085 0.000004 NO Predicted change in Energy=-5.022122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564445 2.599787 2 9 0 -3.557542 -0.955171 1.729978 3 9 0 -6.923255 -0.957183 -1.512633 4 8 0 -0.782792 0.322993 -1.210292 5 7 0 -2.190461 1.985946 0.815518 6 7 0 1.565184 -1.041348 0.233717 7 7 0 -1.982620 2.729244 -0.292347 8 7 0 -3.806275 3.454645 0.810959 9 7 0 8.666982 0.761086 -1.745551 10 6 0 -1.503974 -0.181578 -0.113331 11 6 0 -0.863023 -1.542990 0.272762 12 6 0 -1.380908 0.814008 1.059666 13 6 0 -2.968596 -0.394089 -0.487065 14 6 0 -0.774510 -2.470732 -0.935619 15 6 0 0.493433 -1.360973 0.887057 16 6 0 -3.929606 -0.773093 0.443014 17 6 0 -3.407205 -0.213364 -1.795956 18 6 0 2.658346 -0.932591 1.061967 19 6 0 -5.260548 -0.969024 0.133884 20 6 0 -4.733949 -0.399468 -2.159449 21 6 0 -3.286262 2.421638 1.449515 22 6 0 2.399022 -1.179774 2.382820 23 6 0 -5.637144 -0.774505 -1.182850 24 6 0 3.955745 -0.572925 0.480576 25 6 0 -2.976661 3.597025 -0.247185 26 6 0 5.120971 -0.528787 1.253739 27 6 0 4.036957 -0.265365 -0.881494 28 6 0 6.333029 -0.185359 0.687618 29 6 0 5.244316 0.078685 -1.459311 30 6 0 6.401059 0.120869 -0.675767 31 6 0 7.651069 0.474231 -1.265732 32 1 0 -1.516359 -1.984670 1.025811 33 1 0 -0.338576 1.115784 1.145160 34 1 0 -1.705189 0.377055 1.998912 35 1 0 -0.101490 -2.047712 -1.677004 36 1 0 -1.756177 -2.607105 -1.386138 37 1 0 -0.393844 -3.444405 -0.632669 38 1 0 -1.026771 1.259118 -1.300743 39 1 0 -2.679450 0.074489 -2.539661 40 1 0 -5.971760 -1.258687 0.891687 41 1 0 -5.066919 -0.258396 -3.176676 42 1 0 -3.653703 1.968004 2.354711 43 1 0 3.073734 -1.158497 3.221088 44 1 0 -3.098661 4.356350 -1.001242 45 1 0 5.086062 -0.768988 2.306754 46 1 0 3.137193 -0.299581 -1.477117 47 1 0 7.227859 -0.154927 1.291958 48 1 0 5.298156 0.315374 -2.512046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433324 0.000000 3 F 8.724054 4.673602 0.000000 4 O 4.518684 4.240062 6.279773 0.000000 5 N 4.941241 3.369765 6.040003 2.975038 0.000000 6 N 2.557699 5.337467 8.666627 3.075643 4.858793 7 N 5.852302 4.488328 6.284005 2.841171 1.350205 8 N 7.008626 4.511423 5.880380 4.799390 2.183564 9 N 9.328493 12.824345 15.686369 9.475054 11.222452 10 C 3.786675 2.865898 5.650505 1.406421 2.456051 11 C 2.829619 3.119206 6.344858 2.384907 3.809208 12 C 3.543412 2.883929 6.361717 2.398238 1.445138 13 C 4.970099 2.361556 4.124099 2.411432 2.822549 14 C 3.954057 4.140967 6.358525 2.807208 4.993334 15 C 1.743272 4.157595 7.805691 2.977141 4.290720 16 C 5.210166 1.351983 3.580556 3.719848 3.282634 17 C 6.197014 3.606256 3.605016 2.741939 3.624531 18 C 2.533473 6.251721 9.921504 4.310578 5.664762 19 C 6.520916 2.334082 2.340032 4.850404 4.315311 20 C 7.351538 4.101266 2.349995 4.127286 4.583662 21 C 5.785917 3.399277 5.780871 4.212629 1.338865 22 C 1.710317 5.996441 10.105887 5.029185 5.791509 23 C 7.462301 3.583567 1.340227 4.976946 4.846977 24 C 3.971408 7.626048 11.066760 5.110327 6.666023 25 C 6.972052 4.996907 6.157741 4.057082 2.083992 26 C 4.692398 8.702023 12.365263 6.453790 7.744221 27 C 4.963129 8.060523 11.000145 4.866647 6.835860 28 C 6.063434 9.975095 13.459787 7.382099 8.796636 29 C 6.277310 9.418765 12.211701 6.037195 8.005523 30 C 6.748422 10.301418 13.394024 7.206545 8.917212 31 C 8.171207 11.689758 14.646529 8.435399 10.172148 32 H 2.788453 2.392101 6.060854 3.295996 4.032918 33 H 3.236883 3.872029 7.397233 2.524678 2.072516 34 H 3.184694 2.297469 6.429568 3.339570 2.055345 35 H 4.386791 4.974482 6.910336 2.510426 5.181396 36 H 4.820703 3.960300 5.425581 3.092551 5.111947 37 H 3.909461 4.667695 7.042288 3.831216 5.900322 38 H 5.131459 4.526936 6.302810 0.971615 2.522105 39 H 6.390509 4.478958 4.486537 2.329439 3.892301 40 H 6.938943 2.573578 2.603268 5.817682 4.983139 41 H 8.298889 5.180633 2.589078 4.749570 5.408206 42 H 5.648176 2.990734 5.848336 4.863891 2.123797 43 H 2.442509 6.799895 11.062931 6.058444 6.586809 44 H 7.925282 5.990191 6.566786 4.655633 3.121579 45 H 4.421380 8.664827 12.603444 6.928598 7.922198 46 H 4.892386 7.452162 10.081979 3.978074 6.234076 47 H 6.760359 10.823915 14.448646 8.405962 9.670320 48 H 7.097903 9.901133 12.328061 6.218725 8.363185 6 7 8 9 10 6 N 0.000000 7 N 5.203942 0.000000 8 N 7.028495 2.251491 0.000000 9 N 7.589585 10.927006 13.014344 0.000000 10 C 3.206147 2.955340 4.401934 10.344134 0.000000 11 C 2.479790 4.452508 5.824839 10.010162 1.553489 12 C 3.578267 2.420356 3.594054 10.432264 1.543457 13 C 4.636122 3.281048 4.147207 11.760310 1.526418 14 C 2.980714 5.377089 6.881296 10.012113 2.539390 15 C 1.295247 4.924602 6.456273 8.845375 2.526140 16 C 5.505314 4.074050 4.245511 12.877017 2.557948 17 C 5.434132 3.598503 4.517693 12.113550 2.540576 18 C 1.375802 6.064797 7.816788 6.845028 4.389790 19 C 6.826845 4.960209 4.705549 14.159860 3.846171 20 C 6.768924 4.565602 4.953593 13.457457 3.829727 21 C 6.083335 2.197314 1.321087 12.483826 3.520763 22 C 2.309349 6.452575 7.902803 7.752271 4.739256 23 C 7.345161 5.140506 5.021261 14.397315 4.310281 24 C 2.448498 6.838560 8.750968 5.378753 5.505853 25 C 6.509541 1.320303 1.352111 12.077337 4.057655 26 C 3.734540 7.966565 9.785679 4.820136 6.773429 27 C 2.820550 6.749080 8.844160 4.820512 5.594552 28 C 4.865294 8.865960 10.773594 3.501915 7.877827 29 C 4.202003 7.785619 9.922925 3.501749 6.886133 30 C 5.056045 8.788441 10.840392 2.586257 7.930786 31 C 6.448513 9.941857 12.019412 1.159565 9.250564 32 H 3.318611 4.916902 5.905592 10.905047 2.132824 33 H 3.017988 2.715246 4.196057 9.464782 2.150605 34 H 3.977829 3.295395 3.911183 11.034057 2.194113 35 H 2.727898 5.317447 7.084584 9.207614 2.809714 36 H 4.013348 5.451997 6.765718 10.959750 2.750785 37 H 3.219177 6.383884 7.831069 10.051031 3.485418 38 H 3.790111 2.022815 4.123745 9.716724 1.926986 39 H 5.191689 3.547354 4.890996 11.394891 2.708208 40 H 7.568731 5.763573 5.187614 15.010906 4.704395 41 H 7.498572 5.172837 5.592595 13.845847 4.699420 42 H 6.386830 3.221633 2.148615 13.041016 3.915772 43 H 3.348707 7.281859 8.626954 7.722482 5.747011 44 H 7.239594 2.096558 2.144263 12.325189 4.891238 45 H 4.094904 8.304168 9.957416 5.620079 7.044887 46 H 2.438930 6.065471 8.218348 5.636989 4.838829 47 H 5.828508 9.780664 11.619487 3.483765 8.844233 48 H 4.828559 7.985206 10.187642 3.483556 7.229783 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876368 3.848210 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838912 4.483977 17 C 3.538413 3.649102 1.392205 3.573091 4.871401 18 C 3.659982 4.400703 5.861055 4.259194 2.213810 19 C 4.436998 4.368968 2.443189 4.850103 5.816287 20 C 4.712469 4.803968 2.431742 4.633039 6.126272 21 C 4.793236 2.523258 3.432138 5.994418 5.376858 22 C 3.901949 4.473676 6.137170 4.769687 2.429282 23 C 5.049912 5.066339 2.783879 5.155921 6.497110 24 C 4.919831 5.544258 6.993912 5.289858 3.574053 25 C 5.581896 3.464025 3.998324 6.491617 6.157094 26 C 6.148098 6.641927 8.275847 6.581880 4.716047 27 C 5.193691 5.855459 7.017828 5.293088 4.109098 28 C 7.334741 7.787296 9.377828 7.640349 5.960094 29 C 6.552060 7.125976 8.283761 6.557442 5.490806 30 C 7.512324 8.003198 9.385692 7.633656 6.287950 31 C 8.884025 9.332713 10.683519 8.931527 7.696378 32 H 1.090418 2.802159 2.632059 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169267 2.625488 34 H 2.715771 1.085482 2.893258 4.193749 3.015113 35 H 2.153199 4.161216 3.517204 1.086993 2.720286 36 H 2.163796 4.222179 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427975 2.676910 3.756160 3.736625 39 H 3.718248 3.897211 2.125164 3.560885 4.885707 40 H 5.153940 5.039862 3.415770 5.640879 6.466004 41 H 5.587624 5.716932 3.413997 5.323677 6.974748 42 H 4.944642 2.859099 3.758263 6.230442 5.516778 43 H 4.933408 5.329762 7.130531 5.814564 3.485205 44 H 6.436100 4.443670 4.779955 7.212146 7.011177 45 H 6.334651 6.773685 8.533667 6.910515 4.843369 46 H 4.539809 5.299866 6.186258 4.506499 3.702071 47 H 8.272112 8.666237 10.353251 8.623396 6.853538 48 H 7.012046 7.590497 8.540671 6.864749 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618887 6.743584 0.000000 19 C 1.380347 2.780320 7.973177 0.000000 20 C 2.749433 1.388168 8.081322 2.420966 0.000000 21 C 3.410754 4.182217 6.836623 4.138270 4.804067 22 C 6.631724 7.218614 1.368576 7.985683 8.492370 23 C 2.357779 2.379791 8.595310 1.383275 1.382085 24 C 7.887981 7.715240 1.466499 9.231314 9.083535 25 C 4.525750 4.135592 7.347421 5.119586 4.766211 26 C 9.090100 9.062556 2.502869 10.451020 10.430054 27 C 8.091862 7.500300 2.474428 9.379217 8.864532 28 C 10.282360 10.051919 3.768525 11.633218 11.429332 29 C 9.407721 8.662993 3.750568 10.676522 10.014219 30 C 10.429453 9.877681 4.258802 11.740378 11.245464 31 C 11.772327 11.092311 5.685474 13.067202 12.447921 32 H 2.762486 3.830822 4.305385 3.980706 4.797044 33 H 4.117811 4.453457 3.631020 5.440121 5.704010 34 H 2.948167 4.200771 4.651180 4.234482 5.202724 35 H 4.557807 3.782425 4.045017 5.573039 4.940560 36 H 3.381300 2.936638 5.318386 4.156247 3.786660 37 H 4.560111 4.568721 4.300798 5.513612 5.517174 38 H 3.949307 2.842518 4.895516 4.994761 4.151078 39 H 3.343298 1.079623 6.517515 3.859900 2.142466 40 H 2.146509 3.859154 8.637944 1.078885 3.402921 41 H 3.828910 2.159413 8.837440 3.391502 1.079592 42 H 3.353255 4.695440 7.065876 4.017481 5.210517 43 H 7.544071 8.250248 2.210291 8.889713 9.512425 44 H 5.393287 4.648554 8.085348 5.858488 5.160758 45 H 9.206292 9.448626 2.733141 10.574200 10.794263 46 H 7.338308 6.552727 2.660252 8.577034 7.901292 47 H 11.206777 11.074440 4.640916 12.568381 12.452183 48 H 9.750320 8.750752 4.615147 10.960695 10.063719 21 22 23 24 25 21 C 0.000000 22 C 6.794386 0.000000 23 C 4.761441 8.801034 0.000000 24 C 7.896386 2.531834 9.738128 0.000000 25 C 2.087147 7.657199 5.202299 8.122584 0.000000 26 C 8.912065 3.017882 11.033331 1.399100 9.211229 27 C 8.141444 3.764932 9.692175 1.398722 8.031888 28 C 9.995383 4.397610 12.129747 2.417550 10.092106 29 C 9.312436 4.943823 10.918358 2.418300 9.023992 30 C 10.181088 5.202204 12.082101 2.792497 10.010443 31 C 11.436353 6.605427 13.347015 4.219188 11.123755 32 H 4.767350 4.221319 4.829446 5.677520 5.908326 33 H 3.238323 3.780983 6.088320 4.662039 3.880035 34 H 2.642338 4.406319 5.187482 5.937507 4.126718 35 H 6.316089 4.846447 5.701641 4.826107 6.494155 36 H 5.972465 5.788609 4.296702 6.344176 6.424797 37 H 6.863820 4.692742 5.909591 5.329506 7.510078 38 H 3.744419 5.590428 5.040343 5.599549 3.221469 39 H 4.668067 7.182957 3.362987 7.318934 4.213317 40 H 4.589974 8.502923 2.156410 9.959651 5.817697 41 H 5.635154 9.353994 2.137023 9.740784 5.274027 42 H 1.077115 6.822374 4.895889 8.238471 3.143559 43 H 7.510352 1.076282 9.768394 2.937898 8.441042 44 H 3.128021 8.504414 5.727351 8.732593 1.077061 45 H 9.000597 2.719322 11.276724 2.156613 9.517992 46 H 7.565115 4.027250 8.792106 2.139464 7.353602 47 H 10.826368 5.055488 13.115519 3.397027 10.980816 48 H 9.686204 5.882190 11.069570 3.398077 9.185391 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381130 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399007 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798948 6.118262 8.060073 7.492662 8.367447 33 H 5.702900 5.015993 6.812682 6.247202 7.051831 34 H 6.926204 6.456135 8.163868 7.768137 8.539953 35 H 6.178227 4.575625 7.103719 5.757308 6.927364 36 H 7.653987 6.268876 8.694858 7.498381 8.630583 37 H 6.517097 5.458956 7.590477 6.699578 7.673574 38 H 6.893237 5.304823 7.759300 6.383189 7.540482 39 H 8.694849 6.926409 9.576410 7.997077 9.269946 40 H 11.122613 10.212995 12.353198 11.537596 12.547779 41 H 11.112821 9.388741 12.037313 10.458706 11.743632 42 H 9.189180 8.637546 10.351376 9.863622 10.662737 43 H 2.908294 4.307744 4.241281 5.305486 5.281415 44 H 9.824045 8.502448 10.603591 9.386880 10.406244 45 H 1.080627 3.393992 2.125359 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370091 3.318770 0.000000 34 H 9.909940 2.561313 1.772638 0.000000 35 H 8.162813 3.051400 4.246002 4.686546 0.000000 36 H 9.899768 2.502486 4.719848 4.512911 1.770738 37 H 8.970903 2.478190 4.894799 4.821660 1.768292 38 H 8.713333 4.021779 2.544916 3.482242 3.454395 39 H 10.416445 4.278494 4.487972 4.651814 3.448738 40 H 13.901041 4.516153 6.118425 4.701620 6.456068 41 H 12.881602 5.766055 6.551630 6.204170 5.486907 42 H 11.963981 4.685920 3.630339 2.540555 6.708124 43 H 6.614329 5.154683 4.596270 5.166212 5.904580 44 H 11.432301 6.842599 4.767219 5.174696 7.102936 45 H 4.570286 6.834519 5.859041 6.894147 6.664545 46 H 4.584599 5.546144 4.578271 5.999106 3.685781 47 H 2.667719 8.937569 7.673799 8.976755 8.131220 48 H 2.667346 8.015251 6.766725 8.330629 5.952953 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061698 4.609038 2.381095 0.000000 40 H 4.977736 6.181762 5.966491 4.938706 0.000000 41 H 4.436606 6.201633 4.705822 2.493312 4.286128 42 H 6.206945 6.988941 4.556933 5.337550 4.233835 43 H 6.830303 5.665767 6.565513 8.234417 9.341152 44 H 7.102120 8.264603 3.738352 4.569115 6.585327 45 H 7.989515 6.769596 7.382003 9.192517 11.158748 46 H 5.410916 4.803252 4.449634 5.924716 9.460663 47 H 9.690112 8.521456 8.767014 10.624910 13.251734 48 H 7.718301 7.075793 6.508656 7.981289 11.877461 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392872 7.468871 0.000000 44 H 5.468312 4.156283 9.291936 0.000000 45 H 11.550399 9.158434 2.244368 10.207919 0.000000 46 H 8.378403 8.120413 4.776494 7.796795 4.282068 47 H 13.082085 11.137535 4.688864 11.499887 2.448301 48 H 10.402197 10.322417 6.323700 9.440262 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900737 0.0620333 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4074858425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3676696309 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000005 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 809 239. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000549 -0.000003388 -0.000002128 2 9 0.000000381 -0.000003343 -0.000000894 3 9 0.000000212 0.000000021 -0.000000457 4 8 -0.000000141 0.000001365 0.000000573 5 7 -0.000000398 -0.000001890 0.000002708 6 7 0.000000401 0.000000201 -0.000001329 7 7 -0.000000723 -0.000000141 0.000003989 8 7 -0.000000956 -0.000002183 0.000004991 9 7 -0.000000433 0.000004836 0.000000342 10 6 0.000000132 -0.000000265 -0.000000015 11 6 0.000000358 -0.000000458 -0.000001687 12 6 -0.000000186 -0.000001642 0.000001400 13 6 -0.000000054 -0.000000193 -0.000000286 14 6 0.000000634 0.000000839 -0.000003241 15 6 0.000000474 -0.000000928 -0.000001627 16 6 0.000000066 -0.000001824 -0.000000327 17 6 -0.000000112 0.000001408 0.000000161 18 6 0.000000141 -0.000000788 -0.000001373 19 6 0.000000491 -0.000001676 -0.000000557 20 6 -0.000000163 0.000001465 0.000000070 21 6 -0.000000562 -0.000002831 0.000003774 22 6 0.000000601 -0.000002376 -0.000001597 23 6 -0.000000040 -0.000000032 -0.000000686 24 6 0.000000299 0.000000469 -0.000000893 25 6 -0.000001261 -0.000000607 0.000005344 26 6 0.000000302 -0.000000162 -0.000001036 27 6 -0.000000045 0.000002356 -0.000000893 28 6 -0.000000017 0.000000830 -0.000000362 29 6 -0.000000340 0.000003411 -0.000000182 30 6 -0.000000134 0.000002798 -0.000000465 31 6 -0.000000172 0.000003876 0.000000107 32 1 0.000000659 -0.000001814 -0.000002380 33 1 -0.000000239 -0.000001642 0.000001724 34 1 -0.000000006 -0.000003235 0.000000690 35 1 0.000000418 0.000002207 -0.000002594 36 1 0.000000633 0.000001350 -0.000003155 37 1 0.000000885 0.000000748 -0.000004420 38 1 -0.000000601 0.000001397 0.000001947 39 1 -0.000000255 0.000002623 0.000000517 40 1 0.000000381 -0.000002927 -0.000001007 41 1 -0.000000261 0.000002766 0.000000224 42 1 -0.000000425 -0.000004157 0.000003111 43 1 0.000000614 -0.000003371 -0.000001702 44 1 -0.000001334 0.000000400 0.000006202 45 1 0.000000422 -0.000001596 -0.000001368 46 1 -0.000000013 0.000002861 -0.000000503 47 1 0.000000160 0.000000376 -0.000000712 48 1 -0.000000341 0.000004870 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000057 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 110 DE= -6.37D-12 DEPred=-5.02D-11 R= 1.27D-01 Trust test= 1.27D-01 RLast= 2.51D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00111 0.00244 0.00330 0.00359 0.00628 Eigenvalues --- 0.00843 0.00996 0.01320 0.01504 0.01599 Eigenvalues --- 0.01761 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02209 0.02231 0.02237 Eigenvalues --- 0.02244 0.02247 0.02258 0.02286 0.02306 Eigenvalues --- 0.02315 0.02317 0.02321 0.02334 0.02511 Eigenvalues --- 0.02547 0.02657 0.03180 0.03268 0.04068 Eigenvalues --- 0.04943 0.05201 0.05216 0.05498 0.05662 Eigenvalues --- 0.05676 0.05749 0.06022 0.06545 0.06643 Eigenvalues --- 0.07527 0.08290 0.08443 0.09355 0.12425 Eigenvalues --- 0.14810 0.15171 0.15508 0.15942 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16019 Eigenvalues --- 0.16036 0.16082 0.16099 0.16561 0.17292 Eigenvalues --- 0.18165 0.20051 0.20632 0.21904 0.22211 Eigenvalues --- 0.22598 0.22812 0.23125 0.24024 0.24129 Eigenvalues --- 0.24251 0.24636 0.24779 0.24984 0.25064 Eigenvalues --- 0.25228 0.25873 0.26819 0.27052 0.27930 Eigenvalues --- 0.28771 0.29470 0.29943 0.30663 0.32628 Eigenvalues --- 0.33231 0.33535 0.34102 0.34734 0.34979 Eigenvalues --- 0.35024 0.35062 0.35353 0.35498 0.35827 Eigenvalues --- 0.35936 0.35948 0.35980 0.36036 0.36067 Eigenvalues --- 0.36153 0.36363 0.36500 0.36600 0.36800 Eigenvalues --- 0.37377 0.41618 0.42464 0.42733 0.43127 Eigenvalues --- 0.43570 0.44875 0.45714 0.46466 0.47013 Eigenvalues --- 0.47251 0.47528 0.48073 0.48231 0.48434 Eigenvalues --- 0.48751 0.49768 0.50432 0.51073 0.52976 Eigenvalues --- 0.53548 0.53861 0.56029 0.57005 0.61856 Eigenvalues --- 0.65446 0.66257 1.28565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.95448416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68110 0.31890 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93092 0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 0.00000 2.07563 A47 2.20751 0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 0.00000 -0.00000 0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 -0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30988 -0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 0.00001 0.00001 -1.01144 D11 1.06432 0.00000 0.00000 0.00001 0.00001 1.06432 D12 3.13146 0.00000 0.00000 0.00001 0.00001 3.13147 D13 1.97095 -0.00000 -0.00000 0.00001 0.00001 1.97096 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16933 0.00000 0.00000 0.00001 0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D21 3.13133 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 -0.00000 -0.00000 1.28797 D40 -0.79418 -0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 -0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 -0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 -0.00000 0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 -0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 -0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 0.00000 0.00000 -1.02362 D63 1.84484 -0.00000 -0.00001 0.00000 -0.00001 1.84483 D64 -1.29073 -0.00000 -0.00001 0.00000 -0.00001 -1.29073 D65 -2.27491 -0.00000 -0.00001 0.00000 -0.00001 -2.27492 D66 0.87271 -0.00000 -0.00001 0.00000 -0.00001 0.87271 D67 -0.18637 -0.00000 -0.00001 0.00000 -0.00001 -0.18638 D68 2.96125 -0.00000 -0.00001 0.00000 -0.00001 2.96125 D69 0.00562 -0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 -0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 -0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 -0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 -0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D88 0.00024 0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.06998 -0.00000 -0.00004 -0.00000 -0.00004 -3.07002 D90 0.07132 -0.00000 -0.00004 -0.00000 -0.00004 0.07128 D91 0.07361 -0.00000 -0.00004 -0.00000 -0.00004 0.07357 D92 -3.06828 -0.00000 -0.00004 -0.00000 -0.00004 -3.06832 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13958 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 -0.00000 -0.00000 0.00740 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13390 0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.335672D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564440 2.599781 2 9 0 -3.557542 -0.955186 1.729972 3 9 0 -6.923255 -0.957182 -1.512638 4 8 0 -0.782795 0.323006 -1.210290 5 7 0 -2.190469 1.985944 0.815529 6 7 0 1.565187 -1.041343 0.233711 7 7 0 -1.982634 2.729245 -0.292334 8 7 0 -3.806284 3.454642 0.810985 9 7 0 8.666994 0.761060 -1.745552 10 6 0 -1.503976 -0.181574 -0.113332 11 6 0 -0.863021 -1.542985 0.272754 12 6 0 -1.380913 0.814006 1.059671 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470722 -0.935632 15 6 0 0.493435 -1.360968 0.887050 16 6 0 -3.929607 -0.773100 0.443010 17 6 0 -3.407208 -0.213352 -1.795956 18 6 0 2.658348 -0.932586 1.061963 19 6 0 -5.260548 -0.969031 0.133878 20 6 0 -4.733951 -0.399457 -2.159451 21 6 0 -3.286266 2.421633 1.449535 22 6 0 2.399022 -1.179768 2.382815 23 6 0 -5.637145 -0.774503 -1.182855 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976675 3.597026 -0.247164 26 6 0 5.120965 -0.528742 1.253748 27 6 0 4.036972 -0.265415 -0.881508 28 6 0 6.333025 -0.185321 0.687628 29 6 0 5.244334 0.078628 -1.459324 30 6 0 6.401068 0.120855 -0.675768 31 6 0 7.651080 0.474211 -1.265732 32 1 0 -1.516355 -1.984671 1.025801 33 1 0 -0.338583 1.115784 1.145170 34 1 0 -1.705196 0.377045 1.998913 35 1 0 -0.101486 -2.047697 -1.677014 36 1 0 -1.756172 -2.607093 -1.386151 37 1 0 -0.393838 -3.444395 -0.632686 38 1 0 -1.026780 1.259129 -1.300737 39 1 0 -2.679453 0.074508 -2.539659 40 1 0 -5.971760 -1.258702 0.891679 41 1 0 -5.066921 -0.258378 -3.176676 42 1 0 -3.653702 1.967997 2.354731 43 1 0 3.073733 -1.158493 3.221084 44 1 0 -3.098679 4.356353 -1.001217 45 1 0 5.086046 -0.768899 2.306772 46 1 0 3.137216 -0.299664 -1.477140 47 1 0 7.227848 -0.154853 1.291978 48 1 0 5.298183 0.315278 -2.512067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518680 4.240063 6.279773 0.000000 5 N 4.941233 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337469 8.666629 3.075647 4.858799 7 N 5.852296 4.488328 6.283998 2.841170 1.350205 8 N 7.008617 4.511429 5.880385 4.799394 2.183564 9 N 9.328493 12.824354 15.686379 9.475068 11.222477 10 C 3.786671 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543405 2.883931 6.361716 2.398239 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822549 14 C 3.954059 4.140965 6.358527 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290720 16 C 5.210164 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251723 9.921506 4.310580 5.664765 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785908 3.399286 5.780878 4.212633 1.338865 22 C 1.710317 5.996440 10.105887 5.029183 5.791506 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626052 11.066764 5.110333 6.666033 25 C 6.972045 4.996909 6.157737 4.057084 2.083992 26 C 4.692397 8.702019 12.365262 6.453785 7.744208 27 C 4.963131 8.060537 11.000157 4.866671 6.835903 28 C 6.063433 9.975094 13.459788 7.382098 8.796630 29 C 6.277311 9.418780 12.211715 6.037220 8.005567 30 C 6.748423 10.301425 13.394032 7.206557 8.917232 31 C 8.171207 11.689766 14.646539 8.435413 10.172172 32 H 2.788452 2.392099 6.060856 3.295995 4.032917 33 H 3.236873 3.872029 7.397232 2.524681 2.072517 34 H 3.184689 2.297468 6.429564 3.339570 2.055345 35 H 4.386792 4.974481 6.910339 2.510428 5.181398 36 H 4.820705 3.960297 5.425583 3.092551 5.111947 37 H 3.909466 4.667691 7.042289 3.831217 5.900321 38 H 5.131456 4.526936 6.302806 0.971615 2.522106 39 H 6.390507 4.478958 4.486537 2.329439 3.892298 40 H 6.938941 2.573578 2.603267 5.817683 4.983140 41 H 8.298888 5.180633 2.589078 4.749571 5.408203 42 H 5.648166 2.990748 5.848350 4.863896 2.123798 43 H 2.442510 6.799894 11.062930 6.058442 6.586805 44 H 7.925275 5.990192 6.566779 4.655633 3.121579 45 H 4.421379 8.664815 12.603439 6.928584 7.922161 46 H 4.892388 7.452185 10.081997 3.978116 6.234144 47 H 6.760358 10.823909 14.448644 8.405955 9.670300 48 H 7.097904 9.901154 12.328080 6.218760 8.363249 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589586 10.927039 13.014374 0.000000 10 C 3.206151 2.955338 4.401937 10.344145 0.000000 11 C 2.479790 4.452506 5.824841 10.010163 1.553489 12 C 3.578273 2.420356 3.594054 10.432283 1.543457 13 C 4.636126 3.281043 4.147212 11.760321 1.526419 14 C 2.980712 5.377087 6.881300 10.012108 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505317 4.074047 4.245517 12.877026 2.557949 17 C 5.434135 3.598496 4.517697 12.113562 2.540576 18 C 1.375802 6.064803 7.816791 6.845028 4.389792 19 C 6.826847 4.960204 4.705555 14.159869 3.846171 20 C 6.768927 4.565594 4.953598 13.457468 3.829727 21 C 6.083340 2.197314 1.321087 12.483850 3.520767 22 C 2.309349 6.452574 7.902798 7.752271 4.739254 23 C 7.345164 5.140499 5.021267 14.397325 4.310281 24 C 2.448498 6.838574 8.750978 5.378753 5.505858 25 C 6.509548 1.320303 1.352110 12.077372 4.057655 26 C 3.734541 7.966553 9.785661 4.820136 6.773425 27 C 2.820550 6.749131 8.844208 4.820511 5.594572 28 C 4.865295 8.865957 10.773585 3.501916 7.877826 29 C 4.202003 7.785673 9.922976 3.501749 6.886152 30 C 5.056046 8.788468 10.840415 2.586257 7.930795 31 C 6.448514 9.941888 12.019439 1.159565 9.250575 32 H 3.318611 4.916900 5.905594 10.905047 2.132824 33 H 3.017995 2.715250 4.196056 9.464804 2.150606 34 H 3.977835 3.295395 3.911182 11.034075 2.194111 35 H 2.727896 5.317447 7.084589 9.207609 2.809715 36 H 4.013347 5.451993 6.765722 10.959746 2.750784 37 H 3.219174 6.383882 7.831072 10.051020 3.485418 38 H 3.790118 2.022814 4.123747 9.716748 1.926986 39 H 5.191693 3.547345 4.890999 11.394904 2.708208 40 H 7.568734 5.763569 5.187620 15.010914 4.704396 41 H 7.498575 5.172828 5.592599 13.845859 4.699421 42 H 6.386835 3.221634 2.148615 13.041035 3.915778 43 H 3.348707 7.281859 8.626948 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325228 4.891237 45 H 4.094907 8.304132 9.957370 5.620079 7.044874 46 H 2.438929 6.065551 8.218425 5.636988 4.838861 47 H 5.828509 9.780646 11.619461 3.483766 8.844227 48 H 4.828559 7.985283 10.187718 3.483556 7.229811 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400707 5.861057 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850103 5.816287 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432144 5.994423 5.376858 22 C 3.901949 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155923 6.497111 24 C 4.919832 5.544267 6.993917 5.289856 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641917 8.275844 6.581888 4.716048 27 C 5.193692 5.855494 7.017845 5.293073 4.109098 28 C 7.334742 7.787292 9.377829 7.640354 5.960095 29 C 6.552061 7.126010 8.283779 6.557428 5.490806 30 C 7.512326 8.003214 9.385702 7.633652 6.287951 31 C 8.884027 9.332731 10.683530 8.931522 7.696378 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625487 34 H 2.715769 1.085482 2.893255 4.193748 3.015113 35 H 2.153199 4.161217 3.517205 1.086993 2.720285 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153940 5.039862 3.415770 5.640879 6.466005 41 H 5.587626 5.716931 3.413997 5.323681 6.974750 42 H 4.944647 2.859099 3.758274 6.230449 5.516779 43 H 4.933408 5.329760 7.130530 5.814565 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334654 6.773656 8.533657 6.910532 4.843370 46 H 4.539809 5.299921 6.186284 4.506471 3.702072 47 H 8.272114 8.666223 10.353247 8.623407 6.853539 48 H 7.012047 7.590545 8.540696 6.864728 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743586 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410762 4.182223 6.836624 4.138278 4.804073 22 C 6.631724 7.218614 1.368576 7.985683 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715245 1.466499 9.231317 9.083540 25 C 4.525750 4.135589 7.347426 5.119584 4.766208 26 C 9.090097 9.062555 2.502870 10.451018 10.430053 27 C 8.091877 7.500316 2.474429 9.379230 8.864547 28 C 10.282360 10.051921 3.768525 11.633218 11.429333 29 C 9.407737 8.663010 3.750569 10.676536 10.014235 30 C 10.429461 9.877691 4.258802 11.740386 11.245473 31 C 11.772336 11.092322 5.685474 13.067211 12.447932 32 H 2.762486 3.830823 4.305385 3.980707 4.797046 33 H 4.117811 4.453458 3.631024 5.440120 5.704011 34 H 2.948164 4.200767 4.651185 4.234478 5.202721 35 H 4.557808 3.782429 4.045015 5.573040 4.940564 36 H 3.381299 2.936640 5.318385 4.156246 3.786663 37 H 4.560110 4.568723 4.300798 5.513611 5.517176 38 H 3.949306 2.842513 4.895521 4.994758 4.151074 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353269 4.695450 7.065876 4.017497 5.210530 43 H 7.544070 8.250247 2.210291 8.889712 9.512425 44 H 5.393285 4.648549 8.085354 5.858484 5.160751 45 H 9.206282 9.448618 2.733142 10.574192 10.794257 46 H 7.338331 6.552753 2.660253 8.577054 7.901314 47 H 11.206773 11.074437 4.640916 12.568377 12.452181 48 H 9.750341 8.750777 4.615147 10.960715 10.063741 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761449 8.801034 0.000000 24 C 7.896394 2.531834 9.738133 0.000000 25 C 2.087146 7.657196 5.202296 8.122597 0.000000 26 C 8.912047 3.017881 11.033329 1.399100 9.211215 27 C 8.141487 3.764934 9.692188 1.398722 8.031941 28 C 9.995373 4.397609 12.129749 2.417550 10.092101 29 C 9.312480 4.943824 10.918372 2.418300 9.024048 30 C 10.181106 5.202204 12.082109 2.792497 10.010470 31 C 11.436375 6.605427 13.347025 4.219188 11.123787 32 H 4.767353 4.221319 4.829448 5.677519 5.908325 33 H 3.238321 3.780978 6.088320 4.662049 3.880037 34 H 2.642336 4.406319 5.187478 5.937516 4.126717 35 H 6.316095 4.846448 5.701643 4.826105 6.494158 36 H 5.972470 5.788610 4.296704 6.344174 6.424796 37 H 6.863824 4.692745 5.909591 5.329503 7.510079 38 H 3.744421 5.590429 5.040339 5.599561 3.221470 39 H 4.668071 7.182957 3.362987 7.318939 4.213313 40 H 4.589983 8.502923 2.156410 9.959655 5.817696 41 H 5.635160 9.353994 2.137023 9.740790 5.274022 42 H 1.077115 6.822366 4.895903 8.238477 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441039 44 H 3.128021 8.504412 5.727345 8.732607 1.077061 45 H 9.000554 2.719319 11.276717 2.156614 9.517950 46 H 7.565183 4.027253 8.792126 2.139464 7.353685 47 H 10.826343 5.055486 13.115517 3.397027 10.980794 48 H 9.686268 5.882191 11.069590 3.398077 9.185474 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118261 8.060074 7.492661 8.367447 33 H 5.702887 5.016035 6.812677 6.247243 7.051850 34 H 6.926196 6.456165 8.163867 7.768167 8.539968 35 H 6.178235 4.575609 7.103725 5.757294 6.927360 36 H 7.653994 6.268863 8.694863 7.498369 8.630580 37 H 6.517110 5.458929 7.590486 6.699553 7.673566 38 H 6.893232 5.304863 7.759301 6.383228 7.540502 39 H 8.694848 6.926426 9.576411 7.997096 9.269956 40 H 11.122611 10.213008 12.353198 11.537609 12.547786 41 H 11.112821 9.388755 12.037315 10.458721 11.743642 42 H 9.189160 8.637583 10.351364 9.863660 10.662751 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824031 8.502505 10.603587 9.386941 10.406275 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370112 3.318767 0.000000 34 H 9.909957 2.561310 1.772637 0.000000 35 H 8.162809 3.051400 4.246004 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970894 2.478189 4.894799 4.821658 1.768292 38 H 8.713356 4.021779 2.544922 3.482243 3.454396 39 H 10.416457 4.278495 4.487973 4.651811 3.448743 40 H 13.901050 4.516154 6.118425 4.701617 6.456068 41 H 12.881613 5.766058 6.551631 6.204167 5.486911 42 H 11.963999 4.685925 3.630334 2.540553 6.708131 43 H 6.614329 5.154682 4.596265 5.166212 5.904580 44 H 11.432337 6.842597 4.767222 5.174695 7.102938 45 H 4.570285 6.834522 5.859006 6.894123 6.664561 46 H 4.584599 5.546142 4.578338 5.999152 3.685751 47 H 2.667719 8.937571 7.673782 8.976744 8.131230 48 H 2.667347 8.015249 6.766781 8.330671 5.952931 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935350 4.792708 0.000000 39 H 3.061701 4.609041 2.381089 0.000000 40 H 4.977735 6.181760 5.966489 4.938706 0.000000 41 H 4.436609 6.201637 4.705817 2.493313 4.286128 42 H 6.206954 6.988946 4.556936 5.337558 4.233852 43 H 6.830304 5.665770 6.565514 8.234416 9.341152 44 H 7.102118 8.264603 3.738352 4.569108 6.585323 45 H 7.989530 6.769626 7.381983 9.192509 11.158740 46 H 5.410892 4.803205 4.449698 5.924744 9.460681 47 H 9.690122 8.521474 8.767006 10.624907 13.251730 48 H 7.718281 7.075756 6.508712 7.981316 11.877479 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392872 7.468862 0.000000 44 H 5.468303 4.156283 9.291934 0.000000 45 H 11.550393 9.158390 2.244361 10.207876 0.000000 46 H 8.378424 8.120474 4.776497 7.796883 4.282069 47 H 13.082084 11.137507 4.688860 11.499865 2.448300 48 H 10.402219 10.322474 6.323702 9.440353 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068484934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670322923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1613 989. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000519 -0.000003308 -0.000001835 2 9 0.000000395 -0.000003336 -0.000000842 3 9 0.000000106 0.000000009 -0.000000536 4 8 -0.000000225 0.000001355 0.000000644 5 7 -0.000000607 -0.000001823 0.000003213 6 7 0.000000353 0.000000093 -0.000001155 7 7 -0.000000704 -0.000000217 0.000003870 8 7 -0.000000827 -0.000002310 0.000005087 9 7 -0.000000349 0.000004847 0.000000344 10 6 -0.000000018 -0.000000311 0.000000014 11 6 0.000000386 -0.000000618 -0.000001824 12 6 -0.000000154 -0.000001815 0.000001292 13 6 0.000000010 -0.000000228 -0.000000052 14 6 0.000000610 0.000001025 -0.000003090 15 6 0.000000680 -0.000000959 -0.000001962 16 6 0.000000223 -0.000001719 -0.000000618 17 6 -0.000000088 0.000001405 0.000000184 18 6 0.000000208 -0.000000603 -0.000001698 19 6 0.000000322 -0.000001694 -0.000000681 20 6 -0.000000126 0.000001506 -0.000000012 21 6 -0.000000622 -0.000002804 0.000003518 22 6 0.000000612 -0.000002475 -0.000001706 23 6 0.000000074 -0.000000077 -0.000000320 24 6 0.000000150 0.000000489 -0.000000981 25 6 -0.000001328 -0.000000386 0.000005246 26 6 0.000000123 -0.000000220 -0.000001080 27 6 -0.000000038 0.000002326 -0.000000480 28 6 0.000000120 0.000000900 -0.000000679 29 6 -0.000000230 0.000003455 -0.000000197 30 6 -0.000000065 0.000002769 -0.000000346 31 6 -0.000000392 0.000003851 0.000000140 32 1 0.000000642 -0.000001809 -0.000002380 33 1 -0.000000237 -0.000001625 0.000001647 34 1 0.000000042 -0.000003156 0.000000777 35 1 0.000000413 0.000002195 -0.000002579 36 1 0.000000605 0.000001332 -0.000003182 37 1 0.000000911 0.000000724 -0.000004424 38 1 -0.000000506 0.000001445 0.000001902 39 1 -0.000000266 0.000002606 0.000000454 40 1 0.000000418 -0.000002915 -0.000001023 41 1 -0.000000244 0.000002763 0.000000222 42 1 -0.000000356 -0.000004180 0.000003032 43 1 0.000000622 -0.000003409 -0.000001618 44 1 -0.000001352 0.000000416 0.000006210 45 1 0.000000418 -0.000001630 -0.000001335 46 1 -0.000000036 0.000002885 -0.000000526 47 1 0.000000147 0.000000345 -0.000000714 48 1 -0.000000342 0.000004888 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000040 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 111 DE= 2.68D-11 DEPred=-1.34D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00100 0.00260 0.00328 0.00379 0.00629 Eigenvalues --- 0.00844 0.00995 0.01300 0.01511 0.01599 Eigenvalues --- 0.01774 0.01875 0.01961 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02209 0.02232 0.02237 Eigenvalues --- 0.02244 0.02247 0.02257 0.02286 0.02307 Eigenvalues --- 0.02316 0.02318 0.02322 0.02334 0.02508 Eigenvalues --- 0.02545 0.02661 0.03174 0.03273 0.04075 Eigenvalues --- 0.04943 0.05167 0.05221 0.05517 0.05672 Eigenvalues --- 0.05707 0.05752 0.06044 0.06536 0.06648 Eigenvalues --- 0.07541 0.08290 0.08455 0.09346 0.12478 Eigenvalues --- 0.14800 0.15186 0.15520 0.15942 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16019 Eigenvalues --- 0.16034 0.16084 0.16099 0.16615 0.17299 Eigenvalues --- 0.18153 0.20064 0.20619 0.21914 0.22190 Eigenvalues --- 0.22626 0.22822 0.23099 0.24021 0.24116 Eigenvalues --- 0.24265 0.24660 0.24786 0.24981 0.25056 Eigenvalues --- 0.25246 0.25876 0.26807 0.27056 0.27956 Eigenvalues --- 0.28733 0.29519 0.30007 0.30658 0.32620 Eigenvalues --- 0.33271 0.33513 0.34153 0.34725 0.34980 Eigenvalues --- 0.35024 0.35061 0.35352 0.35497 0.35819 Eigenvalues --- 0.35935 0.35946 0.35978 0.36038 0.36074 Eigenvalues --- 0.36156 0.36356 0.36516 0.36608 0.36792 Eigenvalues --- 0.37407 0.41647 0.42401 0.42731 0.43139 Eigenvalues --- 0.43572 0.44865 0.45775 0.46451 0.47033 Eigenvalues --- 0.47250 0.47537 0.48090 0.48205 0.48435 Eigenvalues --- 0.48740 0.49832 0.50395 0.51081 0.53020 Eigenvalues --- 0.53569 0.53850 0.55973 0.57028 0.61941 Eigenvalues --- 0.65447 0.66244 1.28571 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.85339412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50604 0.49396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 -0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 -0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 0.00000 -0.00000 0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 0.00000 2.20751 A48 2.04398 0.00000 -0.00000 0.00000 -0.00000 2.04398 A49 2.11347 0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 0.00000 -0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 -0.00000 0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09526 0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 -0.00000 0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 0.00000 -0.00000 0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 -0.00001 0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00001 0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00462 0.00000 0.00000 -0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 -0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 0.00000 0.00000 -0.00000 -0.00000 -3.04000 D49 0.10128 0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 -0.00000 0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 -0.00000 0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 0.00000 -0.00000 -1.02362 D63 1.84483 0.00000 0.00000 -0.00000 0.00000 1.84483 D64 -1.29073 0.00000 0.00000 -0.00000 -0.00000 -1.29073 D65 -2.27492 0.00000 0.00000 -0.00000 0.00000 -2.27492 D66 0.87271 0.00000 0.00000 -0.00000 -0.00000 0.87271 D67 -0.18638 0.00000 0.00000 -0.00000 0.00000 -0.18637 D68 2.96125 -0.00000 0.00000 -0.00000 -0.00000 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D74 0.00755 -0.00000 -0.00000 0.00000 0.00000 0.00755 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 -0.00000 -0.00000 -0.00000 3.13577 D78 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13991 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07002 0.00000 0.00002 0.00000 0.00002 -3.06999 D90 0.07128 0.00000 0.00002 0.00000 0.00002 0.07130 D91 0.07357 0.00000 0.00002 0.00000 0.00002 0.07359 D92 -3.06832 0.00000 0.00002 0.00000 0.00002 -3.06830 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.217051D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564433 2.599786 2 9 0 -3.557544 -0.955184 1.729973 3 9 0 -6.923252 -0.957186 -1.512643 4 8 0 -0.782793 0.323005 -1.210287 5 7 0 -2.190471 1.985945 0.815527 6 7 0 1.565187 -1.041343 0.233715 7 7 0 -1.982632 2.729246 -0.292336 8 7 0 -3.806288 3.454641 0.810974 9 7 0 8.666992 0.761060 -1.745557 10 6 0 -1.503976 -0.181574 -0.113329 11 6 0 -0.863020 -1.542984 0.272760 12 6 0 -1.380915 0.814009 1.059672 13 6 0 -2.968596 -0.394087 -0.487066 14 6 0 -0.774505 -2.470724 -0.935624 15 6 0 0.493435 -1.360966 0.887055 16 6 0 -3.929607 -0.773100 0.443010 17 6 0 -3.407205 -0.213355 -1.795956 18 6 0 2.658349 -0.932584 1.061965 19 6 0 -5.260547 -0.969032 0.133876 20 6 0 -4.733947 -0.399461 -2.159453 21 6 0 -3.286272 2.421633 1.449527 22 6 0 2.399023 -1.179763 2.382818 23 6 0 -5.637142 -0.774506 -1.182857 24 6 0 3.955749 -0.572924 0.480574 25 6 0 -2.976675 3.597025 -0.247171 26 6 0 5.120971 -0.528765 1.253742 27 6 0 4.036966 -0.265393 -0.881502 28 6 0 6.333030 -0.185344 0.687621 29 6 0 5.244328 0.078650 -1.459320 30 6 0 6.401066 0.120855 -0.675770 31 6 0 7.651078 0.474211 -1.265736 32 1 0 -1.516355 -1.984668 1.025808 33 1 0 -0.338584 1.115787 1.145172 34 1 0 -1.705199 0.377049 1.998914 35 1 0 -0.101486 -2.047700 -1.677008 36 1 0 -1.756172 -2.607097 -1.386143 37 1 0 -0.393837 -3.444396 -0.632676 38 1 0 -1.026777 1.259128 -1.300736 39 1 0 -2.679449 0.074504 -2.539659 40 1 0 -5.971760 -1.258702 0.891677 41 1 0 -5.066916 -0.258384 -3.176679 42 1 0 -3.653711 1.967997 2.354723 43 1 0 3.073735 -1.158486 3.221087 44 1 0 -3.098677 4.356352 -1.001225 45 1 0 5.086056 -0.768941 2.306762 46 1 0 3.137206 -0.299625 -1.477129 47 1 0 7.227856 -0.154894 1.291965 48 1 0 5.298172 0.315318 -2.512060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433325 0.000000 3 F 8.724056 4.673601 0.000000 4 O 4.518679 4.240063 6.279773 0.000000 5 N 4.941235 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666628 3.075645 4.858800 7 N 5.852296 4.488330 6.284001 2.841170 1.350205 8 N 7.008620 4.511428 5.880381 4.799392 2.183564 9 N 9.328493 12.824355 15.686374 9.475064 11.222477 10 C 3.786672 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543407 2.883931 6.361716 2.398238 1.445137 13 C 4.970098 2.361557 4.124099 2.411432 2.822549 14 C 3.954059 4.140963 6.358525 2.807210 4.993334 15 C 1.743272 4.157596 7.805693 2.977139 4.290720 16 C 5.210167 1.351983 3.580555 3.719849 3.282635 17 C 6.197013 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251725 9.921506 4.310579 5.664768 19 C 6.520917 2.334081 2.340032 4.850404 4.315311 20 C 7.351539 4.101266 2.349995 4.127286 4.583660 21 C 5.785911 3.399284 5.780874 4.212631 1.338865 22 C 1.710317 5.996444 10.105888 5.029182 5.791508 23 C 7.462302 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626054 11.066763 5.110331 6.666035 25 C 6.972045 4.996910 6.157738 4.057083 2.083992 26 C 4.692398 8.702025 12.365263 6.453788 7.744222 27 C 4.963130 8.060534 11.000151 4.866661 6.835891 28 C 6.063433 9.975099 13.459789 7.382100 8.796642 29 C 6.277311 9.418777 12.211708 6.037210 8.005556 30 C 6.748423 10.301426 13.394028 7.206553 8.917233 31 C 8.171207 11.689767 14.646534 8.435409 10.172172 32 H 2.788453 2.392099 6.060857 3.295996 4.032917 33 H 3.236873 3.872029 7.397232 2.524681 2.072517 34 H 3.184692 2.297468 6.429564 3.339570 2.055344 35 H 4.386793 4.974480 6.910335 2.510428 5.181398 36 H 4.820705 3.960295 5.425581 3.092553 5.111946 37 H 3.909465 4.667690 7.042288 3.831218 5.900321 38 H 5.131455 4.526936 6.302807 0.971615 2.522105 39 H 6.390507 4.478958 4.486537 2.329439 3.892297 40 H 6.938945 2.573578 2.603267 5.817682 4.983140 41 H 8.298890 5.180633 2.589078 4.749571 5.408203 42 H 5.648171 2.990744 5.848343 4.863894 2.123798 43 H 2.442510 6.799899 11.062933 6.058441 6.586807 44 H 7.925275 5.990193 6.566781 4.655633 3.121579 45 H 4.421379 8.664826 12.603443 6.928591 7.922186 46 H 4.892387 7.452177 10.081987 3.978098 6.234119 47 H 6.760359 10.823917 14.448646 8.405960 9.670319 48 H 7.097904 9.901148 12.328070 6.218746 8.363229 6 7 8 9 10 6 N 0.000000 7 N 5.203949 0.000000 8 N 7.028502 2.251491 0.000000 9 N 7.589585 10.927035 13.014374 0.000000 10 C 3.206151 2.955339 4.401935 10.344143 0.000000 11 C 2.479790 4.452507 5.824840 10.010162 1.553489 12 C 3.578275 2.420356 3.594054 10.432284 1.543457 13 C 4.636125 3.281045 4.147209 11.760318 1.526419 14 C 2.980711 5.377088 6.881298 10.012106 2.539390 15 C 1.295247 4.924602 6.456274 8.845375 2.526140 16 C 5.505317 4.074049 4.245515 12.877025 2.557949 17 C 5.434133 3.598498 4.517693 12.113556 2.540576 18 C 1.375801 6.064803 7.816794 6.845028 4.389792 19 C 6.826847 4.960207 4.705552 14.159867 3.846171 20 C 6.768925 4.565597 4.953594 13.457462 3.829727 21 C 6.083342 2.197314 1.321087 12.483852 3.520765 22 C 2.309349 6.452574 7.902802 7.752271 4.739255 23 C 7.345163 5.140502 5.021263 14.397321 4.310281 24 C 2.448498 6.838574 8.750981 5.378753 5.505858 25 C 6.509548 1.320303 1.352110 12.077369 4.057655 26 C 3.734540 7.966566 9.785679 4.820136 6.773429 27 C 2.820550 6.749114 8.844194 4.820511 5.594565 28 C 4.865294 8.865968 10.773600 3.501916 7.877829 29 C 4.202003 7.785657 9.922963 3.501749 6.886146 30 C 5.056045 8.788465 10.840416 2.586257 7.930794 31 C 6.448513 9.941884 12.019440 1.159565 9.250573 32 H 3.318610 4.916900 5.905593 10.905046 2.132824 33 H 3.017997 2.715249 4.196057 9.464806 2.150606 34 H 3.977837 3.295395 3.911182 11.034078 2.194111 35 H 2.727895 5.317447 7.084587 9.207607 2.809715 36 H 4.013346 5.451995 6.765719 10.959744 2.750785 37 H 3.219173 6.383883 7.831070 10.051019 3.485418 38 H 3.790116 2.022814 4.123745 9.716743 1.926986 39 H 5.191690 3.547347 4.890995 11.394897 2.708207 40 H 7.568734 5.763572 5.187618 15.010913 4.704396 41 H 7.498573 5.172831 5.592595 13.845851 4.699421 42 H 6.386838 3.221634 2.148615 13.041039 3.915775 43 H 3.348707 7.281858 8.626952 7.722482 5.747011 44 H 7.239600 2.096557 2.144263 12.325223 4.891237 45 H 4.094905 8.304155 9.957400 5.620080 7.044882 46 H 2.438929 6.065520 8.218396 5.636988 4.838849 47 H 5.828508 9.780663 11.619485 3.483766 8.844233 48 H 4.828559 7.985257 10.187694 3.483556 7.229801 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483979 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400709 5.861057 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850102 5.816288 20 C 4.712471 4.803967 2.431742 4.633041 6.126274 21 C 4.793237 2.523257 3.432141 5.994420 5.376859 22 C 3.901949 4.473676 6.137171 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155921 6.497111 24 C 4.919831 5.544269 6.993917 5.289855 3.574053 25 C 5.581896 3.464025 3.998324 6.491617 6.157094 26 C 6.148098 6.641929 8.275847 6.581881 4.716047 27 C 5.193691 5.855485 7.017838 5.293078 4.109098 28 C 7.334741 7.787302 9.377831 7.640349 5.960094 29 C 6.552061 7.126003 8.283772 6.557432 5.490806 30 C 7.512325 8.003215 9.385699 7.633651 6.287950 31 C 8.884026 9.332732 10.683527 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015115 35 H 2.153199 4.161218 3.517203 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718250 3.897209 2.125164 3.560888 4.885707 40 H 5.153940 5.039862 3.415770 5.640877 6.466006 41 H 5.587626 5.716931 3.413998 5.323680 6.974749 42 H 4.944645 2.859099 3.758269 6.230446 5.516780 43 H 4.933408 5.329762 7.130531 5.814565 3.485205 44 H 6.436099 4.443669 4.779953 7.212145 7.011176 45 H 6.334652 6.773676 8.533664 6.910521 4.843369 46 H 4.539809 5.299902 6.186273 4.506482 3.702072 47 H 8.272113 8.666238 10.353251 8.623399 6.853538 48 H 7.012047 7.590531 8.540686 6.864735 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743585 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410759 4.182219 6.836628 4.138275 4.804069 22 C 6.631726 7.218614 1.368576 7.985686 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715243 1.466499 9.231317 9.083537 25 C 4.525751 4.135588 7.347427 5.119585 4.766207 26 C 9.090101 9.062556 2.502870 10.451022 10.430054 27 C 8.091872 7.500308 2.474429 9.379225 8.864539 28 C 10.282363 10.051921 3.768525 11.633221 11.429333 29 C 9.407732 8.663002 3.750568 10.676531 10.014227 30 C 10.429460 9.877687 4.258802 11.740384 11.245469 31 C 11.772335 11.092317 5.685474 13.067209 12.447927 32 H 2.762487 3.830824 4.305385 3.980708 4.797048 33 H 4.117811 4.453458 3.631027 5.440120 5.704011 34 H 2.948164 4.200767 4.651189 4.234478 5.202721 35 H 4.557806 3.782426 4.045014 5.573037 4.940561 36 H 3.381296 2.936640 5.318384 4.156243 3.786662 37 H 4.560109 4.568723 4.300796 5.513610 5.517176 38 H 3.949306 2.842514 4.895520 4.994759 4.151075 39 H 3.343298 1.079623 6.517515 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353264 4.695445 7.065882 4.017490 5.210523 43 H 7.544073 8.250247 2.210291 8.889715 9.512425 44 H 5.393286 4.648549 8.085354 5.858485 5.160751 45 H 9.206290 9.448622 2.733142 10.574199 10.794260 46 H 7.338321 6.552740 2.660253 8.577045 7.901303 47 H 11.206779 11.074439 4.640916 12.568382 12.452182 48 H 9.750333 8.750765 4.615147 10.960706 10.063730 21 22 23 24 25 21 C 0.000000 22 C 6.794385 0.000000 23 C 4.761444 8.801036 0.000000 24 C 7.896398 2.531834 9.738131 0.000000 25 C 2.087146 7.657198 5.202296 8.122598 0.000000 26 C 8.912065 3.017881 11.033331 1.399100 9.211229 27 C 8.141475 3.764933 9.692182 1.398722 8.031925 28 C 9.995388 4.397609 12.129749 2.417550 10.092113 29 C 9.312469 4.943823 10.918365 2.418300 9.024032 30 C 10.181109 5.202203 12.082106 2.792497 10.010469 31 C 11.436377 6.605426 13.347021 4.219188 11.123784 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780980 6.088320 4.662053 3.880037 34 H 2.642336 4.406324 5.187478 5.937520 4.126717 35 H 6.316092 4.846447 5.701640 4.826104 6.494157 36 H 5.972466 5.788609 4.296701 6.344173 6.424796 37 H 6.863822 4.692743 5.909591 5.329500 7.510078 38 H 3.744420 5.590427 5.040340 5.599558 3.221469 39 H 4.668067 7.182956 3.362987 7.318936 4.213312 40 H 4.589980 8.502926 2.156410 9.959656 5.817697 41 H 5.635155 9.353994 2.137023 9.740786 5.274022 42 H 1.077115 6.822373 4.895896 8.238483 3.143558 43 H 7.510351 1.076282 9.768396 2.937898 8.441040 44 H 3.128021 8.504413 5.727347 8.732607 1.077061 45 H 9.000583 2.719321 11.276722 2.156613 9.517976 46 H 7.565159 4.027251 8.792116 2.139464 7.353653 47 H 10.826366 5.055486 13.115520 3.397027 10.980815 48 H 9.686248 5.882190 11.069580 3.398077 9.185446 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798948 6.118261 8.060073 7.492661 8.367446 33 H 5.702901 5.016025 6.812689 6.247235 7.051852 34 H 6.926209 6.456159 8.163877 7.768162 8.539971 35 H 6.178229 4.575613 7.103719 5.757298 6.927358 36 H 7.653989 6.268867 8.694858 7.498372 8.630578 37 H 6.517099 5.458937 7.590477 6.699559 7.673564 38 H 6.893238 5.304849 7.759305 6.383215 7.540498 39 H 8.694847 6.926417 9.576410 7.997086 9.269951 40 H 11.122616 10.213003 12.353202 11.537605 12.547785 41 H 11.112820 9.388747 12.037313 10.458712 11.743636 42 H 9.189179 8.637575 10.351381 9.863653 10.662756 43 H 2.908292 4.307745 4.241280 5.305487 5.281415 44 H 9.824045 8.502486 10.603598 9.386922 10.406271 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370114 3.318766 0.000000 34 H 9.909960 2.561310 1.772637 0.000000 35 H 8.162808 3.051400 4.246006 4.686546 0.000000 36 H 9.899763 2.502486 4.719848 4.512908 1.770738 37 H 8.970892 2.478189 4.894800 4.821658 1.768292 38 H 8.713352 4.021779 2.544921 3.482242 3.454397 39 H 10.416450 4.278496 4.487972 4.651811 3.448741 40 H 13.901048 4.516155 6.118425 4.701617 6.456065 41 H 12.881606 5.766059 6.551631 6.204167 5.486908 42 H 11.964003 4.685922 3.630336 2.540554 6.708128 43 H 6.614329 5.154683 4.596266 5.166216 5.904580 44 H 11.432333 6.842597 4.767221 5.174695 7.102937 45 H 4.570286 6.834520 5.859029 6.894143 6.664551 46 H 4.584599 5.546143 4.578316 5.999138 3.685762 47 H 2.667719 8.937569 7.673800 8.976760 8.131222 48 H 2.667346 8.015249 6.766766 8.330661 5.952938 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061703 4.609042 2.381089 0.000000 40 H 4.977732 6.181759 5.966489 4.938706 0.000000 41 H 4.436609 6.201636 4.705818 2.493313 4.286128 42 H 6.206949 6.988943 4.556935 5.337553 4.233845 43 H 6.830303 5.665769 6.565512 8.234415 9.341156 44 H 7.102119 8.264603 3.738351 4.569108 6.585325 45 H 7.989521 6.769607 7.381995 9.192512 11.158747 46 H 5.410901 4.803223 4.449672 5.924729 9.460673 47 H 9.690115 8.521460 8.767014 10.624908 13.251736 48 H 7.718287 7.075768 6.508692 7.981303 11.877472 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392873 7.468870 0.000000 44 H 5.468304 4.156283 9.291934 0.000000 45 H 11.550396 9.158420 2.244364 10.207903 0.000000 46 H 8.378412 8.120453 4.776495 7.796848 4.282069 47 H 13.082084 11.137532 4.688862 11.499885 2.448300 48 H 10.402207 10.322457 6.323700 9.440321 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4069391039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3671228991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1613 989. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000716 -0.000003234 -0.000002088 2 9 0.000000405 -0.000003345 -0.000000801 3 9 0.000000147 0.000000011 -0.000000508 4 8 -0.000000240 0.000001378 0.000000638 5 7 -0.000000489 -0.000001694 0.000002890 6 7 0.000000222 0.000000128 -0.000001472 7 7 -0.000000866 -0.000000153 0.000003921 8 7 -0.000000977 -0.000002171 0.000005102 9 7 -0.000000425 0.000004813 0.000000380 10 6 0.000000064 -0.000000285 0.000000002 11 6 0.000000449 -0.000000585 -0.000001840 12 6 -0.000000168 -0.000001829 0.000001359 13 6 0.000000070 -0.000000194 -0.000000158 14 6 0.000000611 0.000000990 -0.000003099 15 6 0.000000383 -0.000001067 -0.000001694 16 6 0.000000220 -0.000001753 -0.000000489 17 6 -0.000000175 0.000001406 0.000000098 18 6 0.000000357 -0.000000653 -0.000001212 19 6 0.000000241 -0.000001711 -0.000000690 20 6 -0.000000089 0.000001501 0.000000054 21 6 -0.000000649 -0.000002894 0.000003727 22 6 0.000000507 -0.000002521 -0.000001606 23 6 0.000000066 -0.000000046 -0.000000471 24 6 0.000000216 0.000000505 -0.000000963 25 6 -0.000001013 -0.000000610 0.000005170 26 6 0.000000300 -0.000000184 -0.000001009 27 6 -0.000000014 0.000002348 -0.000000659 28 6 0.000000062 0.000000919 -0.000000678 29 6 -0.000000143 0.000003445 -0.000000239 30 6 -0.000000126 0.000002741 -0.000000287 31 6 -0.000000276 0.000003899 0.000000078 32 1 0.000000633 -0.000001803 -0.000002372 33 1 -0.000000260 -0.000001625 0.000001647 34 1 0.000000037 -0.000003180 0.000000798 35 1 0.000000419 0.000002204 -0.000002595 36 1 0.000000604 0.000001335 -0.000003183 37 1 0.000000909 0.000000729 -0.000004423 38 1 -0.000000510 0.000001426 0.000001912 39 1 -0.000000283 0.000002600 0.000000486 40 1 0.000000411 -0.000002924 -0.000001005 41 1 -0.000000233 0.000002761 0.000000255 42 1 -0.000000390 -0.000004202 0.000003092 43 1 0.000000582 -0.000003401 -0.000001710 44 1 -0.000001381 0.000000442 0.000006206 45 1 0.000000396 -0.000001595 -0.000001358 46 1 -0.000000097 0.000002852 -0.000000565 47 1 0.000000122 0.000000375 -0.000000724 48 1 -0.000000346 0.000004854 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000025 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 112 DE= 8.19D-12 DEPred=-7.22D-12 R=-1.13D+00 Trust test=-1.13D+00 RLast= 4.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00118 0.00242 0.00332 0.00369 0.00630 Eigenvalues --- 0.00844 0.00996 0.01315 0.01506 0.01599 Eigenvalues --- 0.01759 0.01874 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02305 Eigenvalues --- 0.02315 0.02317 0.02321 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03179 0.03273 0.04074 Eigenvalues --- 0.04944 0.05207 0.05215 0.05493 0.05657 Eigenvalues --- 0.05672 0.05748 0.06017 0.06544 0.06647 Eigenvalues --- 0.07539 0.08295 0.08457 0.09346 0.12428 Eigenvalues --- 0.14776 0.15165 0.15496 0.15938 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16019 Eigenvalues --- 0.16034 0.16083 0.16098 0.16571 0.17296 Eigenvalues --- 0.18133 0.20077 0.20655 0.21892 0.22206 Eigenvalues --- 0.22613 0.22788 0.23128 0.23994 0.24127 Eigenvalues --- 0.24247 0.24644 0.24782 0.24982 0.25065 Eigenvalues --- 0.25228 0.25878 0.26821 0.27014 0.27964 Eigenvalues --- 0.28743 0.29512 0.29987 0.30640 0.32603 Eigenvalues --- 0.33237 0.33519 0.34043 0.34743 0.34980 Eigenvalues --- 0.35025 0.35060 0.35352 0.35502 0.35825 Eigenvalues --- 0.35936 0.35947 0.35980 0.36041 0.36068 Eigenvalues --- 0.36153 0.36362 0.36509 0.36603 0.36768 Eigenvalues --- 0.37414 0.41625 0.42433 0.42741 0.43133 Eigenvalues --- 0.43570 0.44879 0.45601 0.46442 0.47043 Eigenvalues --- 0.47268 0.47540 0.48087 0.48233 0.48435 Eigenvalues --- 0.48733 0.49807 0.50424 0.51131 0.52958 Eigenvalues --- 0.53552 0.53838 0.56011 0.57017 0.61930 Eigenvalues --- 0.65445 0.66249 1.28558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.17327968D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.18496271D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 0.00000 0.00000 -0.00001 -0.00001 -0.16933 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00462 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95882 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18637 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06999 -0.00000 0.00000 -0.00006 -0.00006 -3.07006 D90 0.07130 -0.00000 0.00000 -0.00006 -0.00006 0.07124 D91 0.07359 -0.00000 0.00000 -0.00007 -0.00007 0.07353 D92 -3.06830 -0.00000 0.00000 -0.00007 -0.00007 -3.06836 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.200240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564427 2.599776 2 9 0 -3.557543 -0.955205 1.729966 3 9 0 -6.923253 -0.957182 -1.512647 4 8 0 -0.782797 0.323023 -1.210282 5 7 0 -2.190480 1.985941 0.815546 6 7 0 1.565190 -1.041341 0.233705 7 7 0 -1.982642 2.729252 -0.292310 8 7 0 -3.806304 3.454628 0.811003 9 7 0 8.667009 0.761024 -1.745556 10 6 0 -1.503978 -0.181568 -0.113329 11 6 0 -0.863018 -1.542980 0.272748 12 6 0 -1.380920 0.814005 1.059681 13 6 0 -2.968598 -0.394082 -0.487067 14 6 0 -0.774501 -2.470708 -0.935645 15 6 0 0.493437 -1.360963 0.887044 16 6 0 -3.929607 -0.773108 0.443006 17 6 0 -3.407208 -0.213336 -1.795955 18 6 0 2.658350 -0.932579 1.061958 19 6 0 -5.260547 -0.969042 0.133870 20 6 0 -4.733950 -0.399441 -2.159452 21 6 0 -3.286285 2.421618 1.449547 22 6 0 2.399022 -1.179756 2.382811 23 6 0 -5.637144 -0.774501 -1.182861 24 6 0 3.955753 -0.572924 0.480569 25 6 0 -2.976690 3.597026 -0.247140 26 6 0 5.120959 -0.528691 1.253756 27 6 0 4.036990 -0.265473 -0.881524 28 6 0 6.333022 -0.185279 0.687636 29 6 0 5.244354 0.078560 -1.459341 30 6 0 6.401078 0.120837 -0.675772 31 6 0 7.651093 0.474183 -1.265736 32 1 0 -1.516351 -1.984673 1.025792 33 1 0 -0.338591 1.115786 1.145184 34 1 0 -1.705202 0.377036 1.998920 35 1 0 -0.101483 -2.047676 -1.677025 36 1 0 -1.756167 -2.607078 -1.386165 37 1 0 -0.393831 -3.444382 -0.632706 38 1 0 -1.026782 1.259147 -1.300721 39 1 0 -2.679454 0.074535 -2.539654 40 1 0 -5.971759 -1.258722 0.891668 41 1 0 -5.066920 -0.258353 -3.176676 42 1 0 -3.653723 1.967973 2.354739 43 1 0 3.073732 -1.158482 3.221081 44 1 0 -3.098694 4.356358 -1.001188 45 1 0 5.086031 -0.768798 2.306791 46 1 0 3.137241 -0.299760 -1.477167 47 1 0 7.227836 -0.154772 1.291996 48 1 0 5.298213 0.315164 -2.512094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433318 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518672 4.240064 6.279773 0.000000 5 N 4.941221 3.369773 6.040000 2.975037 0.000000 6 N 2.557699 5.337473 8.666631 3.075651 4.858809 7 N 5.852282 4.488334 6.284000 2.841169 1.350205 8 N 7.008606 4.511431 5.880373 4.799390 2.183564 9 N 9.328494 12.824367 15.686388 9.475083 11.222510 10 C 3.786665 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344860 2.384906 3.809208 12 C 3.543394 2.883934 6.361716 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411432 2.822548 14 C 3.954064 4.140961 6.358526 2.807209 4.993334 15 C 1.743272 4.157596 7.805694 2.977139 4.290721 16 C 5.210161 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251726 9.921508 4.310580 5.664771 19 C 6.520913 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127286 4.583657 21 C 5.785898 3.399287 5.780867 4.212629 1.338865 22 C 1.710317 5.996440 10.105886 5.029178 5.791500 23 C 7.462298 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626058 11.066767 5.110338 6.666046 25 C 6.972031 4.996914 6.157733 4.057081 2.083992 26 C 4.692396 8.702017 12.365260 6.453777 7.744194 27 C 4.963132 8.060555 11.000168 4.866698 6.835955 28 C 6.063433 9.975095 13.459788 7.382096 8.796626 29 C 6.277313 9.418798 12.211727 6.037247 8.005621 30 C 6.748423 10.301436 13.394039 7.206569 8.917259 31 C 8.171208 11.689778 14.646547 8.435427 10.172202 32 H 2.788453 2.392097 6.060858 3.295995 4.032918 33 H 3.236859 3.872032 7.397232 2.524680 2.072516 34 H 3.184678 2.297471 6.429564 3.339570 2.055345 35 H 4.386796 4.974478 6.910336 2.510428 5.181398 36 H 4.820709 3.960292 5.425581 3.092552 5.111945 37 H 3.909476 4.667686 7.042288 3.831217 5.900321 38 H 5.131444 4.526938 6.302808 0.971615 2.522104 39 H 6.390503 4.478958 4.486537 2.329439 3.892292 40 H 6.938941 2.573578 2.603267 5.817683 4.983142 41 H 8.298887 5.180634 2.589078 4.749570 5.408198 42 H 5.648158 2.990746 5.848335 4.863892 2.123798 43 H 2.442509 6.799894 11.062930 6.058436 6.586799 44 H 7.925261 5.990196 6.566776 4.655631 3.121579 45 H 4.421377 8.664805 12.603432 6.928565 7.922121 46 H 4.892391 7.452211 10.082014 3.978164 6.234226 47 H 6.760357 10.823905 14.448640 8.405946 9.670280 48 H 7.097906 9.901179 12.328098 6.218799 8.363325 6 7 8 9 10 6 N 0.000000 7 N 5.203958 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589587 10.927073 13.014417 0.000000 10 C 3.206156 2.955339 4.401933 10.344159 0.000000 11 C 2.479790 4.452507 5.824838 10.010165 1.553489 12 C 3.578283 2.420356 3.594053 10.432308 1.543457 13 C 4.636129 3.281045 4.147204 11.760333 1.526419 14 C 2.980708 5.377088 6.881295 10.012101 2.539390 15 C 1.295247 4.924602 6.456274 8.845377 2.526140 16 C 5.505320 4.074051 4.245513 12.877038 2.557949 17 C 5.434138 3.598494 4.517683 12.113573 2.540576 18 C 1.375802 6.064805 7.816798 6.845029 4.389794 19 C 6.826850 4.960208 4.705548 14.159880 3.846171 20 C 6.768929 4.565593 4.953583 13.457478 3.829727 21 C 6.083351 2.197314 1.321087 12.483889 3.520763 22 C 2.309349 6.452565 7.902795 7.752271 4.739251 23 C 7.345166 5.140501 5.021255 14.397335 4.310281 24 C 2.448499 6.838586 8.750994 5.378753 5.505864 25 C 6.509557 1.320303 1.352110 12.077412 4.057654 26 C 3.734543 7.966535 9.785648 4.820136 6.773420 27 C 2.820550 6.749187 8.844267 4.820511 5.594595 28 C 4.865297 8.865949 10.773582 3.501916 7.877825 29 C 4.202003 7.785732 9.923040 3.501749 6.886175 30 C 5.056047 8.788495 10.840448 2.586257 7.930807 31 C 6.448515 9.941919 12.019478 1.159565 9.250588 32 H 3.318610 4.916900 5.905592 10.905047 2.132824 33 H 3.018007 2.715248 4.196058 9.464833 2.150606 34 H 3.977844 3.295395 3.911183 11.034098 2.194111 35 H 2.727892 5.317447 7.084585 9.207603 2.809715 36 H 4.013344 5.451994 6.765715 10.959740 2.750784 37 H 3.219167 6.383882 7.831067 10.051005 3.485418 38 H 3.790122 2.022813 4.123744 9.716769 1.926986 39 H 5.191696 3.547341 4.890984 11.394915 2.708207 40 H 7.568736 5.763575 5.187617 15.010925 4.704396 41 H 7.498577 5.172826 5.592581 13.845868 4.699421 42 H 6.386846 3.221634 2.148615 13.041073 3.915774 43 H 3.348707 7.281848 8.626944 7.722482 5.747006 44 H 7.239608 2.096557 2.144263 12.325271 4.891236 45 H 4.094910 8.304085 9.957326 5.620079 7.044859 46 H 2.438928 6.065642 8.218514 5.636988 4.838899 47 H 5.828511 9.780620 11.619440 3.483766 8.844220 48 H 4.828559 7.985370 10.187809 3.483556 7.229843 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065130 1.390048 3.838908 4.483979 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400712 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793236 2.523257 3.432137 5.994418 5.376860 22 C 3.901948 4.473669 6.137168 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919833 5.544279 6.993922 5.289853 3.574053 25 C 5.581895 3.464024 3.998321 6.491615 6.157094 26 C 6.148101 6.641908 8.275840 6.581896 4.716049 27 C 5.193693 5.855536 7.017863 5.293055 4.109099 28 C 7.334744 7.787290 9.377828 7.640360 5.960096 29 C 6.552062 7.126052 8.283797 6.557411 5.490807 30 C 7.512327 8.003235 9.385711 7.633647 6.287952 31 C 8.884029 9.332755 10.683541 8.931516 7.696380 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893255 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727182 38 H 3.217847 2.427975 2.676910 3.756160 3.736623 39 H 3.718252 3.897207 2.125164 3.560893 4.885709 40 H 5.153940 5.039863 3.415770 5.640875 6.466006 41 H 5.587628 5.716928 3.413997 5.323683 6.974751 42 H 4.944644 2.859099 3.758265 6.230444 5.516781 43 H 4.933407 5.329755 7.130528 5.814568 3.485204 44 H 6.436098 4.443669 4.779951 7.212143 7.011176 45 H 6.334656 6.773626 8.533645 6.910551 4.843372 46 H 4.539810 5.299986 6.186313 4.506438 3.702073 47 H 8.272116 8.666209 10.353241 8.623418 6.853540 48 H 7.012048 7.590603 8.540722 6.864701 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410757 4.182211 6.836633 4.138271 4.804060 22 C 6.631723 7.218612 1.368576 7.985683 8.492369 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715249 1.466499 9.231322 9.083543 25 C 4.525751 4.135581 7.347430 5.119584 4.766199 26 C 9.090094 9.062551 2.502870 10.451016 10.430050 27 C 8.091893 7.500332 2.474430 9.379244 8.864561 28 C 10.282360 10.051920 3.768526 11.633219 11.429333 29 C 9.407754 8.663028 3.750569 10.676551 10.014250 30 C 10.429470 9.877700 4.258803 11.740394 11.245481 31 C 11.772347 11.092333 5.685475 13.067220 12.447941 32 H 2.762487 3.830827 4.305384 3.980708 4.797050 33 H 4.117812 4.453456 3.631030 5.440121 5.704009 34 H 2.948165 4.200766 4.651191 4.234479 5.202720 35 H 4.557805 3.782429 4.045014 5.573037 4.940564 36 H 3.381294 2.936642 5.318384 4.156242 3.786664 37 H 4.560107 4.568726 4.300796 5.513608 5.517178 38 H 3.949308 2.842515 4.895520 4.994761 4.151076 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353261 4.695437 7.065886 4.017486 5.210514 43 H 7.544069 8.250245 2.210291 8.889712 9.512423 44 H 5.393287 4.648542 8.085356 5.858485 5.160743 45 H 9.206272 9.448607 2.733143 10.574183 10.794248 46 H 7.338356 6.552779 2.660254 8.577076 7.901336 47 H 11.206768 11.074432 4.640916 12.568373 12.452176 48 H 9.750365 8.750802 4.615148 10.960736 10.063763 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761438 8.801034 0.000000 24 C 7.896411 2.531834 9.738136 0.000000 25 C 2.087146 7.657190 5.202292 8.122611 0.000000 26 C 8.912037 3.017879 11.033327 1.399100 9.211197 27 C 8.141541 3.764935 9.692201 1.398722 8.032001 28 C 9.995373 4.397608 12.129748 2.417551 10.092094 29 C 9.312537 4.943825 10.918386 2.418300 9.024112 30 C 10.181138 5.202204 12.082117 2.792497 10.010501 31 C 11.436411 6.605427 13.347034 4.219188 11.123824 32 H 4.767350 4.221319 4.829451 5.677519 5.908325 33 H 3.238323 3.780972 6.088320 4.662064 3.880037 34 H 2.642337 4.406317 5.187478 5.937527 4.126718 35 H 6.316091 4.846450 5.701641 4.826102 6.494155 36 H 5.972462 5.788612 4.296702 6.344172 6.424793 37 H 6.863820 4.692750 5.909591 5.329496 7.510076 38 H 3.744418 5.590419 5.040342 5.599565 3.221468 39 H 4.668058 7.182954 3.362987 7.318943 4.213302 40 H 4.589979 8.502924 2.156410 9.959659 5.817698 41 H 5.635145 9.353992 2.137023 9.740792 5.274011 42 H 1.077115 6.822368 4.895889 8.238495 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441031 44 H 3.128021 8.504404 5.727343 8.732620 1.077061 45 H 9.000516 2.719316 11.276709 2.156614 9.517901 46 H 7.565265 4.027256 8.792146 2.139464 7.353779 47 H 10.826326 5.055484 13.115513 3.397027 10.980768 48 H 9.686349 5.882193 11.069610 3.398077 9.185568 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702875 5.016087 6.812674 6.247293 7.051875 34 H 6.926189 6.456202 8.163866 7.768204 8.539988 35 H 6.178243 4.575590 7.103731 5.757277 6.927355 36 H 7.654002 6.268847 8.694869 7.498354 8.630575 37 H 6.517124 5.458896 7.590494 6.699521 7.673553 38 H 6.893217 5.304901 7.759294 6.383267 7.540518 39 H 8.694843 6.926443 9.576410 7.997114 9.269965 40 H 11.122610 10.213021 12.353199 11.537624 12.547794 41 H 11.112817 9.388767 12.037314 10.458735 11.743649 42 H 9.189154 8.637635 10.351367 9.863715 10.662782 43 H 2.908288 4.307748 4.241277 5.305490 5.281415 44 H 9.824011 8.502566 10.603578 9.387008 10.406306 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370140 3.318767 0.000000 34 H 9.909979 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719848 4.512908 1.770738 37 H 8.970879 2.478189 4.894801 4.821658 1.768292 38 H 8.713375 4.021779 2.544919 3.482241 3.454397 39 H 10.416467 4.278499 4.487970 4.651809 3.448746 40 H 13.901059 4.516155 6.118426 4.701619 6.456065 41 H 12.881621 5.766062 6.551628 6.204165 5.486912 42 H 11.964034 4.685922 3.630337 2.540555 6.708127 43 H 6.614329 5.154682 4.596258 5.166208 5.904582 44 H 11.432375 6.842597 4.767221 5.174695 7.102935 45 H 4.570285 6.834526 5.858968 6.894096 6.664579 46 H 4.584599 5.546139 4.578417 5.999208 3.685714 47 H 2.667719 8.937572 7.673766 8.976733 8.131241 48 H 2.667347 8.015246 6.766849 8.330721 5.952904 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061707 4.609046 2.381089 0.000000 40 H 4.977730 6.181756 5.966492 4.938706 0.000000 41 H 4.436612 6.201640 4.705819 2.493312 4.286128 42 H 6.206945 6.988942 4.556933 5.337545 4.233843 43 H 6.830305 5.665775 6.565504 8.234413 9.341152 44 H 7.102115 8.264600 3.738350 4.569097 6.585327 45 H 7.989548 6.769658 7.381950 9.192497 11.158732 46 H 5.410864 4.803148 4.449766 5.924772 9.460701 47 H 9.690133 8.521491 8.766987 10.624901 13.251727 48 H 7.718258 7.075708 6.508771 7.981343 11.877499 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392870 7.468864 0.000000 44 H 5.468293 4.156283 9.291924 0.000000 45 H 11.550385 9.158357 2.244353 10.207824 0.000000 46 H 8.378444 8.120549 4.776501 7.796979 4.282069 47 H 13.082079 11.137495 4.688857 11.499835 2.448299 48 H 10.402239 10.322548 6.323705 9.440453 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900748 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065338942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667176856 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000593 -0.000003267 -0.000002026 2 9 0.000000418 -0.000003338 -0.000000858 3 9 0.000000077 0.000000006 -0.000000543 4 8 -0.000000163 0.000001383 0.000000583 5 7 -0.000000688 -0.000001854 0.000002912 6 7 0.000000351 0.000000095 -0.000001343 7 7 -0.000000796 -0.000000174 0.000004049 8 7 -0.000000924 -0.000002189 0.000004972 9 7 -0.000000412 0.000004807 0.000000376 10 6 -0.000000002 -0.000000311 0.000000046 11 6 0.000000425 -0.000000624 -0.000001857 12 6 -0.000000149 -0.000001762 0.000001366 13 6 -0.000000016 -0.000000240 -0.000000081 14 6 0.000000584 0.000000993 -0.000003063 15 6 0.000000480 -0.000001004 -0.000001731 16 6 0.000000272 -0.000001717 -0.000000592 17 6 -0.000000100 0.000001387 0.000000172 18 6 0.000000323 -0.000000626 -0.000001398 19 6 0.000000274 -0.000001695 -0.000000700 20 6 -0.000000110 0.000001496 -0.000000001 21 6 -0.000000389 -0.000002823 0.000003728 22 6 0.000000569 -0.000002487 -0.000001675 23 6 0.000000118 -0.000000065 -0.000000340 24 6 0.000000173 0.000000490 -0.000001004 25 6 -0.000001208 -0.000000479 0.000005202 26 6 0.000000216 -0.000000206 -0.000001045 27 6 -0.000000052 0.000002354 -0.000000558 28 6 0.000000084 0.000000882 -0.000000658 29 6 -0.000000231 0.000003455 -0.000000220 30 6 -0.000000126 0.000002721 -0.000000260 31 6 -0.000000227 0.000003942 0.000000048 32 1 0.000000606 -0.000001811 -0.000002371 33 1 -0.000000253 -0.000001628 0.000001670 34 1 0.000000016 -0.000003158 0.000000763 35 1 0.000000417 0.000002212 -0.000002595 36 1 0.000000606 0.000001330 -0.000003186 37 1 0.000000912 0.000000723 -0.000004432 38 1 -0.000000533 0.000001432 0.000001879 39 1 -0.000000274 0.000002605 0.000000472 40 1 0.000000426 -0.000002916 -0.000001008 41 1 -0.000000250 0.000002762 0.000000227 42 1 -0.000000415 -0.000004212 0.000003067 43 1 0.000000619 -0.000003413 -0.000001685 44 1 -0.000001371 0.000000421 0.000006213 45 1 0.000000388 -0.000001622 -0.000001326 46 1 -0.000000061 0.000002879 -0.000000536 47 1 0.000000143 0.000000353 -0.000000720 48 1 -0.000000342 0.000004889 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000028 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 113 DE= -4.09D-11 DEPred=-1.20D-11 R= 3.41D+00 Trust test= 3.41D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00120 0.00264 0.00339 0.00359 0.00632 Eigenvalues --- 0.00847 0.00995 0.01297 0.01510 0.01599 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02244 0.02247 0.02257 0.02286 0.02306 Eigenvalues --- 0.02316 0.02318 0.02321 0.02334 0.02508 Eigenvalues --- 0.02545 0.02660 0.03176 0.03274 0.04075 Eigenvalues --- 0.04944 0.05176 0.05218 0.05514 0.05670 Eigenvalues --- 0.05689 0.05749 0.06024 0.06536 0.06645 Eigenvalues --- 0.07544 0.08293 0.08441 0.09345 0.12428 Eigenvalues --- 0.14812 0.15164 0.15501 0.15940 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16035 0.16082 0.16099 0.16574 0.17297 Eigenvalues --- 0.18151 0.20075 0.20635 0.21899 0.22180 Eigenvalues --- 0.22636 0.22820 0.23086 0.24024 0.24094 Eigenvalues --- 0.24254 0.24649 0.24784 0.24983 0.25060 Eigenvalues --- 0.25238 0.25875 0.26753 0.27039 0.27967 Eigenvalues --- 0.28751 0.29509 0.29967 0.30675 0.32637 Eigenvalues --- 0.33219 0.33545 0.34122 0.34734 0.34980 Eigenvalues --- 0.35024 0.35059 0.35355 0.35498 0.35820 Eigenvalues --- 0.35936 0.35946 0.35980 0.36038 0.36070 Eigenvalues --- 0.36152 0.36359 0.36508 0.36596 0.36775 Eigenvalues --- 0.37403 0.41586 0.42434 0.42725 0.43131 Eigenvalues --- 0.43570 0.44855 0.45708 0.46462 0.47009 Eigenvalues --- 0.47228 0.47533 0.48094 0.48225 0.48435 Eigenvalues --- 0.48725 0.49739 0.50500 0.51105 0.52994 Eigenvalues --- 0.53559 0.53845 0.56007 0.57025 0.61936 Eigenvalues --- 0.65444 0.66246 1.28553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-1.42024634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.20495910D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 -0.00000 0.00000 0.00000 0.00000 3.13146 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97096 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16933 0.00000 0.00000 0.00001 0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 -0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00005 0.00005 -3.07000 D90 0.07124 0.00000 0.00000 0.00005 0.00005 0.07129 D91 0.07353 0.00000 0.00000 0.00006 0.00006 0.07358 D92 -3.06836 0.00000 0.00000 0.00006 0.00006 -3.06831 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.057345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564434 2.599784 2 9 0 -3.557543 -0.955186 1.729972 3 9 0 -6.923253 -0.957186 -1.512641 4 8 0 -0.782794 0.323006 -1.210288 5 7 0 -2.190471 1.985945 0.815529 6 7 0 1.565187 -1.041343 0.233713 7 7 0 -1.982633 2.729247 -0.292334 8 7 0 -3.806287 3.454641 0.810979 9 7 0 8.666994 0.761058 -1.745555 10 6 0 -1.503976 -0.181573 -0.113330 11 6 0 -0.863020 -1.542984 0.272758 12 6 0 -1.380915 0.814008 1.059672 13 6 0 -2.968597 -0.394087 -0.487066 14 6 0 -0.774505 -2.470722 -0.935628 15 6 0 0.493435 -1.360966 0.887053 16 6 0 -3.929607 -0.773101 0.443010 17 6 0 -3.407206 -0.213353 -1.795956 18 6 0 2.658348 -0.932585 1.061964 19 6 0 -5.260547 -0.969033 0.133876 20 6 0 -4.733948 -0.399459 -2.159452 21 6 0 -3.286271 2.421633 1.449530 22 6 0 2.399023 -1.179764 2.382817 23 6 0 -5.637143 -0.774506 -1.182856 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976675 3.597026 -0.247167 26 6 0 5.120968 -0.528754 1.253745 27 6 0 4.036970 -0.265404 -0.881505 28 6 0 6.333028 -0.185334 0.687624 29 6 0 5.244331 0.078638 -1.459323 30 6 0 6.401067 0.120854 -0.675770 31 6 0 7.651080 0.474209 -1.265735 32 1 0 -1.516355 -1.984669 1.025805 33 1 0 -0.338585 1.115786 1.145172 34 1 0 -1.705198 0.377048 1.998915 35 1 0 -0.101486 -2.047697 -1.677011 36 1 0 -1.756172 -2.607095 -1.386146 37 1 0 -0.393836 -3.444395 -0.632681 38 1 0 -1.026778 1.259130 -1.300735 39 1 0 -2.679451 0.074507 -2.539659 40 1 0 -5.971759 -1.258704 0.891677 41 1 0 -5.066918 -0.258381 -3.176678 42 1 0 -3.653710 1.967996 2.354725 43 1 0 3.073734 -1.158488 3.221086 44 1 0 -3.098678 4.356354 -1.001220 45 1 0 5.086052 -0.768921 2.306767 46 1 0 3.137211 -0.299644 -1.477135 47 1 0 7.227852 -0.154875 1.291971 48 1 0 5.298178 0.315297 -2.512064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518679 4.240063 6.279773 0.000000 5 N 4.941233 3.369769 6.040002 2.975038 0.000000 6 N 2.557699 5.337469 8.666629 3.075646 4.858801 7 N 5.852295 4.488330 6.284001 2.841170 1.350205 8 N 7.008618 4.511430 5.880383 4.799393 2.183564 9 N 9.328493 12.824355 15.686377 9.475067 11.222479 10 C 3.786671 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344859 2.384907 3.809208 12 C 3.543405 2.883931 6.361716 2.398238 1.445137 13 C 4.970097 2.361556 4.124099 2.411432 2.822549 14 C 3.954060 4.140963 6.358525 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977140 4.290721 16 C 5.210165 1.351983 3.580555 3.719848 3.282635 17 C 6.197013 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921506 4.310579 5.664768 19 C 6.520915 2.334081 2.340032 4.850404 4.315311 20 C 7.351538 4.101266 2.349995 4.127286 4.583660 21 C 5.785909 3.399286 5.780875 4.212631 1.338865 22 C 1.710317 5.996442 10.105887 5.029182 5.791507 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066763 5.110332 6.666035 25 C 6.972044 4.996911 6.157739 4.057083 2.083992 26 C 4.692397 8.702022 12.365262 6.453786 7.744216 27 C 4.963130 8.060535 11.000153 4.866666 6.835899 28 C 6.063433 9.975097 13.459788 7.382099 8.796638 29 C 6.277311 9.418778 12.211711 6.037215 8.005564 30 C 6.748423 10.301426 13.394030 7.206555 8.917234 31 C 8.171207 11.689767 14.646537 8.435411 10.172174 32 H 2.788453 2.392098 6.060856 3.295996 4.032917 33 H 3.236872 3.872029 7.397232 2.524680 2.072516 34 H 3.184690 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974479 6.910335 2.510427 5.181397 36 H 4.820705 3.960294 5.425581 3.092553 5.111947 37 H 3.909466 4.667690 7.042288 3.831217 5.900321 38 H 5.131454 4.526936 6.302808 0.971615 2.522105 39 H 6.390507 4.478958 4.486537 2.329440 3.892297 40 H 6.938943 2.573578 2.603267 5.817682 4.983140 41 H 8.298889 5.180633 2.589078 4.749571 5.408203 42 H 5.648169 2.990745 5.848344 4.863894 2.123798 43 H 2.442510 6.799897 11.062932 6.058441 6.586807 44 H 7.925274 5.990194 6.566783 4.655633 3.121579 45 H 4.421379 8.664820 12.603441 6.928587 7.922175 46 H 4.892388 7.452181 10.081992 3.978107 6.234133 47 H 6.760358 10.823913 14.448645 8.405957 9.670312 48 H 7.097904 9.901151 12.328075 6.218754 8.363241 6 7 8 9 10 6 N 0.000000 7 N 5.203951 0.000000 8 N 7.028503 2.251491 0.000000 9 N 7.589586 10.927039 13.014377 0.000000 10 C 3.206151 2.955339 4.401936 10.344145 0.000000 11 C 2.479790 4.452507 5.824840 10.010163 1.553489 12 C 3.578276 2.420356 3.594054 10.432285 1.543457 13 C 4.636125 3.281045 4.147210 11.760320 1.526419 14 C 2.980711 5.377088 6.881299 10.012107 2.539390 15 C 1.295247 4.924603 6.456274 8.845376 2.526141 16 C 5.505317 4.074049 4.245517 12.877026 2.557949 17 C 5.434134 3.598498 4.517694 12.113560 2.540576 18 C 1.375802 6.064803 7.816793 6.845028 4.389793 19 C 6.826847 4.960207 4.705554 14.159869 3.846171 20 C 6.768926 4.565597 4.953595 13.457465 3.829727 21 C 6.083343 2.197314 1.321087 12.483854 3.520766 22 C 2.309349 6.452573 7.902801 7.752271 4.739255 23 C 7.345164 5.140502 5.021265 14.397323 4.310281 24 C 2.448498 6.838574 8.750981 5.378753 5.505858 25 C 6.509549 1.320303 1.352110 12.077372 4.057656 26 C 3.734541 7.966560 9.785672 4.820136 6.773427 27 C 2.820550 6.749123 8.844202 4.820511 5.594569 28 C 4.865295 8.865963 10.773595 3.501916 7.877828 29 C 4.202003 7.785666 9.922971 3.501749 6.886150 30 C 5.056046 8.788468 10.840417 2.586257 7.930795 31 C 6.448514 9.941887 12.019442 1.159565 9.250575 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.017998 2.715248 4.196057 9.464807 2.150606 34 H 3.977837 3.295395 3.911182 11.034078 2.194111 35 H 2.727896 5.317447 7.084587 9.207608 2.809714 36 H 4.013346 5.451995 6.765721 10.959745 2.750785 37 H 3.219172 6.383883 7.831071 10.051018 3.485418 38 H 3.790117 2.022814 4.123746 9.716746 1.926986 39 H 5.191692 3.547347 4.890996 11.394901 2.708208 40 H 7.568733 5.763572 5.187621 15.010914 4.704396 41 H 7.498574 5.172831 5.592596 13.845855 4.699421 42 H 6.386838 3.221634 2.148615 13.041041 3.915776 43 H 3.348707 7.281857 8.626950 7.722482 5.747010 44 H 7.239601 2.096558 2.144263 12.325227 4.891238 45 H 4.094906 8.304144 9.957387 5.620080 7.044878 46 H 2.438929 6.065537 8.218412 5.636988 4.838855 47 H 5.828509 9.780655 11.619475 3.483766 8.844231 48 H 4.828559 7.985272 10.187708 3.483556 7.229807 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876369 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400709 5.861057 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712471 4.803966 2.431742 4.633041 6.126274 21 C 4.793238 2.523257 3.432142 5.994421 5.376859 22 C 3.901949 4.473675 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155921 6.497111 24 C 4.919832 5.544269 6.993917 5.289855 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641925 8.275846 6.581884 4.716047 27 C 5.193692 5.855491 7.017841 5.293075 4.109098 28 C 7.334742 7.787299 9.377830 7.640351 5.960094 29 C 6.552061 7.126008 8.283775 6.557430 5.490806 30 C 7.512325 8.003216 9.385701 7.633651 6.287951 31 C 8.884027 9.332734 10.683529 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715770 1.085482 2.893255 4.193748 3.015115 35 H 2.153199 4.161217 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718250 3.897209 2.125164 3.560889 4.885708 40 H 5.153940 5.039862 3.415770 5.640876 6.466005 41 H 5.587626 5.716930 3.413997 5.323680 6.974750 42 H 4.944646 2.859099 3.758270 6.230446 5.516780 43 H 4.933408 5.329761 7.130531 5.814566 3.485205 44 H 6.436099 4.443669 4.779954 7.212146 7.011177 45 H 6.334653 6.773667 8.533661 6.910526 4.843370 46 H 4.539809 5.299913 6.186279 4.506477 3.702072 47 H 8.272114 8.666232 10.353249 8.623402 6.853538 48 H 7.012047 7.590540 8.540691 6.864731 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410760 4.182219 6.836628 4.138276 4.804069 22 C 6.631725 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715244 1.466499 9.231317 9.083538 25 C 4.525752 4.135589 7.347427 5.119587 4.766208 26 C 9.090099 9.062556 2.502870 10.451020 10.430053 27 C 8.091874 7.500312 2.474429 9.379228 8.864543 28 C 10.282362 10.051921 3.768525 11.633220 11.429333 29 C 9.407734 8.663006 3.750569 10.676534 10.014231 30 C 10.429461 9.877689 4.258802 11.740385 11.245471 31 C 11.772336 11.092320 5.685474 13.067210 12.447930 32 H 2.762486 3.830824 4.305385 3.980707 4.797047 33 H 4.117811 4.453458 3.631027 5.440120 5.704010 34 H 2.948164 4.200768 4.651188 4.234478 5.202721 35 H 4.557805 3.782426 4.045015 5.573037 4.940561 36 H 3.381296 2.936640 5.318385 4.156243 3.786662 37 H 4.560109 4.568723 4.300796 5.513610 5.517176 38 H 3.949307 2.842515 4.895520 4.994760 4.151075 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353265 4.695445 7.065881 4.017491 5.210524 43 H 7.544072 8.250247 2.210291 8.889713 9.512425 44 H 5.393287 4.648550 8.085354 5.858487 5.160753 45 H 9.206286 9.448620 2.733142 10.574195 10.794258 46 H 7.338326 6.552747 2.660253 8.577050 7.901308 47 H 11.206776 11.074438 4.640916 12.568379 12.452182 48 H 9.750337 8.750771 4.615147 10.960711 10.063735 21 22 23 24 25 21 C 0.000000 22 C 6.794384 0.000000 23 C 4.761445 8.801035 0.000000 24 C 7.896398 2.531834 9.738132 0.000000 25 C 2.087146 7.657197 5.202298 8.122598 0.000000 26 C 8.912059 3.017881 11.033330 1.399100 9.211223 27 C 8.141483 3.764933 9.692185 1.398722 8.031934 28 C 9.995383 4.397609 12.129749 2.417550 10.092108 29 C 9.312477 4.943824 10.918369 2.418300 9.024041 30 C 10.181110 5.202203 12.082107 2.792497 10.010471 31 C 11.436379 6.605427 13.347023 4.219188 11.123787 32 H 4.767352 4.221319 4.829448 5.677519 5.908326 33 H 3.238321 3.780980 6.088320 4.662053 3.880036 34 H 2.642337 4.406322 5.187478 5.937519 4.126717 35 H 6.316093 4.846448 5.701640 4.826105 6.494157 36 H 5.972467 5.788610 4.296702 6.344173 6.424797 37 H 6.863823 4.692744 5.909591 5.329500 7.510079 38 H 3.744420 5.590426 5.040341 5.599559 3.221470 39 H 4.668068 7.182956 3.362987 7.318938 4.213312 40 H 4.589981 8.502924 2.156410 9.959655 5.817698 41 H 5.635155 9.353994 2.137023 9.740788 5.274023 42 H 1.077115 6.822372 4.895897 8.238482 3.143558 43 H 7.510349 1.076282 9.768395 2.937898 8.441039 44 H 3.128021 8.504412 5.727349 8.732607 1.077061 45 H 9.000571 2.719320 11.276720 2.156613 9.517964 46 H 7.565173 4.027252 8.792121 2.139464 7.353670 47 H 10.826357 5.055486 13.115518 3.397027 10.980806 48 H 9.686261 5.882191 11.069585 3.398077 9.185461 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702896 5.016032 6.812685 6.247241 7.051853 34 H 6.926204 6.456164 8.163874 7.768167 8.539972 35 H 6.178232 4.575611 7.103722 5.757296 6.927359 36 H 7.653991 6.268865 8.694861 7.498371 8.630579 37 H 6.517103 5.458932 7.590480 6.699555 7.673563 38 H 6.893234 5.304856 7.759303 6.383221 7.540500 39 H 8.694848 6.926422 9.576411 7.997091 9.269954 40 H 11.122613 10.213005 12.353200 11.537607 12.547785 41 H 11.112820 9.388751 12.037314 10.458717 11.743639 42 H 9.189173 8.637581 10.351376 9.863659 10.662757 43 H 2.908292 4.307746 4.241279 5.305487 5.281415 44 H 9.824038 8.502496 10.603593 9.386933 10.406274 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370115 3.318767 0.000000 34 H 9.909960 2.561310 1.772637 0.000000 35 H 8.162809 3.051400 4.246005 4.686546 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478190 4.894800 4.821658 1.768292 38 H 8.713354 4.021779 2.544920 3.482242 3.454396 39 H 10.416454 4.278496 4.487972 4.651811 3.448741 40 H 13.901049 4.516154 6.118425 4.701617 6.456065 41 H 12.881610 5.766058 6.551630 6.204167 5.486909 42 H 11.964004 4.685923 3.630336 2.540554 6.708128 43 H 6.614329 5.154683 4.596266 5.166214 5.904581 44 H 11.432336 6.842598 4.767221 5.174695 7.102937 45 H 4.570286 6.834521 5.859019 6.894135 6.664556 46 H 4.584599 5.546142 4.578328 5.999146 3.685757 47 H 2.667719 8.937570 7.673793 8.976754 8.131226 48 H 2.667347 8.015249 6.766775 8.330667 5.952934 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061703 4.609042 2.381090 0.000000 40 H 4.977732 6.181758 5.966490 4.938706 0.000000 41 H 4.436609 6.201637 4.705819 2.493313 4.286128 42 H 6.206950 6.988944 4.556935 5.337553 4.233847 43 H 6.830304 5.665769 6.565511 8.234415 9.341154 44 H 7.102120 8.264603 3.738352 4.569109 6.585327 45 H 7.989525 6.769615 7.381988 9.192510 11.158743 46 H 5.410897 4.803213 4.449685 5.924737 9.460677 47 H 9.690118 8.521465 8.767009 10.624908 13.251733 48 H 7.718284 7.075760 6.508702 7.981310 11.877475 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392872 7.468868 0.000000 44 H 5.468305 4.156283 9.291933 0.000000 45 H 11.550395 9.158408 2.244362 10.207890 0.000000 46 H 8.378418 8.120465 4.776496 7.796866 4.282069 47 H 13.082084 11.137523 4.688861 11.499876 2.448300 48 H 10.402213 10.322468 6.323701 9.440338 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068532353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670370326 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1330 229. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000632 -0.000003297 -0.000002070 2 9 0.000000375 -0.000003337 -0.000000830 3 9 0.000000153 0.000000012 -0.000000499 4 8 -0.000000229 0.000001363 0.000000632 5 7 -0.000000553 -0.000001689 0.000002964 6 7 0.000000277 0.000000171 -0.000001398 7 7 -0.000000761 -0.000000153 0.000003858 8 7 -0.000000960 -0.000002272 0.000005168 9 7 -0.000000412 0.000004819 0.000000368 10 6 0.000000075 -0.000000303 0.000000012 11 6 0.000000424 -0.000000556 -0.000001819 12 6 -0.000000152 -0.000001820 0.000001361 13 6 0.000000039 -0.000000191 -0.000000213 14 6 0.000000628 0.000000981 -0.000003150 15 6 0.000000488 -0.000001010 -0.000001692 16 6 0.000000169 -0.000001769 -0.000000446 17 6 -0.000000124 0.000001409 0.000000161 18 6 0.000000227 -0.000000725 -0.000001397 19 6 0.000000323 -0.000001703 -0.000000647 20 6 -0.000000132 0.000001489 0.000000044 21 6 -0.000000662 -0.000002877 0.000003698 22 6 0.000000533 -0.000002452 -0.000001558 23 6 0.000000049 -0.000000043 -0.000000513 24 6 0.000000265 0.000000508 -0.000000957 25 6 -0.000001083 -0.000000574 0.000005190 26 6 0.000000265 -0.000000181 -0.000001010 27 6 -0.000000019 0.000002331 -0.000000690 28 6 0.000000044 0.000000910 -0.000000645 29 6 -0.000000148 0.000003434 -0.000000197 30 6 -0.000000113 0.000002772 -0.000000363 31 6 -0.000000329 0.000003871 0.000000116 32 1 0.000000652 -0.000001820 -0.000002366 33 1 -0.000000244 -0.000001629 0.000001663 34 1 0.000000039 -0.000003182 0.000000757 35 1 0.000000403 0.000002192 -0.000002575 36 1 0.000000612 0.000001340 -0.000003175 37 1 0.000000901 0.000000731 -0.000004420 38 1 -0.000000531 0.000001427 0.000001917 39 1 -0.000000269 0.000002610 0.000000480 40 1 0.000000402 -0.000002925 -0.000001013 41 1 -0.000000238 0.000002764 0.000000245 42 1 -0.000000376 -0.000004167 0.000003048 43 1 0.000000597 -0.000003397 -0.000001692 44 1 -0.000001368 0.000000443 0.000006192 45 1 0.000000407 -0.000001593 -0.000001365 46 1 -0.000000074 0.000002855 -0.000000539 47 1 0.000000144 0.000000373 -0.000000712 48 1 -0.000000345 0.000004859 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000032 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 114 DE= 1.09D-11 DEPred=-1.06D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00126 0.00244 0.00333 0.00372 0.00630 Eigenvalues --- 0.00845 0.00996 0.01319 0.01511 0.01600 Eigenvalues --- 0.01762 0.01875 0.01962 0.02123 0.02127 Eigenvalues --- 0.02181 0.02189 0.02209 0.02231 0.02237 Eigenvalues --- 0.02244 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02318 0.02321 0.02334 0.02510 Eigenvalues --- 0.02546 0.02660 0.03179 0.03275 0.04080 Eigenvalues --- 0.04946 0.05209 0.05222 0.05502 0.05666 Eigenvalues --- 0.05676 0.05749 0.06020 0.06549 0.06653 Eigenvalues --- 0.07542 0.08301 0.08456 0.09355 0.12442 Eigenvalues --- 0.14835 0.15179 0.15515 0.15942 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16019 Eigenvalues --- 0.16035 0.16082 0.16098 0.16563 0.17297 Eigenvalues --- 0.18165 0.20095 0.20663 0.21910 0.22210 Eigenvalues --- 0.22657 0.22839 0.23123 0.24050 0.24128 Eigenvalues --- 0.24248 0.24668 0.24785 0.24981 0.25064 Eigenvalues --- 0.25234 0.25877 0.26800 0.27054 0.27983 Eigenvalues --- 0.28756 0.29511 0.29983 0.30667 0.32645 Eigenvalues --- 0.33251 0.33544 0.34096 0.34741 0.34981 Eigenvalues --- 0.35026 0.35061 0.35352 0.35501 0.35826 Eigenvalues --- 0.35935 0.35947 0.35982 0.36039 0.36070 Eigenvalues --- 0.36154 0.36369 0.36509 0.36605 0.36783 Eigenvalues --- 0.37438 0.41607 0.42453 0.42740 0.43136 Eigenvalues --- 0.43571 0.44884 0.45742 0.46459 0.47039 Eigenvalues --- 0.47264 0.47547 0.48111 0.48236 0.48436 Eigenvalues --- 0.48749 0.49793 0.50481 0.51130 0.53023 Eigenvalues --- 0.53559 0.53844 0.56035 0.57022 0.61929 Eigenvalues --- 0.65452 0.66298 1.28560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.66916216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.26435989D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30988 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13146 0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 -0.00001 -0.00001 1.97095 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 0.00000 0.00000 -0.00001 -0.00001 -0.16933 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93771 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84481 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07000 -0.00000 0.00000 -0.00006 -0.00006 -3.07006 D90 0.07129 -0.00000 0.00000 -0.00006 -0.00006 0.07123 D91 0.07358 -0.00000 0.00000 -0.00007 -0.00007 0.07352 D92 -3.06831 -0.00000 0.00000 -0.00007 -0.00007 -3.06837 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.339742D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564422 2.599775 2 9 0 -3.557543 -0.955210 1.729965 3 9 0 -6.923252 -0.957183 -1.512649 4 8 0 -0.782798 0.323027 -1.210280 5 7 0 -2.190483 1.985941 0.815550 6 7 0 1.565191 -1.041339 0.233704 7 7 0 -1.982644 2.729255 -0.292304 8 7 0 -3.806311 3.454624 0.811005 9 7 0 8.667014 0.761014 -1.745557 10 6 0 -1.503979 -0.181566 -0.113328 11 6 0 -0.863017 -1.542978 0.272747 12 6 0 -1.380923 0.814005 1.059684 13 6 0 -2.968598 -0.394081 -0.487067 14 6 0 -0.774499 -2.470704 -0.935647 15 6 0 0.493438 -1.360960 0.887043 16 6 0 -3.929607 -0.773111 0.443004 17 6 0 -3.407208 -0.213332 -1.795954 18 6 0 2.658351 -0.932577 1.061957 19 6 0 -5.260547 -0.969045 0.133868 20 6 0 -4.733950 -0.399438 -2.159453 21 6 0 -3.286291 2.421613 1.449549 22 6 0 2.399022 -1.179751 2.382810 23 6 0 -5.637143 -0.774502 -1.182862 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976693 3.597026 -0.247134 26 6 0 5.120959 -0.528681 1.253758 27 6 0 4.036994 -0.265484 -0.881528 28 6 0 6.333022 -0.185272 0.687638 29 6 0 5.244359 0.078546 -1.459345 30 6 0 6.401080 0.120832 -0.675774 31 6 0 7.651097 0.474175 -1.265738 32 1 0 -1.516349 -1.984672 1.025791 33 1 0 -0.338593 1.115787 1.145188 34 1 0 -1.705205 0.377035 1.998922 35 1 0 -0.101482 -2.047670 -1.677027 36 1 0 -1.756166 -2.607075 -1.386167 37 1 0 -0.393828 -3.444378 -0.632710 38 1 0 -1.026783 1.259151 -1.300717 39 1 0 -2.679454 0.074542 -2.539653 40 1 0 -5.971758 -1.258729 0.891665 41 1 0 -5.066920 -0.258347 -3.176676 42 1 0 -3.653731 1.967965 2.354738 43 1 0 3.073733 -1.158477 3.221080 44 1 0 -3.098697 4.356361 -1.001180 45 1 0 5.086028 -0.768778 2.306795 46 1 0 3.137247 -0.299779 -1.477172 47 1 0 7.227834 -0.154757 1.292000 48 1 0 5.298220 0.315140 -2.512100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433317 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518669 4.240064 6.279773 0.000000 5 N 4.941218 3.369774 6.040000 2.975037 0.000000 6 N 2.557699 5.337473 8.666631 3.075652 4.858812 7 N 5.852278 4.488336 6.284002 2.841170 1.350205 8 N 7.008603 4.511431 5.880369 4.799388 2.183564 9 N 9.328494 12.824370 15.686390 9.475088 11.222520 10 C 3.786663 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344860 2.384906 3.809208 12 C 3.543391 2.883934 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411432 2.822548 14 C 3.954065 4.140959 6.358525 2.807209 4.993334 15 C 1.743272 4.157596 7.805694 2.977138 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282638 17 C 6.197008 3.606257 3.605016 2.741939 3.624524 18 C 2.533473 6.251727 9.921508 4.310580 5.664773 19 C 6.520912 2.334081 2.340032 4.850404 4.315313 20 C 7.351535 4.101266 2.349995 4.127286 4.583656 21 C 5.785896 3.399287 5.780863 4.212628 1.338865 22 C 1.710317 5.996440 10.105886 5.029176 5.791499 23 C 7.462298 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626059 11.066768 5.110339 6.666051 25 C 6.972028 4.996916 6.157733 4.057080 2.083992 26 C 4.692396 8.702017 12.365259 6.453776 7.744193 27 C 4.963133 8.060559 11.000171 4.866704 6.835968 28 C 6.063432 9.975095 13.459788 7.382096 8.796627 29 C 6.277313 9.418802 12.211730 6.037253 8.005634 30 C 6.748424 10.301438 13.394041 7.206572 8.917266 31 C 8.171208 11.689781 14.646549 8.435431 10.172211 32 H 2.788453 2.392097 6.060859 3.295995 4.032918 33 H 3.236855 3.872032 7.397232 2.524681 2.072516 34 H 3.184676 2.297471 6.429564 3.339570 2.055345 35 H 4.386798 4.974477 6.910335 2.510428 5.181398 36 H 4.820710 3.960289 5.425580 3.092552 5.111945 37 H 3.909478 4.667685 7.042288 3.831217 5.900321 38 H 5.131441 4.526939 6.302810 0.971615 2.522104 39 H 6.390502 4.478958 4.486537 2.329439 3.892291 40 H 6.938940 2.573578 2.603267 5.817683 4.983143 41 H 8.298886 5.180634 2.589078 4.749570 5.408197 42 H 5.648157 2.990744 5.848329 4.863891 2.123798 43 H 2.442509 6.799894 11.062930 6.058434 6.586797 44 H 7.925258 5.990199 6.566778 4.655631 3.121579 45 H 4.421377 8.664803 12.603431 6.928561 7.922114 46 H 4.892392 7.452217 10.082018 3.978174 6.234244 47 H 6.760356 10.823905 14.448640 8.405944 9.670279 48 H 7.097906 9.901184 12.328102 6.218808 8.363343 6 7 8 9 10 6 N 0.000000 7 N 5.203960 0.000000 8 N 7.028513 2.251491 0.000000 9 N 7.589587 10.927083 13.014430 0.000000 10 C 3.206157 2.955340 4.401932 10.344163 0.000000 11 C 2.479790 4.452508 5.824837 10.010166 1.553489 12 C 3.578286 2.420356 3.594053 10.432316 1.543457 13 C 4.636130 3.281046 4.147202 11.760336 1.526419 14 C 2.980707 5.377088 6.881293 10.012099 2.539390 15 C 1.295247 4.924602 6.456274 8.845377 2.526140 16 C 5.505321 4.074053 4.245512 12.877041 2.557949 17 C 5.434139 3.598495 4.517679 12.113576 2.540576 18 C 1.375802 6.064806 7.816800 6.845029 4.389795 19 C 6.826851 4.960211 4.705546 14.159883 3.846171 20 C 6.768930 4.565594 4.953578 13.457481 3.829727 21 C 6.083354 2.197314 1.321087 12.483901 3.520762 22 C 2.309349 6.452563 7.902795 7.752271 4.739250 23 C 7.345167 5.140503 5.021251 14.397338 4.310281 24 C 2.448499 6.838589 8.751000 5.378753 5.505866 25 C 6.509559 1.320303 1.352111 12.077424 4.057654 26 C 3.734543 7.966532 9.785647 4.820136 6.773419 27 C 2.820550 6.749199 8.844281 4.820511 5.594600 28 C 4.865297 8.865949 10.773585 3.501916 7.877825 29 C 4.202004 7.785745 9.923055 3.501749 6.886181 30 C 5.056048 8.788502 10.840458 2.586257 7.930810 31 C 6.448516 9.941928 12.019490 1.159565 9.250592 32 H 3.318610 4.916901 5.905591 10.905047 2.132824 33 H 3.018011 2.715247 4.196058 9.464842 2.150606 34 H 3.977847 3.295395 3.911183 11.034105 2.194111 35 H 2.727892 5.317447 7.084582 9.207602 2.809715 36 H 4.013343 5.451995 6.765712 10.959738 2.750784 37 H 3.219165 6.383883 7.831066 10.051000 3.485418 38 H 3.790123 2.022814 4.123742 9.716775 1.926986 39 H 5.191696 3.547340 4.890979 11.394919 2.708207 40 H 7.568737 5.763578 5.187616 15.010927 4.704396 41 H 7.498578 5.172826 5.592575 13.845871 4.699421 42 H 6.386850 3.221634 2.148615 13.041085 3.915772 43 H 3.348707 7.281846 8.626944 7.722482 5.747005 44 H 7.239611 2.096557 2.144263 12.325282 4.891236 45 H 4.094910 8.304076 9.957319 5.620079 7.044856 46 H 2.438928 6.065661 8.218534 5.636988 4.838907 47 H 5.828512 9.780616 11.619438 3.483766 8.844220 48 H 4.828559 7.985389 10.187830 3.483556 7.229850 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876371 3.848211 2.482216 0.000000 16 C 3.166332 3.065130 1.390048 3.838907 4.483979 17 C 3.538417 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816288 20 C 4.712473 4.803965 2.431742 4.633043 6.126275 21 C 4.793235 2.523257 3.432134 5.994416 5.376860 22 C 3.901948 4.473669 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544283 6.993923 5.289852 3.574053 25 C 5.581895 3.464024 3.998321 6.491615 6.157094 26 C 6.148101 6.641907 8.275839 6.581897 4.716049 27 C 5.193693 5.855546 7.017867 5.293051 4.109099 28 C 7.334744 7.787291 9.377828 7.640360 5.960096 29 C 6.552063 7.126062 8.283802 6.557407 5.490807 30 C 7.512328 8.003241 9.385714 7.633645 6.287952 31 C 8.884029 9.332762 10.683544 8.931514 7.696380 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893255 4.193748 3.015117 35 H 2.153199 4.161218 3.517203 1.086993 2.720286 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217846 2.427975 2.676911 3.756161 3.736623 39 H 3.718253 3.897206 2.125164 3.560894 4.885709 40 H 5.153939 5.039864 3.415770 5.640873 6.466006 41 H 5.587629 5.716928 3.413997 5.323684 6.974751 42 H 4.944643 2.859099 3.758261 6.230441 5.516782 43 H 4.933407 5.329754 7.130527 5.814569 3.485204 44 H 6.436098 4.443669 4.779951 7.212143 7.011176 45 H 6.334656 6.773621 8.533643 6.910554 4.843372 46 H 4.539810 5.300001 6.186320 4.506432 3.702073 47 H 8.272116 8.666208 10.353241 8.623420 6.853540 48 H 7.012048 7.590616 8.540728 6.864696 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743588 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410755 4.182206 6.836636 4.138269 4.804055 22 C 6.631723 7.218611 1.368576 7.985683 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715250 1.466499 9.231323 9.083544 25 C 4.525752 4.135579 7.347432 5.119586 4.766198 26 C 9.090094 9.062550 2.502870 10.451015 10.430050 27 C 8.091897 7.500336 2.474430 9.379248 8.864564 28 C 10.282361 10.051920 3.768526 11.633219 11.429333 29 C 9.407758 8.663032 3.750569 10.676555 10.014254 30 C 10.429473 9.877702 4.258803 11.740396 11.245483 31 C 11.772350 11.092335 5.685475 13.067223 12.447944 32 H 2.762487 3.830827 4.305384 3.980708 4.797051 33 H 4.117812 4.453456 3.631033 5.440121 5.704009 34 H 2.948166 4.200766 4.651194 4.234479 5.202719 35 H 4.557804 3.782429 4.045014 5.573035 4.940563 36 H 3.381292 2.936643 5.318384 4.156240 3.786665 37 H 4.560106 4.568726 4.300795 5.513607 5.517179 38 H 3.949309 2.842515 4.895519 4.994762 4.151076 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353257 4.695431 7.065890 4.017481 5.210508 43 H 7.544069 8.250244 2.210291 8.889711 9.512422 44 H 5.393288 4.648541 8.085357 5.858487 5.160743 45 H 9.206270 9.448605 2.733143 10.574182 10.794246 46 H 7.338361 6.552785 2.660254 8.577080 7.901341 47 H 11.206768 11.074431 4.640916 12.568373 12.452176 48 H 9.750370 8.750808 4.615148 10.960741 10.063768 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761434 8.801034 0.000000 24 C 7.896417 2.531834 9.738137 0.000000 25 C 2.087146 7.657188 5.202292 8.122615 0.000000 26 C 8.912038 3.017879 11.033327 1.399100 9.211195 27 C 8.141555 3.764935 9.692204 1.398722 8.032014 28 C 9.995375 4.397608 12.129749 2.417551 10.092095 29 C 9.312552 4.943826 10.918389 2.418300 9.024127 30 C 10.181147 5.202204 12.082119 2.792497 10.010510 31 C 11.436422 6.605427 13.347036 4.219189 11.123834 32 H 4.767349 4.221319 4.829451 5.677519 5.908325 33 H 3.238324 3.780971 6.088320 4.662069 3.880036 34 H 2.642337 4.406317 5.187478 5.937531 4.126718 35 H 6.316089 4.846451 5.701640 4.826102 6.494154 36 H 5.972460 5.788612 4.296701 6.344171 6.424792 37 H 6.863818 4.692751 5.909590 5.329494 7.510076 38 H 3.744417 5.590417 5.040343 5.599567 3.221467 39 H 4.668054 7.182953 3.362987 7.318944 4.213299 40 H 4.589977 8.502924 2.156410 9.959660 5.817700 41 H 5.635139 9.353992 2.137023 9.740793 5.274009 42 H 1.077115 6.822370 4.895883 8.238501 3.143558 43 H 7.510344 1.076282 9.768393 2.937898 8.441029 44 H 3.128021 8.504402 5.727344 8.732624 1.077061 45 H 9.000510 2.719316 11.276708 2.156614 9.517893 46 H 7.565283 4.027256 8.792150 2.139464 7.353799 47 H 10.826326 5.055483 13.115512 3.397027 10.980765 48 H 9.686368 5.882193 11.069614 3.398077 9.185589 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702874 5.016099 6.812676 6.247305 7.051882 34 H 6.926189 6.456211 8.163868 7.768214 8.539994 35 H 6.178245 4.575586 7.103732 5.757274 6.927354 36 H 7.654003 6.268844 8.694869 7.498351 8.630574 37 H 6.517125 5.458888 7.590494 6.699513 7.673549 38 H 6.893215 5.304910 7.759293 6.383276 7.540522 39 H 8.694842 6.926447 9.576410 7.997119 9.269968 40 H 11.122610 10.213024 12.353199 11.537627 12.547796 41 H 11.112817 9.388770 12.037314 10.458738 11.743651 42 H 9.189155 8.637648 10.351371 9.863729 10.662792 43 H 2.908287 4.307749 4.241276 5.305490 5.281415 44 H 9.824008 8.502580 10.603578 9.387024 10.406314 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370148 3.318767 0.000000 34 H 9.909986 2.561311 1.772637 0.000000 35 H 8.162802 3.051400 4.246007 4.686547 0.000000 36 H 9.899758 2.502486 4.719848 4.512907 1.770738 37 H 8.970875 2.478189 4.894801 4.821659 1.768292 38 H 8.713381 4.021779 2.544918 3.482241 3.454397 39 H 10.416470 4.278500 4.487969 4.651809 3.448746 40 H 13.901062 4.516154 6.118427 4.701619 6.456062 41 H 12.881624 5.766063 6.551628 6.204165 5.486912 42 H 11.964045 4.685920 3.630338 2.540555 6.708124 43 H 6.614329 5.154682 4.596256 5.166208 5.904583 44 H 11.432385 6.842597 4.767220 5.174695 7.102935 45 H 4.570285 6.834527 5.858962 6.894092 6.664583 46 H 4.584599 5.546138 4.578435 5.999221 3.685707 47 H 2.667719 8.937573 7.673765 8.976732 8.131244 48 H 2.667347 8.015246 6.766865 8.330733 5.952899 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935354 4.792708 0.000000 39 H 3.061709 4.609047 2.381089 0.000000 40 H 4.977727 6.181754 5.966493 4.938706 0.000000 41 H 4.436613 6.201641 4.705819 2.493312 4.286128 42 H 6.206941 6.988940 4.556932 5.337540 4.233839 43 H 6.830306 5.665776 6.565501 8.234412 9.341152 44 H 7.102115 8.264600 3.738350 4.569095 6.585330 45 H 7.989551 6.769664 7.381944 9.192495 11.158731 46 H 5.410859 4.803136 4.449780 5.924778 9.460706 47 H 9.690134 8.521494 8.766984 10.624900 13.251727 48 H 7.718253 7.075697 6.508784 7.981349 11.877503 41 42 43 44 45 41 H 0.000000 42 H 6.127815 0.000000 43 H 10.392870 7.468866 0.000000 44 H 5.468291 4.156283 9.291922 0.000000 45 H 11.550383 9.158354 2.244352 10.207815 0.000000 46 H 8.378448 8.120565 4.776502 7.797000 4.282069 47 H 13.082079 11.137496 4.688856 11.499831 2.448299 48 H 10.402244 10.322566 6.323705 9.440475 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900751 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064411461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666249353 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 869. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 869. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3405 3115. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000634 -0.000003252 -0.000002060 2 9 0.000000421 -0.000003339 -0.000000843 3 9 0.000000101 0.000000007 -0.000000530 4 8 -0.000000151 0.000001398 0.000000588 5 7 -0.000000570 -0.000001927 0.000002763 6 7 0.000000372 0.000000098 -0.000001400 7 7 -0.000000846 -0.000000150 0.000004110 8 7 -0.000000945 -0.000002069 0.000004886 9 7 -0.000000391 0.000004831 0.000000360 10 6 0.000000027 -0.000000280 0.000000028 11 6 0.000000423 -0.000000611 -0.000001843 12 6 -0.000000164 -0.000001738 0.000001373 13 6 0.000000003 -0.000000227 -0.000000091 14 6 0.000000586 0.000000972 -0.000003067 15 6 0.000000387 -0.000001036 -0.000001690 16 6 0.000000249 -0.000001736 -0.000000548 17 6 -0.000000140 0.000001386 0.000000122 18 6 0.000000343 -0.000000621 -0.000001291 19 6 0.000000266 -0.000001694 -0.000000699 20 6 -0.000000098 0.000001496 0.000000019 21 6 -0.000000385 -0.000002800 0.000003775 22 6 0.000000573 -0.000002497 -0.000001696 23 6 0.000000104 -0.000000055 -0.000000390 24 6 0.000000154 0.000000493 -0.000000984 25 6 -0.000001218 -0.000000543 0.000005233 26 6 0.000000269 -0.000000210 -0.000001040 27 6 -0.000000040 0.000002367 -0.000000596 28 6 0.000000097 0.000000887 -0.000000656 29 6 -0.000000226 0.000003461 -0.000000236 30 6 -0.000000119 0.000002730 -0.000000241 31 6 -0.000000275 0.000003897 0.000000085 32 1 0.000000604 -0.000001799 -0.000002374 33 1 -0.000000264 -0.000001627 0.000001675 34 1 0.000000016 -0.000003182 0.000000781 35 1 0.000000430 0.000002218 -0.000002613 36 1 0.000000606 0.000001333 -0.000003183 37 1 0.000000912 0.000000724 -0.000004428 38 1 -0.000000542 0.000001409 0.000001893 39 1 -0.000000282 0.000002601 0.000000481 40 1 0.000000419 -0.000002916 -0.000001005 41 1 -0.000000243 0.000002759 0.000000234 42 1 -0.000000432 -0.000004243 0.000003114 43 1 0.000000607 -0.000003412 -0.000001703 44 1 -0.000001368 0.000000403 0.000006229 45 1 0.000000389 -0.000001624 -0.000001332 46 1 -0.000000069 0.000002880 -0.000000547 47 1 0.000000121 0.000000350 -0.000000729 48 1 -0.000000347 0.000004890 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000032 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 115 DE= 3.14D-11 DEPred=-1.34D-11 R=-2.34D+00 Trust test=-2.34D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00131 0.00269 0.00350 0.00361 0.00630 Eigenvalues --- 0.00845 0.00996 0.01309 0.01515 0.01599 Eigenvalues --- 0.01767 0.01875 0.01962 0.02123 0.02127 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02244 0.02247 0.02257 0.02286 0.02306 Eigenvalues --- 0.02316 0.02319 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03176 0.03275 0.04075 Eigenvalues --- 0.04942 0.05179 0.05217 0.05516 0.05666 Eigenvalues --- 0.05685 0.05750 0.06026 0.06558 0.06658 Eigenvalues --- 0.07537 0.08297 0.08453 0.09338 0.12433 Eigenvalues --- 0.14769 0.15159 0.15508 0.15931 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16035 0.16082 0.16099 0.16573 0.17297 Eigenvalues --- 0.18143 0.20085 0.20653 0.21897 0.22185 Eigenvalues --- 0.22633 0.22795 0.23094 0.24007 0.24090 Eigenvalues --- 0.24252 0.24638 0.24784 0.24984 0.25059 Eigenvalues --- 0.25238 0.25877 0.26745 0.27040 0.27958 Eigenvalues --- 0.28752 0.29506 0.29965 0.30661 0.32600 Eigenvalues --- 0.33221 0.33542 0.34118 0.34737 0.34980 Eigenvalues --- 0.35024 0.35060 0.35355 0.35499 0.35818 Eigenvalues --- 0.35935 0.35946 0.35979 0.36039 0.36070 Eigenvalues --- 0.36152 0.36358 0.36505 0.36595 0.36782 Eigenvalues --- 0.37397 0.41589 0.42438 0.42730 0.43130 Eigenvalues --- 0.43572 0.44854 0.45690 0.46461 0.47023 Eigenvalues --- 0.47226 0.47540 0.48077 0.48221 0.48441 Eigenvalues --- 0.48725 0.49732 0.50497 0.51105 0.52988 Eigenvalues --- 0.53557 0.53839 0.55997 0.57026 0.61912 Eigenvalues --- 0.65451 0.66214 1.28521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.05315320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.31092854D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004048 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30988 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 -0.00000 0.00000 0.00000 0.00000 3.13146 D13 1.97095 0.00000 0.00000 0.00001 0.00001 1.97096 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16933 0.00000 0.00000 0.00001 0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00001 -0.00001 -3.01607 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93771 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84481 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96123 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00006 0.00006 -3.07001 D90 0.07123 0.00000 0.00000 0.00006 0.00006 0.07129 D91 0.07352 0.00000 0.00000 0.00006 0.00006 0.07358 D92 -3.06837 0.00000 0.00000 0.00006 0.00006 -3.06831 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.440568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564436 2.599783 2 9 0 -3.557543 -0.955187 1.729972 3 9 0 -6.923253 -0.957185 -1.512641 4 8 0 -0.782794 0.323007 -1.210288 5 7 0 -2.190471 1.985944 0.815530 6 7 0 1.565187 -1.041343 0.233712 7 7 0 -1.982633 2.729247 -0.292332 8 7 0 -3.806286 3.454642 0.810982 9 7 0 8.666994 0.761057 -1.745554 10 6 0 -1.503976 -0.181573 -0.113330 11 6 0 -0.863020 -1.542985 0.272756 12 6 0 -1.380915 0.814007 1.059672 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470722 -0.935629 15 6 0 0.493435 -1.360967 0.887051 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407206 -0.213353 -1.795956 18 6 0 2.658348 -0.932585 1.061963 19 6 0 -5.260547 -0.969033 0.133876 20 6 0 -4.733949 -0.399458 -2.159452 21 6 0 -3.286270 2.421633 1.449532 22 6 0 2.399022 -1.179765 2.382816 23 6 0 -5.637143 -0.774505 -1.182856 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976675 3.597027 -0.247164 26 6 0 5.120967 -0.528747 1.253746 27 6 0 4.036971 -0.265410 -0.881507 28 6 0 6.333026 -0.185327 0.687626 29 6 0 5.244333 0.078632 -1.459324 30 6 0 6.401068 0.120854 -0.675769 31 6 0 7.651080 0.474209 -1.265734 32 1 0 -1.516355 -1.984670 1.025803 33 1 0 -0.338584 1.115785 1.145172 34 1 0 -1.705198 0.377046 1.998915 35 1 0 -0.101487 -2.047697 -1.677013 36 1 0 -1.756172 -2.607094 -1.386148 37 1 0 -0.393837 -3.444394 -0.632684 38 1 0 -1.026778 1.259130 -1.300735 39 1 0 -2.679451 0.074508 -2.539659 40 1 0 -5.971760 -1.258704 0.891677 41 1 0 -5.066919 -0.258379 -3.176678 42 1 0 -3.653708 1.967995 2.354728 43 1 0 3.073734 -1.158490 3.221085 44 1 0 -3.098678 4.356355 -1.001217 45 1 0 5.086049 -0.768908 2.306770 46 1 0 3.137213 -0.299655 -1.477138 47 1 0 7.227850 -0.154863 1.291974 48 1 0 5.298181 0.315285 -2.512067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518679 4.240063 6.279773 0.000000 5 N 4.941233 3.369769 6.040002 2.975038 0.000000 6 N 2.557699 5.337469 8.666629 3.075646 4.858801 7 N 5.852294 4.488330 6.284000 2.841170 1.350205 8 N 7.008617 4.511430 5.880385 4.799393 2.183564 9 N 9.328493 12.824355 15.686377 9.475067 11.222480 10 C 3.786671 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344859 2.384907 3.809208 12 C 3.543405 2.883931 6.361716 2.398238 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822549 14 C 3.954060 4.140963 6.358525 2.807209 4.993334 15 C 1.743272 4.157595 7.805692 2.977140 4.290720 16 C 5.210164 1.351983 3.580555 3.719848 3.282635 17 C 6.197013 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921506 4.310579 5.664767 19 C 6.520915 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785909 3.399286 5.780876 4.212632 1.338865 22 C 1.710317 5.996441 10.105887 5.029182 5.791507 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066764 5.110332 6.666035 25 C 6.972044 4.996911 6.157740 4.057083 2.083992 26 C 4.692397 8.702021 12.365262 6.453785 7.744212 27 C 4.963130 8.060537 11.000155 4.866669 6.835902 28 C 6.063433 9.975095 13.459788 7.382098 8.796635 29 C 6.277311 9.418779 12.211712 6.037218 8.005567 30 C 6.748423 10.301426 13.394031 7.206556 8.917234 31 C 8.171207 11.689767 14.646537 8.435412 10.172174 32 H 2.788453 2.392099 6.060856 3.295995 4.032917 33 H 3.236872 3.872029 7.397232 2.524680 2.072516 34 H 3.184689 2.297468 6.429565 3.339570 2.055345 35 H 4.386794 4.974479 6.910335 2.510428 5.181397 36 H 4.820705 3.960295 5.425581 3.092553 5.111947 37 H 3.909467 4.667690 7.042288 3.831217 5.900321 38 H 5.131454 4.526936 6.302807 0.971615 2.522105 39 H 6.390507 4.478958 4.486537 2.329440 3.892297 40 H 6.938942 2.573578 2.603267 5.817682 4.983140 41 H 8.298888 5.180633 2.589078 4.749571 5.408203 42 H 5.648168 2.990746 5.848346 4.863895 2.123798 43 H 2.442509 6.799896 11.062931 6.058441 6.586806 44 H 7.925274 5.990194 6.566783 4.655633 3.121579 45 H 4.421379 8.664818 12.603440 6.928585 7.922168 46 H 4.892388 7.452183 10.081994 3.978112 6.234141 47 H 6.760358 10.823911 14.448644 8.405956 9.670306 48 H 7.097904 9.901153 12.328077 6.218757 8.363247 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028503 2.251491 0.000000 9 N 7.589586 10.927039 13.014377 0.000000 10 C 3.206151 2.955339 4.401937 10.344146 0.000000 11 C 2.479790 4.452507 5.824841 10.010163 1.553489 12 C 3.578275 2.420356 3.594054 10.432286 1.543457 13 C 4.636125 3.281045 4.147211 11.760320 1.526419 14 C 2.980711 5.377088 6.881299 10.012107 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505317 4.074048 4.245517 12.877026 2.557949 17 C 5.434135 3.598498 4.517696 12.113560 2.540576 18 C 1.375802 6.064803 7.816793 6.845028 4.389792 19 C 6.826847 4.960207 4.705555 14.159869 3.846171 20 C 6.768926 4.565596 4.953597 13.457466 3.829727 21 C 6.083343 2.197314 1.321087 12.483854 3.520766 22 C 2.309349 6.452573 7.902800 7.752271 4.739254 23 C 7.345164 5.140501 5.021266 14.397324 4.310281 24 C 2.448498 6.838574 8.750980 5.378753 5.505858 25 C 6.509549 1.320303 1.352110 12.077373 4.057656 26 C 3.734541 7.966556 9.785667 4.820136 6.773426 27 C 2.820550 6.749128 8.844206 4.820511 5.594570 28 C 4.865295 8.865960 10.773590 3.501916 7.877827 29 C 4.202003 7.785671 9.922975 3.501749 6.886151 30 C 5.056046 8.788468 10.840417 2.586257 7.930796 31 C 6.448514 9.941888 12.019442 1.159565 9.250575 32 H 3.318611 4.916900 5.905594 10.905047 2.132823 33 H 3.017998 2.715248 4.196056 9.464807 2.150606 34 H 3.977837 3.295395 3.911183 11.034078 2.194112 35 H 2.727896 5.317447 7.084588 9.207609 2.809714 36 H 4.013346 5.451995 6.765722 10.959746 2.750785 37 H 3.219172 6.383883 7.831072 10.051018 3.485418 38 H 3.790117 2.022814 4.123746 9.716747 1.926986 39 H 5.191692 3.547347 4.890997 11.394902 2.708208 40 H 7.568734 5.763572 5.187621 15.010914 4.704396 41 H 7.498574 5.172830 5.592598 13.845856 4.699421 42 H 6.386838 3.221634 2.148615 13.041040 3.915776 43 H 3.348707 7.281857 8.626949 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325228 4.891238 45 H 4.094906 8.304137 9.957378 5.620079 7.044876 46 H 2.438929 6.065545 8.218420 5.636988 4.838859 47 H 5.828509 9.780650 11.619468 3.483766 8.844229 48 H 4.828559 7.985279 10.187715 3.483556 7.229809 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483978 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400709 5.861057 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850102 5.816288 20 C 4.712471 4.803967 2.431742 4.633041 6.126274 21 C 4.793238 2.523258 3.432143 5.994422 5.376859 22 C 3.901949 4.473675 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155921 6.497111 24 C 4.919832 5.544269 6.993917 5.289855 3.574053 25 C 5.581897 3.464025 3.998325 6.491618 6.157094 26 C 6.148099 6.641921 8.275845 6.581886 4.716047 27 C 5.193692 5.855494 7.017843 5.293074 4.109098 28 C 7.334742 7.787296 9.377829 7.640353 5.960094 29 C 6.552061 7.126011 8.283777 6.557429 5.490806 30 C 7.512326 8.003216 9.385701 7.633652 6.287951 31 C 8.884027 9.332734 10.683529 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715770 1.085482 2.893255 4.193748 3.015115 35 H 2.153199 4.161217 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718250 3.897209 2.125164 3.560889 4.885708 40 H 5.153940 5.039862 3.415770 5.640877 6.466005 41 H 5.587626 5.716931 3.413997 5.323680 6.974749 42 H 4.944646 2.859099 3.758271 6.230447 5.516780 43 H 4.933408 5.329760 7.130530 5.814566 3.485205 44 H 6.436099 4.443670 4.779954 7.212146 7.011177 45 H 6.334653 6.773662 8.533659 6.910529 4.843370 46 H 4.539809 5.299918 6.186281 4.506474 3.702072 47 H 8.272114 8.666228 10.353248 8.623405 6.853539 48 H 7.012047 7.590544 8.540693 6.864729 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410761 4.182221 6.836627 4.138277 4.804071 22 C 6.631724 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715244 1.466499 9.231317 9.083539 25 C 4.525752 4.135590 7.347427 5.119587 4.766209 26 C 9.090098 9.062555 2.502870 10.451019 10.430053 27 C 8.091876 7.500314 2.474429 9.379229 8.864544 28 C 10.282361 10.051920 3.768525 11.633219 11.429333 29 C 9.407735 8.663008 3.750569 10.676535 10.014233 30 C 10.429461 9.877690 4.258802 11.740385 11.245472 31 C 11.772336 11.092321 5.685474 13.067210 12.447930 32 H 2.762486 3.830824 4.305385 3.980707 4.797047 33 H 4.117811 4.453458 3.631026 5.440120 5.704010 34 H 2.948165 4.200768 4.651187 4.234479 5.202721 35 H 4.557805 3.782426 4.045016 5.573037 4.940561 36 H 3.381296 2.936640 5.318385 4.156244 3.786662 37 H 4.560109 4.568723 4.300796 5.513610 5.517176 38 H 3.949306 2.842515 4.895520 4.994760 4.151075 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353266 4.695447 7.065880 4.017493 5.210525 43 H 7.544071 8.250247 2.210291 8.889713 9.512424 44 H 5.393287 4.648551 8.085354 5.858487 5.160753 45 H 9.206284 9.448618 2.733142 10.574194 10.794257 46 H 7.338328 6.552750 2.660253 8.577052 7.901311 47 H 11.206775 11.074437 4.640916 12.568378 12.452181 48 H 9.750339 8.750773 4.615147 10.960713 10.063738 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761447 8.801035 0.000000 24 C 7.896397 2.531834 9.738132 0.000000 25 C 2.087146 7.657196 5.202298 8.122598 0.000000 26 C 8.912054 3.017881 11.033330 1.399100 9.211218 27 C 8.141486 3.764933 9.692186 1.398722 8.031938 28 C 9.995379 4.397609 12.129748 2.417550 10.092104 29 C 9.312480 4.943824 10.918370 2.418300 9.024046 30 C 10.181110 5.202204 12.082108 2.792497 10.010471 31 C 11.436379 6.605427 13.347024 4.219188 11.123788 32 H 4.767352 4.221319 4.829448 5.677519 5.908326 33 H 3.238321 3.780979 6.088320 4.662052 3.880036 34 H 2.642337 4.406321 5.187479 5.937518 4.126718 35 H 6.316093 4.846448 5.701640 4.826105 6.494157 36 H 5.972468 5.788610 4.296702 6.344174 6.424798 37 H 6.863823 4.692744 5.909591 5.329501 7.510079 38 H 3.744421 5.590426 5.040341 5.599559 3.221470 39 H 4.668069 7.182956 3.362987 7.318938 4.213313 40 H 4.589982 8.502924 2.156410 9.959655 5.817698 41 H 5.635157 9.353994 2.137023 9.740788 5.274023 42 H 1.077115 6.822370 4.895899 8.238481 3.143558 43 H 7.510348 1.076282 9.768394 2.937898 8.441039 44 H 3.128021 8.504411 5.727349 8.732607 1.077061 45 H 9.000563 2.719320 11.276718 2.156613 9.517956 46 H 7.565180 4.027253 8.792123 2.139464 7.353679 47 H 10.826351 5.055486 13.115517 3.397027 10.980799 48 H 9.686267 5.882191 11.069587 3.398077 9.185469 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702892 5.016035 6.812682 6.247243 7.051853 34 H 6.926201 6.456166 8.163871 7.768168 8.539971 35 H 6.178234 4.575610 7.103724 5.757295 6.927360 36 H 7.653993 6.268864 8.694862 7.498370 8.630580 37 H 6.517106 5.458930 7.590483 6.699553 7.673564 38 H 6.893232 5.304859 7.759301 6.383225 7.540500 39 H 8.694847 6.926424 9.576410 7.997093 9.269955 40 H 11.122613 10.213006 12.353199 11.537608 12.547786 41 H 11.112820 9.388752 12.037314 10.458718 11.743640 42 H 9.189168 8.637584 10.351372 9.863662 10.662756 43 H 2.908291 4.307746 4.241279 5.305487 5.281415 44 H 9.824034 8.502501 10.603589 9.386938 10.406274 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370115 3.318767 0.000000 34 H 9.909960 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686546 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478190 4.894800 4.821658 1.768292 38 H 8.713355 4.021779 2.544920 3.482242 3.454396 39 H 10.416455 4.278496 4.487972 4.651811 3.448741 40 H 13.901049 4.516154 6.118425 4.701617 6.456065 41 H 12.881610 5.766058 6.551630 6.204167 5.486909 42 H 11.964004 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154683 4.596266 5.166213 5.904581 44 H 11.432337 6.842598 4.767221 5.174695 7.102938 45 H 4.570285 6.834522 5.859012 6.894129 6.664559 46 H 4.584599 5.546142 4.578335 5.999151 3.685753 47 H 2.667719 8.937570 7.673788 8.976750 8.131229 48 H 2.667347 8.015249 6.766780 8.330671 5.952932 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061703 4.609042 2.381090 0.000000 40 H 4.977732 6.181759 5.966490 4.938706 0.000000 41 H 4.436609 6.201636 4.705819 2.493313 4.286128 42 H 6.206951 6.988945 4.556935 5.337555 4.233848 43 H 6.830304 5.665769 6.565511 8.234415 9.341153 44 H 7.102120 8.264603 3.738352 4.569109 6.585327 45 H 7.989528 6.769620 7.381984 9.192509 11.158742 46 H 5.410894 4.803208 4.449692 5.924740 9.460679 47 H 9.690120 8.521469 8.767006 10.624907 13.251732 48 H 7.718283 7.075757 6.508707 7.981312 11.877477 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392872 7.468866 0.000000 44 H 5.468306 4.156283 9.291933 0.000000 45 H 11.550393 9.158401 2.244361 10.207882 0.000000 46 H 8.378420 8.120471 4.776497 7.796875 4.282069 47 H 13.082083 11.137517 4.688861 11.499869 2.448300 48 H 10.402215 10.322473 6.323702 9.440346 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068321640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670159624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.69D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3328 2777. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000616 -0.000003313 -0.000002058 2 9 0.000000374 -0.000003334 -0.000000854 3 9 0.000000151 0.000000013 -0.000000499 4 8 -0.000000225 0.000001348 0.000000625 5 7 -0.000000605 -0.000001660 0.000003036 6 7 0.000000262 0.000000150 -0.000001379 7 7 -0.000000714 -0.000000179 0.000003827 8 7 -0.000000951 -0.000002349 0.000005212 9 7 -0.000000414 0.000004807 0.000000365 10 6 0.000000062 -0.000000309 0.000000018 11 6 0.000000420 -0.000000565 -0.000001813 12 6 -0.000000158 -0.000001808 0.000001360 13 6 0.000000011 -0.000000202 -0.000000197 14 6 0.000000624 0.000000977 -0.000003156 15 6 0.000000528 -0.000000976 -0.000001700 16 6 0.000000163 -0.000001769 -0.000000464 17 6 -0.000000103 0.000001409 0.000000182 18 6 0.000000200 -0.000000729 -0.000001440 19 6 0.000000368 -0.000001697 -0.000000630 20 6 -0.000000144 0.000001488 0.000000035 21 6 -0.000000665 -0.000002884 0.000003682 22 6 0.000000535 -0.000002441 -0.000001541 23 6 0.000000037 -0.000000050 -0.000000506 24 6 0.000000293 0.000000502 -0.000000957 25 6 -0.000001094 -0.000000533 0.000005191 26 6 0.000000248 -0.000000180 -0.000001003 27 6 -0.000000019 0.000002341 -0.000000716 28 6 0.000000040 0.000000903 -0.000000629 29 6 -0.000000163 0.000003430 -0.000000184 30 6 -0.000000107 0.000002770 -0.000000400 31 6 -0.000000331 0.000003891 0.000000127 32 1 0.000000652 -0.000001823 -0.000002374 33 1 -0.000000243 -0.000001626 0.000001666 34 1 0.000000040 -0.000003168 0.000000735 35 1 0.000000400 0.000002191 -0.000002571 36 1 0.000000617 0.000001340 -0.000003172 37 1 0.000000899 0.000000736 -0.000004422 38 1 -0.000000534 0.000001438 0.000001912 39 1 -0.000000264 0.000002614 0.000000478 40 1 0.000000401 -0.000002925 -0.000001016 41 1 -0.000000243 0.000002767 0.000000234 42 1 -0.000000361 -0.000004146 0.000003019 43 1 0.000000610 -0.000003396 -0.000001680 44 1 -0.000001365 0.000000451 0.000006177 45 1 0.000000404 -0.000001593 -0.000001360 46 1 -0.000000062 0.000002855 -0.000000529 47 1 0.000000152 0.000000373 -0.000000704 48 1 -0.000000346 0.000004857 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006177 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000036 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 116 DE= -3.14D-11 DEPred=-1.44D-11 R= 2.18D+00 Trust test= 2.18D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00142 0.00245 0.00332 0.00379 0.00629 Eigenvalues --- 0.00846 0.00996 0.01312 0.01513 0.01600 Eigenvalues --- 0.01761 0.01875 0.01962 0.02123 0.02127 Eigenvalues --- 0.02181 0.02189 0.02210 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02319 0.02321 0.02335 0.02510 Eigenvalues --- 0.02546 0.02659 0.03179 0.03273 0.04081 Eigenvalues --- 0.04948 0.05188 0.05221 0.05507 0.05669 Eigenvalues --- 0.05676 0.05750 0.06026 0.06585 0.06679 Eigenvalues --- 0.07535 0.08302 0.08469 0.09354 0.12427 Eigenvalues --- 0.14863 0.15169 0.15510 0.15946 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16019 Eigenvalues --- 0.16037 0.16083 0.16098 0.16556 0.17298 Eigenvalues --- 0.18181 0.20113 0.20674 0.21907 0.22203 Eigenvalues --- 0.22663 0.22864 0.23110 0.24069 0.24131 Eigenvalues --- 0.24255 0.24676 0.24787 0.24980 0.25065 Eigenvalues --- 0.25235 0.25881 0.26821 0.27062 0.28001 Eigenvalues --- 0.28758 0.29517 0.29978 0.30658 0.32659 Eigenvalues --- 0.33243 0.33533 0.34102 0.34742 0.34981 Eigenvalues --- 0.35026 0.35060 0.35351 0.35499 0.35826 Eigenvalues --- 0.35935 0.35947 0.35981 0.36040 0.36069 Eigenvalues --- 0.36153 0.36375 0.36510 0.36606 0.36776 Eigenvalues --- 0.37418 0.41611 0.42450 0.42742 0.43139 Eigenvalues --- 0.43572 0.44892 0.45755 0.46448 0.47028 Eigenvalues --- 0.47241 0.47539 0.48123 0.48237 0.48435 Eigenvalues --- 0.48758 0.49762 0.50497 0.51084 0.53063 Eigenvalues --- 0.53561 0.53843 0.56042 0.57027 0.61951 Eigenvalues --- 0.65455 0.66323 1.28580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.01783620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.42208145D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30988 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13146 0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 -0.00001 -0.00001 1.97095 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 0.00000 0.00000 -0.00001 -0.00001 -0.16933 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93771 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84481 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00002 -0.00002 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 0.00000 -0.00005 -0.00005 -3.07006 D90 0.07129 -0.00000 0.00000 -0.00006 -0.00006 0.07123 D91 0.07358 -0.00000 0.00000 -0.00006 -0.00006 0.07352 D92 -3.06831 -0.00000 0.00000 -0.00006 -0.00006 -3.06837 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.347597D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564421 2.599776 2 9 0 -3.557543 -0.955211 1.729964 3 9 0 -6.923252 -0.957184 -1.512650 4 8 0 -0.782797 0.323028 -1.210279 5 7 0 -2.190484 1.985941 0.815551 6 7 0 1.565191 -1.041339 0.233704 7 7 0 -1.982645 2.729256 -0.292302 8 7 0 -3.806313 3.454623 0.811005 9 7 0 8.667014 0.761011 -1.745558 10 6 0 -1.503979 -0.181565 -0.113327 11 6 0 -0.863017 -1.542977 0.272747 12 6 0 -1.380923 0.814006 1.059684 13 6 0 -2.968598 -0.394080 -0.487067 14 6 0 -0.774499 -2.470703 -0.935647 15 6 0 0.493438 -1.360960 0.887043 16 6 0 -3.929607 -0.773111 0.443004 17 6 0 -3.407208 -0.213331 -1.795954 18 6 0 2.658351 -0.932577 1.061957 19 6 0 -5.260546 -0.969046 0.133868 20 6 0 -4.733949 -0.399438 -2.159453 21 6 0 -3.286293 2.421613 1.449549 22 6 0 2.399022 -1.179750 2.382810 23 6 0 -5.637143 -0.774502 -1.182863 24 6 0 3.955755 -0.572924 0.480567 25 6 0 -2.976695 3.597027 -0.247133 26 6 0 5.120959 -0.528681 1.253757 27 6 0 4.036994 -0.265485 -0.881528 28 6 0 6.333022 -0.185273 0.687637 29 6 0 5.244360 0.078545 -1.459345 30 6 0 6.401081 0.120831 -0.675774 31 6 0 7.651097 0.474173 -1.265739 32 1 0 -1.516349 -1.984672 1.025791 33 1 0 -0.338594 1.115788 1.145189 34 1 0 -1.705205 0.377035 1.998923 35 1 0 -0.101482 -2.047669 -1.677027 36 1 0 -1.756166 -2.607074 -1.386166 37 1 0 -0.393827 -3.444377 -0.632710 38 1 0 -1.026782 1.259152 -1.300716 39 1 0 -2.679454 0.074543 -2.539652 40 1 0 -5.971758 -1.258730 0.891664 41 1 0 -5.066919 -0.258347 -3.176677 42 1 0 -3.653733 1.967964 2.354738 43 1 0 3.073733 -1.158476 3.221080 44 1 0 -3.098699 4.356361 -1.001179 45 1 0 5.086028 -0.768778 2.306795 46 1 0 3.137248 -0.299779 -1.477173 47 1 0 7.227835 -0.154757 1.291999 48 1 0 5.298221 0.315138 -2.512101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433317 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518669 4.240064 6.279773 0.000000 5 N 4.941218 3.369774 6.040000 2.975037 0.000000 6 N 2.557699 5.337474 8.666631 3.075652 4.858814 7 N 5.852278 4.488336 6.284002 2.841170 1.350205 8 N 7.008604 4.511431 5.880368 4.799388 2.183564 9 N 9.328494 12.824371 15.686390 9.475088 11.222522 10 C 3.786663 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344860 2.384906 3.809208 12 C 3.543391 2.883934 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411432 2.822548 14 C 3.954066 4.140959 6.358524 2.807209 4.993334 15 C 1.743272 4.157596 7.805694 2.977138 4.290722 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197008 3.606257 3.605016 2.741939 3.624524 18 C 2.533474 6.251727 9.921508 4.310580 5.664774 19 C 6.520912 2.334081 2.340032 4.850404 4.315313 20 C 7.351535 4.101266 2.349995 4.127286 4.583656 21 C 5.785896 3.399286 5.780862 4.212628 1.338865 22 C 1.710317 5.996441 10.105886 5.029176 5.791500 23 C 7.462298 3.583567 1.340227 4.976946 4.846974 24 C 3.971408 7.626060 11.066768 5.110339 6.666052 25 C 6.972028 4.996915 6.157733 4.057080 2.083992 26 C 4.692396 8.702017 12.365259 6.453776 7.744194 27 C 4.963133 8.060559 11.000170 4.866705 6.835970 28 C 6.063432 9.975096 13.459788 7.382096 8.796629 29 C 6.277313 9.418803 12.211730 6.037253 8.005637 30 C 6.748423 10.301439 13.394040 7.206572 8.917268 31 C 8.171208 11.689782 14.646549 8.435431 10.172214 32 H 2.788453 2.392097 6.060859 3.295995 4.032918 33 H 3.236855 3.872032 7.397232 2.524680 2.072516 34 H 3.184676 2.297471 6.429564 3.339570 2.055345 35 H 4.386798 4.974476 6.910334 2.510428 5.181398 36 H 4.820710 3.960289 5.425579 3.092553 5.111945 37 H 3.909479 4.667685 7.042287 3.831217 5.900321 38 H 5.131440 4.526939 6.302810 0.971615 2.522104 39 H 6.390502 4.478958 4.486537 2.329439 3.892291 40 H 6.938941 2.573578 2.603267 5.817683 4.983143 41 H 8.298886 5.180633 2.589078 4.749570 5.408197 42 H 5.648158 2.990743 5.848327 4.863890 2.123798 43 H 2.442509 6.799895 11.062930 6.058434 6.586798 44 H 7.925257 5.990199 6.566778 4.655631 3.121579 45 H 4.421377 8.664804 12.603430 6.928561 7.922115 46 H 4.892392 7.452218 10.082018 3.978175 6.234246 47 H 6.760356 10.823905 14.448640 8.405944 9.670280 48 H 7.097906 9.901185 12.328102 6.218809 8.363345 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028515 2.251491 0.000000 9 N 7.589587 10.927085 13.014433 0.000000 10 C 3.206158 2.955340 4.401932 10.344164 0.000000 11 C 2.479790 4.452508 5.824837 10.010166 1.553489 12 C 3.578287 2.420356 3.594053 10.432317 1.543457 13 C 4.636130 3.281047 4.147201 11.760337 1.526419 14 C 2.980707 5.377089 6.881292 10.012098 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505321 4.074053 4.245511 12.877042 2.557949 17 C 5.434139 3.598495 4.517678 12.113576 2.540576 18 C 1.375802 6.064807 7.816802 6.845029 4.389795 19 C 6.826851 4.960211 4.705546 14.159883 3.846171 20 C 6.768930 4.565595 4.953577 13.457481 3.829727 21 C 6.083356 2.197314 1.321087 12.483904 3.520761 22 C 2.309349 6.452563 7.902796 7.752271 4.739250 23 C 7.345167 5.140503 5.021250 14.397338 4.310281 24 C 2.448499 6.838590 8.751001 5.378753 5.505866 25 C 6.509560 1.320303 1.352111 12.077426 4.057653 26 C 3.734543 7.966533 9.785649 4.820136 6.773419 27 C 2.820550 6.749201 8.844283 4.820511 5.594601 28 C 4.865297 8.865950 10.773587 3.501916 7.877826 29 C 4.202004 7.785747 9.923058 3.501749 6.886181 30 C 5.056048 8.788503 10.840460 2.586257 7.930811 31 C 6.448516 9.941930 12.019493 1.159565 9.250592 32 H 3.318610 4.916901 5.905591 10.905047 2.132824 33 H 3.018013 2.715246 4.196058 9.464844 2.150606 34 H 3.977848 3.295395 3.911183 11.034107 2.194111 35 H 2.727891 5.317448 7.084582 9.207601 2.809715 36 H 4.013343 5.451995 6.765711 10.959738 2.750784 37 H 3.219164 6.383883 7.831065 10.050999 3.485418 38 H 3.790123 2.022814 4.123742 9.716775 1.926986 39 H 5.191696 3.547341 4.890978 11.394919 2.708208 40 H 7.568737 5.763578 5.187616 15.010928 4.704396 41 H 7.498577 5.172827 5.592574 13.845871 4.699421 42 H 6.386851 3.221634 2.148615 13.041088 3.915771 43 H 3.348707 7.281845 8.626945 7.722482 5.747005 44 H 7.239612 2.096558 2.144263 12.325285 4.891236 45 H 4.094910 8.304076 9.957321 5.620079 7.044856 46 H 2.438928 6.065663 8.218536 5.636988 4.838908 47 H 5.828512 9.780618 11.619441 3.483766 8.844220 48 H 4.828559 7.985391 10.187833 3.483556 7.229851 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054121 0.000000 15 C 1.500153 2.876371 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838906 4.483979 17 C 3.538417 3.649099 1.392205 3.573095 4.871403 18 C 3.659983 4.400715 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816288 20 C 4.712473 4.803965 2.431742 4.633043 6.126275 21 C 4.793235 2.523257 3.432133 5.994416 5.376861 22 C 3.901948 4.473669 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155920 6.497112 24 C 4.919833 5.544284 6.993923 5.289852 3.574053 25 C 5.581895 3.464024 3.998321 6.491615 6.157094 26 C 6.148101 6.641908 8.275840 6.581897 4.716049 27 C 5.193693 5.855548 7.017867 5.293050 4.109099 28 C 7.334744 7.787293 9.377828 7.640360 5.960096 29 C 6.552063 7.126064 8.283802 6.557407 5.490807 30 C 7.512328 8.003243 9.385714 7.633645 6.287952 31 C 8.884029 9.332763 10.683545 8.931513 7.696380 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625490 34 H 2.715771 1.085482 2.893255 4.193748 3.015118 35 H 2.153199 4.161219 3.517203 1.086993 2.720286 36 H 2.163796 4.222177 2.678752 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727181 38 H 3.217847 2.427975 2.676911 3.756161 3.736622 39 H 3.718253 3.897206 2.125164 3.560894 4.885709 40 H 5.153939 5.039864 3.415770 5.640872 6.466006 41 H 5.587629 5.716928 3.413997 5.323683 6.974751 42 H 4.944642 2.859099 3.758259 6.230440 5.516783 43 H 4.933407 5.329754 7.130527 5.814569 3.485204 44 H 6.436098 4.443669 4.779951 7.212143 7.011176 45 H 6.334656 6.773622 8.533643 6.910554 4.843372 46 H 4.539810 5.300003 6.186320 4.506431 3.702073 47 H 8.272116 8.666209 10.353241 8.623419 6.853540 48 H 7.012048 7.590618 8.540729 6.864695 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743588 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410754 4.182205 6.836637 4.138268 4.804054 22 C 6.631723 7.218611 1.368576 7.985683 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887992 7.715250 1.466499 9.231323 9.083544 25 C 4.525752 4.135579 7.347433 5.119586 4.766198 26 C 9.090094 9.062550 2.502870 10.451016 10.430049 27 C 8.091897 7.500336 2.474430 9.379248 8.864563 28 C 10.282361 10.051920 3.768526 11.633219 11.429333 29 C 9.407758 8.663032 3.750569 10.676555 10.014253 30 C 10.429473 9.877702 4.258803 11.740396 11.245483 31 C 11.772350 11.092335 5.685475 13.067223 12.447944 32 H 2.762487 3.830828 4.305384 3.980708 4.797051 33 H 4.117812 4.453456 3.631034 5.440121 5.704009 34 H 2.948166 4.200766 4.651195 4.234479 5.202720 35 H 4.557803 3.782428 4.045014 5.573034 4.940562 36 H 3.381291 2.936643 5.318384 4.156239 3.786664 37 H 4.560105 4.568726 4.300794 5.513607 5.517178 38 H 3.949309 2.842516 4.895519 4.994763 4.151077 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637949 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353255 4.695430 7.065892 4.017479 5.210506 43 H 7.544069 8.250244 2.210291 8.889712 9.512422 44 H 5.393288 4.648541 8.085358 5.858488 5.160743 45 H 9.206270 9.448605 2.733143 10.574182 10.794246 46 H 7.338362 6.552785 2.660254 8.577081 7.901340 47 H 11.206768 11.074431 4.640916 12.568373 12.452175 48 H 9.750371 8.750808 4.615148 10.960741 10.063767 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761432 8.801034 0.000000 24 C 7.896419 2.531834 9.738137 0.000000 25 C 2.087146 7.657188 5.202292 8.122616 0.000000 26 C 8.912040 3.017879 11.033327 1.399100 9.211196 27 C 8.141557 3.764935 9.692204 1.398722 8.032016 28 C 9.995378 4.397608 12.129749 2.417551 10.092096 29 C 9.312554 4.943825 10.918389 2.418300 9.024129 30 C 10.181149 5.202204 12.082118 2.792497 10.010512 31 C 11.436425 6.605427 13.347036 4.219189 11.123836 32 H 4.767349 4.221319 4.829451 5.677519 5.908325 33 H 3.238324 3.780972 6.088320 4.662071 3.880036 34 H 2.642337 4.406317 5.187478 5.937532 4.126718 35 H 6.316089 4.846451 5.701639 4.826102 6.494154 36 H 5.972459 5.788612 4.296700 6.344171 6.424792 37 H 6.863818 4.692751 5.909590 5.329493 7.510076 38 H 3.744417 5.590416 5.040344 5.599567 3.221467 39 H 4.668053 7.182953 3.362987 7.318944 4.213299 40 H 4.589976 8.502924 2.156410 9.959660 5.817700 41 H 5.635138 9.353992 2.137023 9.740793 5.274009 42 H 1.077115 6.822371 4.895881 8.238503 3.143558 43 H 7.510345 1.076282 9.768393 2.937898 8.441029 44 H 3.128021 8.504402 5.727344 8.732625 1.077061 45 H 9.000512 2.719316 11.276708 2.156614 9.517894 46 H 7.565286 4.027256 8.792150 2.139464 7.353801 47 H 10.826328 5.055483 13.115512 3.397027 10.980767 48 H 9.686371 5.882193 11.069614 3.398077 9.185592 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702875 5.016101 6.812677 6.247307 7.051884 34 H 6.926190 6.456213 8.163869 7.768215 8.539995 35 H 6.178245 4.575586 7.103732 5.757273 6.927354 36 H 7.654003 6.268844 8.694869 7.498351 8.630574 37 H 6.517125 5.458887 7.590493 6.699512 7.673548 38 H 6.893215 5.304910 7.759293 6.383277 7.540523 39 H 8.694842 6.926447 9.576410 7.997118 9.269967 40 H 11.122610 10.213024 12.353200 11.537627 12.547796 41 H 11.112817 9.388770 12.037314 10.458738 11.743650 42 H 9.189158 8.637650 10.351373 9.863731 10.662795 43 H 2.908287 4.307749 4.241276 5.305490 5.281415 44 H 9.824009 8.502581 10.603579 9.387026 10.406316 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370150 3.318767 0.000000 34 H 9.909987 2.561311 1.772637 0.000000 35 H 8.162802 3.051400 4.246008 4.686547 0.000000 36 H 9.899757 2.502486 4.719849 4.512907 1.770738 37 H 8.970874 2.478189 4.894801 4.821659 1.768292 38 H 8.713381 4.021779 2.544918 3.482241 3.454397 39 H 10.416470 4.278500 4.487969 4.651809 3.448745 40 H 13.901062 4.516154 6.118426 4.701619 6.456062 41 H 12.881623 5.766063 6.551628 6.204165 5.486911 42 H 11.964048 4.685919 3.630339 2.540555 6.708123 43 H 6.614329 5.154682 4.596257 5.166208 5.904584 44 H 11.432388 6.842597 4.767220 5.174695 7.102934 45 H 4.570285 6.834527 5.858963 6.894093 6.664583 46 H 4.584599 5.546138 4.578437 5.999222 3.685706 47 H 2.667719 8.937573 7.673766 8.976734 8.131243 48 H 2.667347 8.015246 6.766867 8.330734 5.952898 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935354 4.792708 0.000000 39 H 3.061709 4.609047 2.381089 0.000000 40 H 4.977726 6.181754 5.966493 4.938706 0.000000 41 H 4.436613 6.201640 4.705820 2.493312 4.286128 42 H 6.206940 6.988939 4.556932 5.337538 4.233837 43 H 6.830306 5.665776 6.565500 8.234411 9.341153 44 H 7.102115 8.264600 3.738350 4.569095 6.585330 45 H 7.989551 6.769663 7.381943 9.192494 11.158731 46 H 5.410858 4.803135 4.449781 5.924778 9.460706 47 H 9.690134 8.521493 8.766984 10.624900 13.251727 48 H 7.718253 7.075696 6.508785 7.981349 11.877503 41 42 43 44 45 41 H 0.000000 42 H 6.127814 0.000000 43 H 10.392870 7.468867 0.000000 44 H 5.468292 4.156283 9.291922 0.000000 45 H 11.550383 9.158356 2.244352 10.207815 0.000000 46 H 8.378448 8.120568 4.776502 7.797002 4.282069 47 H 13.082078 11.137499 4.688856 11.499833 2.448299 48 H 10.402244 10.322569 6.323705 9.440478 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900751 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064241824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666079710 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2459 1006. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000606 -0.000003207 -0.000002092 2 9 0.000000417 -0.000003342 -0.000000834 3 9 0.000000107 0.000000007 -0.000000523 4 8 -0.000000141 0.000001405 0.000000578 5 7 -0.000000508 -0.000001917 0.000002728 6 7 0.000000391 0.000000137 -0.000001377 7 7 -0.000000885 -0.000000134 0.000004102 8 7 -0.000000929 -0.000002038 0.000004841 9 7 -0.000000394 0.000004823 0.000000360 10 6 0.000000046 -0.000000294 0.000000023 11 6 0.000000416 -0.000000577 -0.000001831 12 6 -0.000000165 -0.000001736 0.000001391 13 6 0.000000007 -0.000000216 -0.000000142 14 6 0.000000587 0.000000952 -0.000003086 15 6 0.000000380 -0.000001082 -0.000001674 16 6 0.000000236 -0.000001751 -0.000000503 17 6 -0.000000142 0.000001386 0.000000121 18 6 0.000000320 -0.000000617 -0.000001281 19 6 0.000000260 -0.000001695 -0.000000689 20 6 -0.000000104 0.000001488 0.000000031 21 6 -0.000000402 -0.000002828 0.000003806 22 6 0.000000606 -0.000002530 -0.000001698 23 6 0.000000107 -0.000000042 -0.000000441 24 6 0.000000157 0.000000493 -0.000000966 25 6 -0.000001215 -0.000000552 0.000005249 26 6 0.000000289 -0.000000204 -0.000001048 27 6 -0.000000043 0.000002369 -0.000000622 28 6 0.000000079 0.000000880 -0.000000641 29 6 -0.000000221 0.000003456 -0.000000227 30 6 -0.000000114 0.000002726 -0.000000246 31 6 -0.000000276 0.000003914 0.000000085 32 1 0.000000603 -0.000001803 -0.000002366 33 1 -0.000000262 -0.000001630 0.000001679 34 1 0.000000012 -0.000003196 0.000000781 35 1 0.000000429 0.000002219 -0.000002612 36 1 0.000000607 0.000001333 -0.000003183 37 1 0.000000910 0.000000725 -0.000004428 38 1 -0.000000549 0.000001401 0.000001895 39 1 -0.000000283 0.000002600 0.000000490 40 1 0.000000415 -0.000002917 -0.000001001 41 1 -0.000000243 0.000002758 0.000000241 42 1 -0.000000446 -0.000004246 0.000003140 43 1 0.000000606 -0.000003411 -0.000001711 44 1 -0.000001364 0.000000396 0.000006234 45 1 0.000000391 -0.000001625 -0.000001334 46 1 -0.000000069 0.000002881 -0.000000546 47 1 0.000000120 0.000000350 -0.000000732 48 1 -0.000000347 0.000004893 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000034 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 117 DE= 1.41D-11 DEPred=-1.35D-11 R=-1.05D+00 Trust test=-1.05D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00143 0.00273 0.00357 0.00373 0.00629 Eigenvalues --- 0.00846 0.00996 0.01311 0.01518 0.01599 Eigenvalues --- 0.01765 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02257 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02323 0.02334 0.02510 Eigenvalues --- 0.02546 0.02660 0.03174 0.03274 0.04072 Eigenvalues --- 0.04943 0.05147 0.05218 0.05516 0.05661 Eigenvalues --- 0.05680 0.05750 0.06033 0.06574 0.06663 Eigenvalues --- 0.07531 0.08286 0.08452 0.09329 0.12427 Eigenvalues --- 0.14768 0.15150 0.15505 0.15932 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16082 0.16098 0.16570 0.17297 Eigenvalues --- 0.18150 0.20106 0.20674 0.21887 0.22187 Eigenvalues --- 0.22640 0.22789 0.23098 0.24017 0.24099 Eigenvalues --- 0.24251 0.24643 0.24784 0.24984 0.25060 Eigenvalues --- 0.25238 0.25877 0.26798 0.27017 0.27972 Eigenvalues --- 0.28762 0.29509 0.29966 0.30647 0.32573 Eigenvalues --- 0.33226 0.33506 0.34099 0.34744 0.34980 Eigenvalues --- 0.35025 0.35060 0.35355 0.35496 0.35819 Eigenvalues --- 0.35935 0.35946 0.35979 0.36039 0.36069 Eigenvalues --- 0.36153 0.36349 0.36507 0.36595 0.36763 Eigenvalues --- 0.37380 0.41599 0.42415 0.42734 0.43131 Eigenvalues --- 0.43572 0.44875 0.45666 0.46459 0.47024 Eigenvalues --- 0.47227 0.47539 0.48103 0.48224 0.48441 Eigenvalues --- 0.48727 0.49734 0.50533 0.51075 0.52993 Eigenvalues --- 0.53554 0.53834 0.56018 0.57023 0.61874 Eigenvalues --- 0.65457 0.66258 1.28528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.33124376D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43038053D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30988 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97095 0.00000 0.00000 0.00001 0.00001 1.97096 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16933 0.00000 0.00000 0.00001 0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00001 -0.00001 -3.01607 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93771 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84481 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96123 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00005 0.00005 -3.07002 D90 0.07123 0.00000 0.00000 0.00005 0.00005 0.07128 D91 0.07352 0.00000 0.00000 0.00005 0.00005 0.07357 D92 -3.06837 0.00000 0.00000 0.00005 0.00005 -3.06832 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.408896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564436 2.599781 2 9 0 -3.557543 -0.955188 1.729971 3 9 0 -6.923254 -0.957184 -1.512641 4 8 0 -0.782794 0.323008 -1.210288 5 7 0 -2.190471 1.985944 0.815531 6 7 0 1.565187 -1.041343 0.233711 7 7 0 -1.982634 2.729247 -0.292331 8 7 0 -3.806286 3.454642 0.810985 9 7 0 8.666996 0.761055 -1.745553 10 6 0 -1.503976 -0.181573 -0.113331 11 6 0 -0.863020 -1.542985 0.272755 12 6 0 -1.380915 0.814006 1.059672 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470721 -0.935632 15 6 0 0.493435 -1.360967 0.887050 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407207 -0.213351 -1.795956 18 6 0 2.658348 -0.932585 1.061963 19 6 0 -5.260548 -0.969034 0.133876 20 6 0 -4.733950 -0.399457 -2.159452 21 6 0 -3.286269 2.421632 1.449535 22 6 0 2.399022 -1.179765 2.382815 23 6 0 -5.637144 -0.774505 -1.182856 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976675 3.597027 -0.247162 26 6 0 5.120965 -0.528740 1.253748 27 6 0 4.036973 -0.265417 -0.881508 28 6 0 6.333025 -0.185321 0.687627 29 6 0 5.244335 0.078625 -1.459325 30 6 0 6.401068 0.120853 -0.675769 31 6 0 7.651081 0.474207 -1.265734 32 1 0 -1.516355 -1.984670 1.025802 33 1 0 -0.338584 1.115784 1.145173 34 1 0 -1.705198 0.377045 1.998915 35 1 0 -0.101486 -2.047695 -1.677014 36 1 0 -1.756172 -2.607093 -1.386150 37 1 0 -0.393837 -3.444394 -0.632686 38 1 0 -1.026779 1.259131 -1.300735 39 1 0 -2.679452 0.074510 -2.539659 40 1 0 -5.971760 -1.258705 0.891677 41 1 0 -5.066920 -0.258377 -3.176677 42 1 0 -3.653707 1.967995 2.354730 43 1 0 3.073733 -1.158491 3.221084 44 1 0 -3.098678 4.356355 -1.001214 45 1 0 5.086046 -0.768896 2.306772 46 1 0 3.137216 -0.299667 -1.477141 47 1 0 7.227848 -0.154852 1.291977 48 1 0 5.298184 0.315272 -2.512069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518678 4.240063 6.279773 0.000000 5 N 4.941232 3.369769 6.040002 2.975038 0.000000 6 N 2.557699 5.337469 8.666629 3.075647 4.858801 7 N 5.852293 4.488330 6.284000 2.841170 1.350205 8 N 7.008616 4.511431 5.880386 4.799394 2.183564 9 N 9.328493 12.824356 15.686379 9.475069 11.222481 10 C 3.786670 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344859 2.384907 3.809208 12 C 3.543404 2.883931 6.361716 2.398238 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822549 14 C 3.954060 4.140963 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977140 4.290720 16 C 5.210164 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251723 9.921506 4.310579 5.664767 19 C 6.520914 2.334081 2.340032 4.850404 4.315312 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785907 3.399287 5.780877 4.212632 1.338865 22 C 1.710317 5.996441 10.105887 5.029182 5.791506 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626052 11.066764 5.110332 6.666035 25 C 6.972042 4.996912 6.157740 4.057084 2.083992 26 C 4.692397 8.702020 12.365262 6.453784 7.744209 27 C 4.963131 8.060538 11.000156 4.866672 6.835907 28 C 6.063433 9.975095 13.459788 7.382098 8.796632 29 C 6.277311 9.418781 12.211714 6.037220 8.005571 30 C 6.748423 10.301426 13.394032 7.206557 8.917235 31 C 8.171207 11.689768 14.646538 8.435413 10.172176 32 H 2.788453 2.392098 6.060856 3.295995 4.032917 33 H 3.236871 3.872029 7.397232 2.524681 2.072516 34 H 3.184688 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974480 6.910336 2.510428 5.181398 36 H 4.820705 3.960295 5.425582 3.092553 5.111947 37 H 3.909467 4.667690 7.042288 3.831217 5.900321 38 H 5.131454 4.526936 6.302807 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329440 3.892297 40 H 6.938942 2.573578 2.603267 5.817683 4.983140 41 H 8.298888 5.180633 2.589078 4.749571 5.408203 42 H 5.648166 2.990748 5.848347 4.863895 2.123798 43 H 2.442509 6.799895 11.062931 6.058441 6.586805 44 H 7.925273 5.990194 6.566783 4.655634 3.121579 45 H 4.421379 8.664816 12.603439 6.928583 7.922162 46 H 4.892388 7.452186 10.081996 3.978117 6.234149 47 H 6.760358 10.823910 14.448644 8.405954 9.670302 48 H 7.097904 9.901155 12.328080 6.218761 8.363254 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028502 2.251491 0.000000 9 N 7.589586 10.927042 13.014379 0.000000 10 C 3.206151 2.955339 4.401937 10.344147 0.000000 11 C 2.479790 4.452507 5.824841 10.010164 1.553489 12 C 3.578275 2.420356 3.594054 10.432287 1.543457 13 C 4.636126 3.281045 4.147212 11.760321 1.526419 14 C 2.980712 5.377088 6.881300 10.012107 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505317 4.074048 4.245518 12.877027 2.557949 17 C 5.434135 3.598497 4.517697 12.113562 2.540576 18 C 1.375802 6.064803 7.816792 6.845028 4.389792 19 C 6.826848 4.960207 4.705556 14.159870 3.846171 20 C 6.768927 4.565596 4.953598 13.457468 3.829727 21 C 6.083342 2.197314 1.321087 12.483856 3.520766 22 C 2.309349 6.452572 7.902798 7.752271 4.739254 23 C 7.345164 5.140501 5.021267 14.397325 4.310281 24 C 2.448498 6.838575 8.750979 5.378753 5.505859 25 C 6.509549 1.320303 1.352110 12.077375 4.057656 26 C 3.734541 7.966553 9.785662 4.820136 6.773425 27 C 2.820550 6.749133 8.844211 4.820512 5.594573 28 C 4.865295 8.865958 10.773587 3.501916 7.877826 29 C 4.202003 7.785676 9.922980 3.501749 6.886153 30 C 5.056046 8.788470 10.840418 2.586257 7.930796 31 C 6.448514 9.941890 12.019443 1.159565 9.250576 32 H 3.318611 4.916900 5.905595 10.905047 2.132823 33 H 3.017997 2.715249 4.196056 9.464809 2.150606 34 H 3.977837 3.295395 3.911183 11.034079 2.194111 35 H 2.727896 5.317447 7.084588 9.207609 2.809715 36 H 4.013346 5.451995 6.765722 10.959745 2.750785 37 H 3.219172 6.383883 7.831072 10.051018 3.485418 38 H 3.790118 2.022814 4.123747 9.716749 1.926986 39 H 5.191692 3.547346 4.890998 11.394904 2.708208 40 H 7.568734 5.763572 5.187623 15.010915 4.704396 41 H 7.498575 5.172830 5.592599 13.845858 4.699421 42 H 6.386837 3.221634 2.148615 13.041041 3.915777 43 H 3.348707 7.281857 8.626948 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325231 4.891238 45 H 4.094907 8.304130 9.957370 5.620079 7.044874 46 H 2.438929 6.065555 8.218429 5.636988 4.838863 47 H 5.828509 9.780646 11.619462 3.483766 8.844227 48 H 4.828559 7.985288 10.187723 3.483556 7.229812 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483978 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659983 4.400708 5.861057 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850102 5.816287 20 C 4.712471 4.803966 2.431742 4.633041 6.126274 21 C 4.793238 2.523258 3.432144 5.994422 5.376859 22 C 3.901949 4.473674 6.137169 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544269 6.993917 5.289856 3.574053 25 C 5.581897 3.464025 3.998325 6.491618 6.157094 26 C 6.148099 6.641919 8.275844 6.581887 4.716048 27 C 5.193692 5.855497 7.017845 5.293072 4.109098 28 C 7.334742 7.787294 9.377829 7.640354 5.960095 29 C 6.552061 7.126014 8.283779 6.557427 5.490806 30 C 7.512326 8.003217 9.385702 7.633652 6.287951 31 C 8.884027 9.332734 10.683530 8.931521 7.696378 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715770 1.085482 2.893255 4.193748 3.015115 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718250 3.897209 2.125164 3.560889 4.885708 40 H 5.153940 5.039862 3.415770 5.640877 6.466005 41 H 5.587626 5.716930 3.413997 5.323681 6.974750 42 H 4.944647 2.859099 3.758272 6.230448 5.516780 43 H 4.933408 5.329760 7.130530 5.814566 3.485205 44 H 6.436100 4.443670 4.779954 7.212146 7.011177 45 H 6.334654 6.773657 8.533657 6.910532 4.843370 46 H 4.539809 5.299925 6.186285 4.506470 3.702072 47 H 8.272114 8.666225 10.353247 8.623406 6.853539 48 H 7.012047 7.590549 8.540696 6.864726 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410762 4.182222 6.836626 4.138278 4.804072 22 C 6.631724 7.218614 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083539 25 C 4.525753 4.135590 7.347426 5.119587 4.766209 26 C 9.090097 9.062554 2.502870 10.451018 10.430053 27 C 8.091877 7.500316 2.474429 9.379230 8.864546 28 C 10.282361 10.051920 3.768525 11.633219 11.429333 29 C 9.407737 8.663010 3.750569 10.676537 10.014235 30 C 10.429461 9.877691 4.258802 11.740386 11.245473 31 C 11.772337 11.092322 5.685474 13.067211 12.447932 32 H 2.762486 3.830824 4.305385 3.980707 4.797047 33 H 4.117811 4.453458 3.631025 5.440120 5.704010 34 H 2.948164 4.200768 4.651187 4.234478 5.202721 35 H 4.557806 3.782427 4.045016 5.573037 4.940562 36 H 3.381297 2.936640 5.318385 4.156244 3.786662 37 H 4.560109 4.568724 4.300797 5.513611 5.517177 38 H 3.949306 2.842514 4.895520 4.994759 4.151075 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353268 4.695448 7.065879 4.017495 5.210527 43 H 7.544071 8.250247 2.210291 8.889712 9.512424 44 H 5.393287 4.648551 8.085353 5.858488 5.160753 45 H 9.206282 9.448617 2.733142 10.574192 10.794256 46 H 7.338331 6.552753 2.660253 8.577055 7.901314 47 H 11.206773 11.074437 4.640916 12.568377 12.452180 48 H 9.750342 8.750777 4.615147 10.960715 10.063741 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761448 8.801035 0.000000 24 C 7.896397 2.531834 9.738133 0.000000 25 C 2.087146 7.657196 5.202298 8.122598 0.000000 26 C 8.912050 3.017881 11.033329 1.399100 9.211214 27 C 8.141491 3.764934 9.692188 1.398722 8.031944 28 C 9.995376 4.397609 12.129748 2.417550 10.092101 29 C 9.312484 4.943824 10.918372 2.418300 9.024051 30 C 10.181110 5.202204 12.082109 2.792497 10.010473 31 C 11.436380 6.605427 13.347025 4.219188 11.123790 32 H 4.767353 4.221319 4.829448 5.677519 5.908326 33 H 3.238321 3.780978 6.088320 4.662052 3.880036 34 H 2.642337 4.406320 5.187478 5.937518 4.126718 35 H 6.316094 4.846448 5.701641 4.826105 6.494157 36 H 5.972469 5.788610 4.296702 6.344174 6.424798 37 H 6.863824 4.692744 5.909591 5.329501 7.510079 38 H 3.744421 5.590427 5.040341 5.599560 3.221470 39 H 4.668070 7.182956 3.362987 7.318939 4.213313 40 H 4.589983 8.502923 2.156410 9.959655 5.817699 41 H 5.635158 9.353994 2.137022 9.740789 5.274023 42 H 1.077115 6.822368 4.895900 8.238480 3.143558 43 H 7.510346 1.076282 9.768394 2.937898 8.441038 44 H 3.128021 8.504410 5.727349 8.732607 1.077061 45 H 9.000555 2.719319 11.276717 2.156614 9.517948 46 H 7.565188 4.027253 8.792126 2.139464 7.353689 47 H 10.826345 5.055486 13.115517 3.397027 10.980794 48 H 9.686274 5.882191 11.069590 3.398077 9.185478 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702888 5.016039 6.812679 6.247247 7.051853 34 H 6.926198 6.456169 8.163869 7.768171 8.539972 35 H 6.178236 4.575608 7.103725 5.757294 6.927360 36 H 7.653995 6.268863 8.694863 7.498369 8.630580 37 H 6.517109 5.458927 7.590485 6.699550 7.673563 38 H 6.893231 5.304864 7.759300 6.383229 7.540502 39 H 8.694847 6.926426 9.576411 7.997096 9.269956 40 H 11.122612 10.213008 12.353199 11.537610 12.547786 41 H 11.112820 9.388754 12.037314 10.458721 11.743641 42 H 9.189164 8.637588 10.351368 9.863665 10.662756 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824030 8.502507 10.603586 9.386944 10.406276 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370116 3.318767 0.000000 34 H 9.909961 2.561310 1.772637 0.000000 35 H 8.162809 3.051400 4.246005 4.686546 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478189 4.894799 4.821658 1.768292 38 H 8.713357 4.021779 2.544921 3.482243 3.454396 39 H 10.416456 4.278496 4.487972 4.651811 3.448742 40 H 13.901050 4.516154 6.118425 4.701617 6.456066 41 H 12.881612 5.766058 6.551630 6.204167 5.486909 42 H 11.964004 4.685924 3.630335 2.540554 6.708130 43 H 6.614329 5.154682 4.596265 5.166213 5.904581 44 H 11.432339 6.842598 4.767221 5.174695 7.102938 45 H 4.570285 6.834523 5.859006 6.894125 6.664562 46 H 4.584599 5.546141 4.578342 5.999156 3.685749 47 H 2.667719 8.937571 7.673784 8.976747 8.131230 48 H 2.667347 8.015248 6.766786 8.330675 5.952930 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061703 4.609042 2.381090 0.000000 40 H 4.977733 6.181759 5.966490 4.938706 0.000000 41 H 4.436609 6.201637 4.705818 2.493313 4.286128 42 H 6.206952 6.988946 4.556936 5.337555 4.233850 43 H 6.830304 5.665769 6.565512 8.234415 9.341152 44 H 7.102120 8.264603 3.738352 4.569109 6.585327 45 H 7.989531 6.769625 7.381980 9.192508 11.158740 46 H 5.410891 4.803202 4.449700 5.924744 9.460681 47 H 9.690122 8.521472 8.767004 10.624906 13.251731 48 H 7.718280 7.075752 6.508714 7.981316 11.877479 41 42 43 44 45 41 H 0.000000 42 H 6.127835 0.000000 43 H 10.392872 7.468865 0.000000 44 H 5.468306 4.156283 9.291932 0.000000 45 H 11.550393 9.158393 2.244360 10.207874 0.000000 46 H 8.378423 8.120478 4.776497 7.796886 4.282069 47 H 13.082083 11.137511 4.688860 11.499863 2.448300 48 H 10.402218 10.322479 6.323702 9.440356 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067873273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669711269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000640 -0.000003349 -0.000002041 2 9 0.000000378 -0.000003334 -0.000000858 3 9 0.000000149 0.000000013 -0.000000504 4 8 -0.000000234 0.000001359 0.000000631 5 7 -0.000000627 -0.000001666 0.000003048 6 7 0.000000258 0.000000109 -0.000001390 7 7 -0.000000690 -0.000000189 0.000003836 8 7 -0.000000957 -0.000002359 0.000005234 9 7 -0.000000421 0.000004829 0.000000364 10 6 0.000000044 -0.000000301 0.000000020 11 6 0.000000423 -0.000000585 -0.000001819 12 6 -0.000000165 -0.000001803 0.000001343 13 6 0.000000010 -0.000000206 -0.000000163 14 6 0.000000622 0.000000989 -0.000003143 15 6 0.000000520 -0.000000943 -0.000001707 16 6 0.000000165 -0.000001758 -0.000000491 17 6 -0.000000102 0.000001410 0.000000179 18 6 0.000000221 -0.000000725 -0.000001432 19 6 0.000000372 -0.000001696 -0.000000638 20 6 -0.000000142 0.000001493 0.000000029 21 6 -0.000000661 -0.000002875 0.000003660 22 6 0.000000519 -0.000002416 -0.000001545 23 6 0.000000037 -0.000000058 -0.000000472 24 6 0.000000290 0.000000498 -0.000000967 25 6 -0.000001099 -0.000000534 0.000005181 26 6 0.000000236 -0.000000184 -0.000001003 27 6 -0.000000017 0.000002341 -0.000000701 28 6 0.000000052 0.000000906 -0.000000634 29 6 -0.000000173 0.000003435 -0.000000188 30 6 -0.000000119 0.000002783 -0.000000397 31 6 -0.000000305 0.000003853 0.000000126 32 1 0.000000654 -0.000001823 -0.000002380 33 1 -0.000000245 -0.000001624 0.000001660 34 1 0.000000044 -0.000003163 0.000000736 35 1 0.000000401 0.000002191 -0.000002570 36 1 0.000000614 0.000001339 -0.000003174 37 1 0.000000900 0.000000736 -0.000004421 38 1 -0.000000524 0.000001441 0.000001914 39 1 -0.000000264 0.000002613 0.000000472 40 1 0.000000405 -0.000002924 -0.000001019 41 1 -0.000000244 0.000002767 0.000000229 42 1 -0.000000356 -0.000004145 0.000003011 43 1 0.000000609 -0.000003394 -0.000001677 44 1 -0.000001367 0.000000454 0.000006175 45 1 0.000000402 -0.000001594 -0.000001356 46 1 -0.000000059 0.000002856 -0.000000529 47 1 0.000000152 0.000000373 -0.000000704 48 1 -0.000000345 0.000004858 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006175 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000034 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 118 DE= -3.41D-11 DEPred=-1.41D-11 R= 2.42D+00 Trust test= 2.42D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 0 Eigenvalues --- 0.00151 0.00253 0.00340 0.00385 0.00629 Eigenvalues --- 0.00846 0.00996 0.01311 0.01513 0.01600 Eigenvalues --- 0.01762 0.01875 0.01961 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02320 0.02321 0.02335 0.02510 Eigenvalues --- 0.02546 0.02662 0.03176 0.03275 0.04072 Eigenvalues --- 0.04949 0.05177 0.05223 0.05529 0.05672 Eigenvalues --- 0.05715 0.05752 0.06034 0.06584 0.06677 Eigenvalues --- 0.07537 0.08290 0.08470 0.09358 0.12426 Eigenvalues --- 0.14814 0.15170 0.15510 0.15935 0.15990 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16019 Eigenvalues --- 0.16035 0.16082 0.16098 0.16548 0.17298 Eigenvalues --- 0.18167 0.20141 0.20671 0.21906 0.22204 Eigenvalues --- 0.22650 0.22833 0.23104 0.24025 0.24105 Eigenvalues --- 0.24236 0.24675 0.24786 0.24980 0.25062 Eigenvalues --- 0.25239 0.25884 0.26774 0.27017 0.27990 Eigenvalues --- 0.28759 0.29503 0.29959 0.30651 0.32648 Eigenvalues --- 0.33242 0.33572 0.34096 0.34744 0.34981 Eigenvalues --- 0.35026 0.35065 0.35353 0.35490 0.35820 Eigenvalues --- 0.35935 0.35948 0.35981 0.36040 0.36069 Eigenvalues --- 0.36151 0.36371 0.36515 0.36609 0.36769 Eigenvalues --- 0.37455 0.41595 0.42449 0.42744 0.43139 Eigenvalues --- 0.43573 0.44882 0.45737 0.46446 0.47002 Eigenvalues --- 0.47205 0.47534 0.48071 0.48237 0.48436 Eigenvalues --- 0.48786 0.49712 0.50528 0.51098 0.53084 Eigenvalues --- 0.53567 0.53810 0.56048 0.57018 0.61854 Eigenvalues --- 0.65460 0.66320 1.28541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-1.89545573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51363546D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12574 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30988 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 -0.00001 -0.00001 1.97095 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 0.00000 0.00000 -0.00001 -0.00001 -0.16933 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00005 -0.00005 -3.07006 D90 0.07128 -0.00000 0.00000 -0.00005 -0.00005 0.07123 D91 0.07357 -0.00000 0.00000 -0.00005 -0.00005 0.07352 D92 -3.06832 -0.00000 0.00000 -0.00005 -0.00005 -3.06837 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.084845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564424 2.599775 2 9 0 -3.557542 -0.955209 1.729965 3 9 0 -6.923253 -0.957184 -1.512648 4 8 0 -0.782797 0.323026 -1.210281 5 7 0 -2.190482 1.985941 0.815549 6 7 0 1.565191 -1.041340 0.233704 7 7 0 -1.982643 2.729255 -0.292306 8 7 0 -3.806309 3.454626 0.811004 9 7 0 8.667013 0.761017 -1.745556 10 6 0 -1.503979 -0.181566 -0.113328 11 6 0 -0.863017 -1.542978 0.272747 12 6 0 -1.380922 0.814005 1.059682 13 6 0 -2.968598 -0.394081 -0.487067 14 6 0 -0.774500 -2.470705 -0.935646 15 6 0 0.493438 -1.360961 0.887043 16 6 0 -3.929606 -0.773110 0.443005 17 6 0 -3.407209 -0.213333 -1.795954 18 6 0 2.658351 -0.932578 1.061957 19 6 0 -5.260546 -0.969045 0.133869 20 6 0 -4.733951 -0.399440 -2.159452 21 6 0 -3.286289 2.421616 1.449548 22 6 0 2.399022 -1.179753 2.382810 23 6 0 -5.637143 -0.774503 -1.182861 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976692 3.597027 -0.247136 26 6 0 5.120959 -0.528686 1.253757 27 6 0 4.036993 -0.265480 -0.881526 28 6 0 6.333022 -0.185276 0.687637 29 6 0 5.244358 0.078552 -1.459343 30 6 0 6.401080 0.120834 -0.675773 31 6 0 7.651096 0.474177 -1.265737 32 1 0 -1.516350 -1.984672 1.025791 33 1 0 -0.338593 1.115787 1.145186 34 1 0 -1.705204 0.377036 1.998921 35 1 0 -0.101484 -2.047672 -1.677027 36 1 0 -1.756167 -2.607077 -1.386165 37 1 0 -0.393829 -3.444379 -0.632709 38 1 0 -1.026782 1.259150 -1.300719 39 1 0 -2.679455 0.074540 -2.539654 40 1 0 -5.971757 -1.258728 0.891667 41 1 0 -5.066921 -0.258350 -3.176676 42 1 0 -3.653729 1.967968 2.354738 43 1 0 3.073732 -1.158478 3.221080 44 1 0 -3.098696 4.356361 -1.001183 45 1 0 5.086029 -0.768787 2.306794 46 1 0 3.137245 -0.299771 -1.477170 47 1 0 7.227835 -0.154764 1.291998 48 1 0 5.298218 0.315149 -2.512097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518671 4.240064 6.279773 0.000000 5 N 4.941220 3.369774 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075652 4.858812 7 N 5.852280 4.488336 6.284003 2.841170 1.350205 8 N 7.008605 4.511432 5.880372 4.799389 2.183564 9 N 9.328494 12.824369 15.686390 9.475087 11.222518 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543392 2.883934 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411432 2.822548 14 C 3.954065 4.140958 6.358524 2.807210 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290722 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251725 9.921508 4.310581 5.664773 19 C 6.520911 2.334081 2.340032 4.850404 4.315313 20 C 7.351535 4.101266 2.349995 4.127286 4.583656 21 C 5.785897 3.399288 5.780865 4.212629 1.338865 22 C 1.710317 5.996439 10.105886 5.029177 5.791500 23 C 7.462297 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626058 11.066768 5.110339 6.666050 25 C 6.972030 4.996916 6.157735 4.057081 2.083992 26 C 4.692396 8.702016 12.365260 6.453777 7.744195 27 C 4.963132 8.060557 11.000170 4.866703 6.835964 28 C 6.063433 9.975094 13.459789 7.382097 8.796628 29 C 6.277313 9.418800 12.211729 6.037251 8.005630 30 C 6.748424 10.301437 13.394041 7.206572 8.917264 31 C 8.171208 11.689780 14.646549 8.435430 10.172209 32 H 2.788453 2.392095 6.060858 3.295995 4.032918 33 H 3.236857 3.872031 7.397232 2.524681 2.072516 34 H 3.184678 2.297470 6.429564 3.339570 2.055345 35 H 4.386798 4.974476 6.910334 2.510428 5.181398 36 H 4.820709 3.960288 5.425580 3.092553 5.111946 37 H 3.909477 4.667685 7.042287 3.831217 5.900321 38 H 5.131442 4.526939 6.302810 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329439 3.892291 40 H 6.938939 2.573578 2.603267 5.817683 4.983143 41 H 8.298886 5.180633 2.589078 4.749571 5.408198 42 H 5.648158 2.990745 5.848331 4.863891 2.123798 43 H 2.442509 6.799893 11.062929 6.058435 6.586798 44 H 7.925259 5.990199 6.566780 4.655631 3.121579 45 H 4.421377 8.664803 12.603431 6.928563 7.922118 46 H 4.892392 7.452214 10.082017 3.978171 6.234238 47 H 6.760356 10.823904 14.448640 8.405946 9.670281 48 H 7.097906 9.901182 12.328101 6.218805 8.363337 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028513 2.251491 0.000000 9 N 7.589587 10.927080 13.014426 0.000000 10 C 3.206157 2.955340 4.401933 10.344163 0.000000 11 C 2.479791 4.452508 5.824838 10.010166 1.553489 12 C 3.578286 2.420356 3.594053 10.432314 1.543457 13 C 4.636130 3.281047 4.147204 11.760336 1.526419 14 C 2.980708 5.377089 6.881294 10.012100 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505320 4.074054 4.245513 12.877040 2.557949 17 C 5.434139 3.598496 4.517681 12.113576 2.540576 18 C 1.375802 6.064806 7.816800 6.845029 4.389795 19 C 6.826850 4.960211 4.705548 14.159882 3.846171 20 C 6.768930 4.565595 4.953580 13.457481 3.829727 21 C 6.083354 2.197314 1.321087 12.483898 3.520762 22 C 2.309349 6.452564 7.902795 7.752271 4.739251 23 C 7.345167 5.140504 5.021253 14.397338 4.310281 24 C 2.448499 6.838588 8.750998 5.378753 5.505866 25 C 6.509559 1.320303 1.352111 12.077421 4.057654 26 C 3.734543 7.966534 9.785648 4.820136 6.773420 27 C 2.820550 6.749195 8.844276 4.820512 5.594598 28 C 4.865297 8.865950 10.773585 3.501916 7.877826 29 C 4.202004 7.785740 9.923050 3.501749 6.886179 30 C 5.056048 8.788500 10.840455 2.586257 7.930809 31 C 6.448516 9.941925 12.019486 1.159565 9.250591 32 H 3.318610 4.916901 5.905591 10.905047 2.132824 33 H 3.018011 2.715247 4.196058 9.464840 2.150606 34 H 3.977847 3.295395 3.911183 11.034104 2.194111 35 H 2.727893 5.317448 7.084583 9.207604 2.809714 36 H 4.013344 5.451996 6.765713 10.959740 2.750784 37 H 3.219165 6.383884 7.831067 10.051002 3.485418 38 H 3.790123 2.022814 4.123743 9.716774 1.926986 39 H 5.191697 3.547342 4.890981 11.394919 2.708208 40 H 7.568736 5.763578 5.187618 15.010926 4.704396 41 H 7.498578 5.172828 5.592578 13.845872 4.699421 42 H 6.386849 3.221634 2.148615 13.041082 3.915772 43 H 3.348707 7.281847 8.626944 7.722482 5.747006 44 H 7.239611 2.096558 2.144263 12.325279 4.891236 45 H 4.094910 8.304080 9.957323 5.620079 7.044858 46 H 2.438928 6.065654 8.218527 5.636988 4.838904 47 H 5.828511 9.780619 11.619440 3.483766 8.844220 48 H 4.828559 7.985382 10.187823 3.483556 7.229848 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054121 0.000000 15 C 1.500154 2.876371 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838906 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793236 2.523257 3.432135 5.994417 5.376861 22 C 3.901948 4.473669 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155920 6.497112 24 C 4.919833 5.544282 6.993923 5.289853 3.574053 25 C 5.581895 3.464024 3.998322 6.491615 6.157094 26 C 6.148101 6.641908 8.275840 6.581897 4.716049 27 C 5.193693 5.855543 7.017866 5.293053 4.109099 28 C 7.334744 7.787292 9.377829 7.640361 5.960096 29 C 6.552063 7.126059 8.283801 6.557410 5.490807 30 C 7.512328 8.003240 9.385713 7.633646 6.287952 31 C 8.884029 9.332760 10.683544 8.931515 7.696380 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161218 3.517202 1.086993 2.720286 36 H 2.163796 4.222178 2.678753 1.088685 3.432347 37 H 2.157618 4.687471 3.994367 1.088450 2.727181 38 H 3.217847 2.427975 2.676911 3.756161 3.736623 39 H 3.718253 3.897206 2.125164 3.560894 4.885710 40 H 5.153939 5.039863 3.415770 5.640872 6.466005 41 H 5.587629 5.716928 3.413997 5.323684 6.974751 42 H 4.944643 2.859099 3.758262 6.230442 5.516782 43 H 4.933407 5.329754 7.130527 5.814569 3.485204 44 H 6.436098 4.443669 4.779952 7.212144 7.011176 45 H 6.334656 6.773624 8.533644 6.910553 4.843372 46 H 4.539810 5.299996 6.186318 4.506435 3.702073 47 H 8.272116 8.666210 10.353241 8.623419 6.853540 48 H 7.012048 7.590611 8.540727 6.864699 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410757 4.182208 6.836635 4.138271 4.804057 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715250 1.466499 9.231322 9.083544 25 C 4.525753 4.135581 7.347432 5.119587 4.766200 26 C 9.090094 9.062551 2.502870 10.451015 10.430050 27 C 8.091896 7.500335 2.474430 9.379246 8.864563 28 C 10.282360 10.051921 3.768526 11.633219 11.429334 29 C 9.407756 8.663031 3.750569 10.676554 10.014253 30 C 10.429472 9.877702 4.258803 11.740395 11.245483 31 C 11.772349 11.092335 5.685475 13.067222 12.447944 32 H 2.762486 3.830827 4.305384 3.980707 4.797050 33 H 4.117812 4.453456 3.631032 5.440121 5.704009 34 H 2.948165 4.200766 4.651193 4.234479 5.202719 35 H 4.557803 3.782428 4.045016 5.573034 4.940562 36 H 3.381292 2.936643 5.318385 4.156239 3.786664 37 H 4.560105 4.568726 4.300795 5.513607 5.517179 38 H 3.949309 2.842516 4.895520 4.994763 4.151077 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353259 4.695433 7.065890 4.017482 5.210510 43 H 7.544068 8.250244 2.210291 8.889711 9.512422 44 H 5.393289 4.648543 8.085358 5.858489 5.160745 45 H 9.206270 9.448606 2.733143 10.574182 10.794247 46 H 7.338359 6.552784 2.660254 8.577079 7.901340 47 H 11.206768 11.074432 4.640916 12.568373 12.452176 48 H 9.750368 8.750806 4.615148 10.960739 10.063767 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761436 8.801033 0.000000 24 C 7.896415 2.531834 9.738137 0.000000 25 C 2.087146 7.657189 5.202293 8.122614 0.000000 26 C 8.912038 3.017879 11.033327 1.399100 9.211196 27 C 8.141550 3.764935 9.692204 1.398722 8.032010 28 C 9.995375 4.397608 12.129749 2.417551 10.092095 29 C 9.312547 4.943825 10.918389 2.418300 9.024122 30 C 10.181144 5.202204 12.082118 2.792497 10.010507 31 C 11.436419 6.605427 13.347036 4.219189 11.123831 32 H 4.767350 4.221319 4.829451 5.677519 5.908325 33 H 3.238323 3.780972 6.088320 4.662068 3.880036 34 H 2.642337 4.406317 5.187477 5.937531 4.126717 35 H 6.316089 4.846451 5.701639 4.826104 6.494154 36 H 5.972461 5.788612 4.296700 6.344172 6.424794 37 H 6.863819 4.692750 5.909590 5.329494 7.510077 38 H 3.744418 5.590418 5.040343 5.599567 3.221468 39 H 4.668056 7.182954 3.362987 7.318945 4.213301 40 H 4.589978 8.502923 2.156410 9.959659 5.817701 41 H 5.635141 9.353993 2.137022 9.740794 5.274011 42 H 1.077115 6.822369 4.895884 8.238500 3.143558 43 H 7.510344 1.076282 9.768392 2.937898 8.441030 44 H 3.128021 8.504403 5.727346 8.732623 1.077061 45 H 9.000513 2.719316 11.276708 2.156614 9.517897 46 H 7.565277 4.027256 8.792149 2.139464 7.353791 47 H 10.826327 5.055483 13.115513 3.397027 10.980767 48 H 9.686361 5.882193 11.069613 3.398077 9.185582 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421635 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702875 5.016095 6.812676 6.247301 7.051880 34 H 6.926190 6.456208 8.163868 7.768211 8.539992 35 H 6.178246 4.575589 7.103733 5.757277 6.927356 36 H 7.654004 6.268847 8.694870 7.498354 8.630576 37 H 6.517124 5.458891 7.590493 6.699516 7.673551 38 H 6.893216 5.304907 7.759294 6.383273 7.540521 39 H 8.694844 6.926447 9.576411 7.997118 9.269968 40 H 11.122609 10.213023 12.353199 11.537626 12.547795 41 H 11.112818 9.388770 12.037315 10.458739 11.743651 42 H 9.189156 8.637644 10.351371 9.863724 10.662789 43 H 2.908288 4.307749 4.241276 5.305490 5.281415 44 H 9.824010 8.502575 10.603579 9.387018 10.406312 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370146 3.318767 0.000000 34 H 9.909984 2.561310 1.772637 0.000000 35 H 8.162804 3.051400 4.246007 4.686547 0.000000 36 H 9.899759 2.502485 4.719849 4.512907 1.770738 37 H 8.970876 2.478189 4.894801 4.821659 1.768292 38 H 8.713379 4.021779 2.544918 3.482241 3.454397 39 H 10.416471 4.278500 4.487970 4.651809 3.448745 40 H 13.901061 4.516153 6.118426 4.701618 6.456061 41 H 12.881624 5.766062 6.551628 6.204165 5.486911 42 H 11.964042 4.685920 3.630338 2.540555 6.708125 43 H 6.614329 5.154682 4.596257 5.166209 5.904584 44 H 11.432382 6.842598 4.767220 5.174695 7.102935 45 H 4.570285 6.834526 5.858965 6.894095 6.664583 46 H 4.584599 5.546139 4.578428 5.999216 3.685711 47 H 2.667719 8.937573 7.673766 8.976733 8.131244 48 H 2.667347 8.015246 6.766859 8.330729 5.952902 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935354 4.792708 0.000000 39 H 3.061709 4.609047 2.381089 0.000000 40 H 4.977726 6.181754 5.966493 4.938706 0.000000 41 H 4.436613 6.201641 4.705820 2.493313 4.286128 42 H 6.206942 6.988940 4.556933 5.337541 4.233840 43 H 6.830306 5.665775 6.565502 8.234413 9.341151 44 H 7.102117 8.264601 3.738351 4.569098 6.585331 45 H 7.989550 6.769661 7.381947 9.192497 11.158730 46 H 5.410862 4.803141 4.449775 5.924777 9.460704 47 H 9.690134 8.521492 8.766986 10.624902 13.251726 48 H 7.718257 7.075701 6.508779 7.981348 11.877502 41 42 43 44 45 41 H 0.000000 42 H 6.127817 0.000000 43 H 10.392870 7.468865 0.000000 44 H 5.468294 4.156283 9.291923 0.000000 45 H 11.550384 9.158356 2.244352 10.207819 0.000000 46 H 8.378448 8.120559 4.776502 7.796992 4.282069 47 H 13.082080 11.137497 4.688856 11.499834 2.448299 48 H 10.402244 10.322560 6.323705 9.440467 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900750 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063937546 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665775470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2281. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000003198 -0.000002032 2 9 0.000000392 -0.000003338 -0.000000819 3 9 0.000000141 0.000000010 -0.000000507 4 8 -0.000000180 0.000001391 0.000000622 5 7 -0.000000366 -0.000001905 0.000002763 6 7 0.000000369 0.000000185 -0.000001414 7 7 -0.000000933 -0.000000205 0.000004068 8 7 -0.000000937 -0.000001999 0.000004882 9 7 -0.000000372 0.000004836 0.000000342 10 6 0.000000061 -0.000000235 0.000000014 11 6 0.000000428 -0.000000612 -0.000001801 12 6 -0.000000177 -0.000001723 0.000001382 13 6 0.000000026 -0.000000208 -0.000000146 14 6 0.000000598 0.000000957 -0.000003113 15 6 0.000000391 -0.000001097 -0.000001695 16 6 0.000000208 -0.000001757 -0.000000498 17 6 -0.000000159 0.000001392 0.000000110 18 6 0.000000303 -0.000000658 -0.000001302 19 6 0.000000299 -0.000001695 -0.000000653 20 6 -0.000000084 0.000001496 0.000000036 21 6 -0.000000522 -0.000002865 0.000003731 22 6 0.000000588 -0.000002515 -0.000001713 23 6 0.000000048 -0.000000046 -0.000000489 24 6 0.000000159 0.000000503 -0.000000947 25 6 -0.000001195 -0.000000536 0.000005260 26 6 0.000000282 -0.000000212 -0.000001028 27 6 -0.000000035 0.000002365 -0.000000639 28 6 0.000000101 0.000000885 -0.000000618 29 6 -0.000000243 0.000003457 -0.000000256 30 6 -0.000000114 0.000002738 -0.000000253 31 6 -0.000000309 0.000003885 0.000000120 32 1 0.000000626 -0.000001800 -0.000002381 33 1 -0.000000262 -0.000001631 0.000001679 34 1 0.000000036 -0.000003198 0.000000777 35 1 0.000000433 0.000002211 -0.000002618 36 1 0.000000618 0.000001338 -0.000003174 37 1 0.000000908 0.000000729 -0.000004424 38 1 -0.000000543 0.000001386 0.000001909 39 1 -0.000000283 0.000002603 0.000000490 40 1 0.000000401 -0.000002920 -0.000001003 41 1 -0.000000238 0.000002757 0.000000239 42 1 -0.000000422 -0.000004248 0.000003136 43 1 0.000000601 -0.000003419 -0.000001704 44 1 -0.000001362 0.000000396 0.000006236 45 1 0.000000397 -0.000001620 -0.000001351 46 1 -0.000000067 0.000002879 -0.000000548 47 1 0.000000118 0.000000349 -0.000000730 48 1 -0.000000349 0.000004890 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000032 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 119 DE= 2.27D-11 DEPred=-1.08D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.82583079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00001 -0.00001 -0.81257 D7 1.30988 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00001 0.00001 -1.01144 D11 1.06432 0.00000 0.00000 0.00001 0.00001 1.06432 D12 3.13146 0.00000 0.00000 0.00001 0.00001 3.13147 D13 1.97095 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16933 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04233 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00004 0.00004 -3.07002 D90 0.07123 0.00000 0.00000 0.00004 0.00004 0.07128 D91 0.07352 0.00000 0.00000 0.00005 0.00005 0.07357 D92 -3.06837 0.00000 0.00000 0.00005 0.00005 -3.06832 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.125236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564438 2.599780 2 9 0 -3.557543 -0.955188 1.729971 3 9 0 -6.923255 -0.957183 -1.512640 4 8 0 -0.782795 0.323007 -1.210289 5 7 0 -2.190470 1.985943 0.815530 6 7 0 1.565187 -1.041343 0.233710 7 7 0 -1.982636 2.729245 -0.292333 8 7 0 -3.806283 3.454643 0.810988 9 7 0 8.666996 0.761057 -1.745552 10 6 0 -1.503976 -0.181574 -0.113332 11 6 0 -0.863020 -1.542985 0.272754 12 6 0 -1.380914 0.814006 1.059671 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470722 -0.935632 15 6 0 0.493435 -1.360968 0.887049 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407208 -0.213352 -1.795956 18 6 0 2.658348 -0.932585 1.061962 19 6 0 -5.260548 -0.969032 0.133877 20 6 0 -4.733950 -0.399457 -2.159452 21 6 0 -3.286266 2.421634 1.449537 22 6 0 2.399022 -1.179767 2.382815 23 6 0 -5.637145 -0.774504 -1.182856 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976675 3.597027 -0.247162 26 6 0 5.120965 -0.528738 1.253749 27 6 0 4.036973 -0.265418 -0.881509 28 6 0 6.333025 -0.185318 0.687629 29 6 0 5.244335 0.078624 -1.459325 30 6 0 6.401068 0.120854 -0.675768 31 6 0 7.651081 0.474209 -1.265732 32 1 0 -1.516355 -1.984671 1.025801 33 1 0 -0.338584 1.115784 1.145171 34 1 0 -1.705197 0.377044 1.998913 35 1 0 -0.101487 -2.047696 -1.677015 36 1 0 -1.756172 -2.607094 -1.386151 37 1 0 -0.393836 -3.444394 -0.632687 38 1 0 -1.026780 1.259130 -1.300736 39 1 0 -2.679453 0.074509 -2.539659 40 1 0 -5.971760 -1.258703 0.891678 41 1 0 -5.066921 -0.258377 -3.176677 42 1 0 -3.653702 1.967997 2.354733 43 1 0 3.073733 -1.158493 3.221084 44 1 0 -3.098680 4.356354 -1.001214 45 1 0 5.086045 -0.768892 2.306774 46 1 0 3.137217 -0.299670 -1.477142 47 1 0 7.227847 -0.154848 1.291979 48 1 0 5.298185 0.315270 -2.512069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518679 4.240064 6.279773 0.000000 5 N 4.941232 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337469 8.666629 3.075647 4.858800 7 N 5.852294 4.488328 6.283997 2.841169 1.350205 8 N 7.008615 4.511431 5.880389 4.799395 2.183564 9 N 9.328493 12.824356 15.686380 9.475069 11.222480 10 C 3.786670 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543404 2.883931 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822549 14 C 3.954059 4.140964 6.358527 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290720 16 C 5.210163 1.351983 3.580556 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251723 9.921506 4.310580 5.664766 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785906 3.399288 5.780880 4.212633 1.338865 22 C 1.710317 5.996441 10.105887 5.029183 5.791506 23 C 7.462299 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066764 5.110333 6.666034 25 C 6.972043 4.996911 6.157739 4.057084 2.083992 26 C 4.692397 8.702019 12.365262 6.453784 7.744207 27 C 4.963131 8.060539 11.000157 4.866673 6.835907 28 C 6.063433 9.975094 13.459788 7.382098 8.796630 29 C 6.277311 9.418781 12.211715 6.037222 8.005571 30 C 6.748423 10.301426 13.394032 7.206557 8.917234 31 C 8.171207 11.689768 14.646539 8.435414 10.172174 32 H 2.788452 2.392100 6.060856 3.295996 4.032917 33 H 3.236871 3.872030 7.397232 2.524681 2.072517 34 H 3.184687 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974481 6.910337 2.510427 5.181397 36 H 4.820705 3.960297 5.425583 3.092552 5.111947 37 H 3.909466 4.667692 7.042290 3.831217 5.900321 38 H 5.131455 4.526936 6.302805 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938942 2.573578 2.603267 5.817682 4.983139 41 H 8.298888 5.180633 2.589078 4.749571 5.408203 42 H 5.648165 2.990750 5.848353 4.863897 2.123798 43 H 2.442510 6.799895 11.062931 6.058442 6.586805 44 H 7.925273 5.990193 6.566781 4.655634 3.121579 45 H 4.421378 8.664815 12.603438 6.928583 7.922159 46 H 4.892388 7.452187 10.081998 3.978119 6.234150 47 H 6.760358 10.823909 14.448644 8.405955 9.670299 48 H 7.097904 9.901156 12.328081 6.218763 8.363254 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589586 10.927042 13.014376 0.000000 10 C 3.206151 2.955338 4.401938 10.344147 0.000000 11 C 2.479790 4.452506 5.824842 10.010164 1.553489 12 C 3.578274 2.420356 3.594054 10.432285 1.543457 13 C 4.636126 3.281042 4.147214 11.760322 1.526419 14 C 2.980712 5.377087 6.881302 10.012107 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505317 4.074046 4.245520 12.877028 2.557949 17 C 5.434135 3.598495 4.517700 12.113562 2.540576 18 C 1.375802 6.064803 7.816790 6.845028 4.389792 19 C 6.826848 4.960203 4.705558 14.159870 3.846171 20 C 6.768927 4.565593 4.953601 13.457468 3.829727 21 C 6.083341 2.197314 1.321087 12.483853 3.520768 22 C 2.309349 6.452574 7.902797 7.752271 4.739254 23 C 7.345164 5.140498 5.021270 14.397326 4.310281 24 C 2.448498 6.838575 8.750978 5.378753 5.505859 25 C 6.509549 1.320303 1.352110 12.077374 4.057656 26 C 3.734541 7.966553 9.785659 4.820136 6.773424 27 C 2.820550 6.749135 8.844211 4.820511 5.594573 28 C 4.865295 8.865958 10.773583 3.501916 7.877826 29 C 4.202003 7.785677 9.922980 3.501749 6.886154 30 C 5.056046 8.788471 10.840416 2.586257 7.930796 31 C 6.448514 9.941891 12.019441 1.159565 9.250576 32 H 3.318611 4.916899 5.905595 10.905047 2.132823 33 H 3.017996 2.715250 4.196056 9.464807 2.150606 34 H 3.977835 3.295395 3.911182 11.034078 2.194111 35 H 2.727897 5.317446 7.084590 9.207609 2.809714 36 H 4.013347 5.451993 6.765725 10.959746 2.750785 37 H 3.219173 6.383882 7.831074 10.051018 3.485418 38 H 3.790118 2.022813 4.123747 9.716750 1.926986 39 H 5.191692 3.547344 4.891001 11.394904 2.708207 40 H 7.568734 5.763569 5.187624 15.010915 4.704396 41 H 7.498575 5.172827 5.592602 13.845859 4.699421 42 H 6.386836 3.221634 2.148615 13.041037 3.915779 43 H 3.348707 7.281859 8.626947 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325231 4.891238 45 H 4.094907 8.304129 9.957365 5.620079 7.044873 46 H 2.438929 6.065557 8.218431 5.636988 4.838864 47 H 5.828509 9.780645 11.619458 3.483766 8.844227 48 H 4.828559 7.985290 10.187724 3.483556 7.229813 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400707 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376859 22 C 3.901949 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155923 6.497111 24 C 4.919832 5.544268 6.993918 5.289856 3.574053 25 C 5.581897 3.464025 3.998325 6.491619 6.157094 26 C 6.148099 6.641917 8.275844 6.581888 4.716048 27 C 5.193692 5.855497 7.017846 5.293072 4.109098 28 C 7.334742 7.787292 9.377829 7.640355 5.960095 29 C 6.552061 7.126013 8.283780 6.557427 5.490806 30 C 7.512326 8.003216 9.385702 7.633652 6.287951 31 C 8.884027 9.332733 10.683531 8.931522 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640879 6.466006 41 H 5.587626 5.716931 3.413998 5.323681 6.974750 42 H 4.944648 2.859099 3.758276 6.230450 5.516779 43 H 4.933408 5.329760 7.130530 5.814566 3.485205 44 H 6.436099 4.443670 4.779954 7.212146 7.011177 45 H 6.334654 6.773654 8.533656 6.910533 4.843370 46 H 4.539809 5.299925 6.186286 4.506470 3.702072 47 H 8.272114 8.666222 10.353247 8.623407 6.853539 48 H 7.012047 7.590549 8.540697 6.864726 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410764 4.182225 6.836624 4.138280 4.804075 22 C 6.631724 7.218614 1.368576 7.985683 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083540 25 C 4.525752 4.135590 7.347426 5.119586 4.766209 26 C 9.090097 9.062554 2.502870 10.451018 10.430053 27 C 8.091878 7.500317 2.474429 9.379231 8.864548 28 C 10.282360 10.051920 3.768525 11.633219 11.429333 29 C 9.407738 8.663011 3.750569 10.676537 10.014236 30 C 10.429462 9.877692 4.258802 11.740386 11.245474 31 C 11.772337 11.092323 5.685474 13.067212 12.447933 32 H 2.762487 3.830824 4.305384 3.980708 4.797047 33 H 4.117811 4.453458 3.631024 5.440120 5.704010 34 H 2.948164 4.200767 4.651186 4.234478 5.202721 35 H 4.557807 3.782427 4.045016 5.573039 4.940562 36 H 3.381298 2.936641 5.318386 4.156246 3.786663 37 H 4.560110 4.568724 4.300797 5.513612 5.517177 38 H 3.949305 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353272 4.695452 7.065877 4.017499 5.210532 43 H 7.544070 8.250247 2.210291 8.889712 9.512425 44 H 5.393286 4.648550 8.085354 5.858485 5.160752 45 H 9.206281 9.448617 2.733142 10.574191 10.794256 46 H 7.338332 6.552754 2.660253 8.577056 7.901315 47 H 11.206773 11.074437 4.640916 12.568377 12.452180 48 H 9.750343 8.750778 4.615147 10.960716 10.063742 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761451 8.801035 0.000000 24 C 7.896395 2.531834 9.738133 0.000000 25 C 2.087147 7.657196 5.202297 8.122598 0.000000 26 C 8.912046 3.017880 11.033329 1.399100 9.211213 27 C 8.141490 3.764934 9.692189 1.398722 8.031945 28 C 9.995372 4.397609 12.129749 2.417550 10.092100 29 C 9.312483 4.943824 10.918373 2.418300 9.024052 30 C 10.181108 5.202204 12.082110 2.792497 10.010472 31 C 11.436377 6.605427 13.347026 4.219188 11.123789 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780978 6.088320 4.662051 3.880037 34 H 2.642336 4.406319 5.187478 5.937517 4.126717 35 H 6.316095 4.846449 5.701642 4.826106 6.494158 36 H 5.972471 5.788610 4.296704 6.344174 6.424798 37 H 6.863825 4.692744 5.909592 5.329501 7.510080 38 H 3.744422 5.590428 5.040339 5.599561 3.221470 39 H 4.668073 7.182956 3.362987 7.318939 4.213314 40 H 4.589985 8.502923 2.156410 9.959655 5.817697 41 H 5.635161 9.353994 2.137022 9.740790 5.274024 42 H 1.077115 6.822366 4.895906 8.238477 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441039 44 H 3.128021 8.504411 5.727347 8.732608 1.077061 45 H 9.000550 2.719319 11.276717 2.156614 9.517946 46 H 7.565189 4.027253 8.792127 2.139464 7.353691 47 H 10.826341 5.055485 13.115517 3.397027 10.980792 48 H 9.686274 5.882191 11.069591 3.398077 9.185480 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702886 5.016039 6.812677 6.247246 7.051852 34 H 6.926196 6.456168 8.163867 7.768170 8.539970 35 H 6.178237 4.575609 7.103726 5.757294 6.927361 36 H 7.653995 6.268863 8.694864 7.498369 8.630580 37 H 6.517110 5.458926 7.590486 6.699550 7.673564 38 H 6.893231 5.304866 7.759301 6.383231 7.540504 39 H 8.694847 6.926427 9.576411 7.997097 9.269957 40 H 11.122612 10.213009 12.353199 11.537610 12.547787 41 H 11.112820 9.388755 12.037315 10.458722 11.743642 42 H 9.189159 8.637586 10.351363 9.863663 10.662753 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824029 8.502509 10.603586 9.386946 10.406277 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370115 3.318767 0.000000 34 H 9.909959 2.561310 1.772638 0.000000 35 H 8.162810 3.051400 4.246005 4.686545 0.000000 36 H 9.899765 2.502486 4.719848 4.512908 1.770738 37 H 8.970892 2.478190 4.894799 4.821658 1.768292 38 H 8.713358 4.021779 2.544922 3.482243 3.454396 39 H 10.416457 4.278496 4.487972 4.651811 3.448741 40 H 13.901051 4.516155 6.118425 4.701617 6.456067 41 H 12.881613 5.766058 6.551631 6.204167 5.486910 42 H 11.964001 4.685926 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596265 5.166212 5.904581 44 H 11.432340 6.842598 4.767222 5.174695 7.102938 45 H 4.570285 6.834522 5.859003 6.894122 6.664563 46 H 4.584599 5.546141 4.578343 5.999156 3.685749 47 H 2.667719 8.937570 7.673782 8.976744 8.131232 48 H 2.667347 8.015249 6.766786 8.330675 5.952930 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061702 4.609042 2.381088 0.000000 40 H 4.977735 6.181761 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206956 6.988948 4.556937 5.337559 4.233854 43 H 6.830303 5.665769 6.565514 8.234416 9.341152 44 H 7.102120 8.264604 3.738352 4.569110 6.585325 45 H 7.989532 6.769627 7.381981 9.192507 11.158739 46 H 5.410891 4.803201 4.449703 5.924745 9.460683 47 H 9.690123 8.521474 8.767005 10.624906 13.251730 48 H 7.718281 7.075752 6.508716 7.981318 11.877481 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392872 7.468862 0.000000 44 H 5.468305 4.156283 9.291933 0.000000 45 H 11.550393 9.158387 2.244360 10.207872 0.000000 46 H 8.378425 8.120478 4.776498 7.796889 4.282069 47 H 13.082083 11.137506 4.688860 11.499862 2.448300 48 H 10.402220 10.322479 6.323702 9.440359 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067634851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669472864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1270 577. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000699 -0.000003361 -0.000002000 2 9 0.000000409 -0.000003325 -0.000000861 3 9 0.000000135 0.000000010 -0.000000514 4 8 -0.000000222 0.000001316 0.000000652 5 7 -0.000000666 -0.000001655 0.000003043 6 7 0.000000247 0.000000077 -0.000001423 7 7 -0.000000643 -0.000000138 0.000003904 8 7 -0.000001029 -0.000002363 0.000005242 9 7 -0.000000386 0.000004815 0.000000366 10 6 0.000000022 -0.000000282 -0.000000005 11 6 0.000000434 -0.000000625 -0.000001852 12 6 -0.000000198 -0.000001851 0.000001295 13 6 0.000000024 -0.000000229 -0.000000092 14 6 0.000000615 0.000001029 -0.000003113 15 6 0.000000467 -0.000000941 -0.000001727 16 6 0.000000191 -0.000001752 -0.000000548 17 6 -0.000000116 0.000001407 0.000000160 18 6 0.000000304 -0.000000701 -0.000001406 19 6 0.000000350 -0.000001699 -0.000000660 20 6 -0.000000131 0.000001506 0.000000017 21 6 -0.000000648 -0.000002796 0.000003647 22 6 0.000000484 -0.000002402 -0.000001583 23 6 0.000000047 -0.000000067 -0.000000405 24 6 0.000000243 0.000000501 -0.000000982 25 6 -0.000001072 -0.000000595 0.000005164 26 6 0.000000208 -0.000000194 -0.000000994 27 6 -0.000000010 0.000002330 -0.000000625 28 6 0.000000099 0.000000920 -0.000000676 29 6 -0.000000169 0.000003446 -0.000000232 30 6 -0.000000119 0.000002753 -0.000000345 31 6 -0.000000345 0.000003889 0.000000112 32 1 0.000000642 -0.000001809 -0.000002391 33 1 -0.000000246 -0.000001623 0.000001649 34 1 0.000000047 -0.000003142 0.000000771 35 1 0.000000407 0.000002187 -0.000002573 36 1 0.000000610 0.000001338 -0.000003176 37 1 0.000000905 0.000000729 -0.000004418 38 1 -0.000000516 0.000001455 0.000001910 39 1 -0.000000273 0.000002610 0.000000462 40 1 0.000000407 -0.000002922 -0.000001025 41 1 -0.000000235 0.000002766 0.000000227 42 1 -0.000000336 -0.000004151 0.000003012 43 1 0.000000597 -0.000003402 -0.000001670 44 1 -0.000001374 0.000000451 0.000006185 45 1 0.000000406 -0.000001594 -0.000001360 46 1 -0.000000062 0.000002858 -0.000000541 47 1 0.000000142 0.000000371 -0.000000705 48 1 -0.000000344 0.000004855 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006185 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000033 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 120 DE= 3.14D-11 DEPred=-1.13D-11 R=-2.79D+00 Trust test=-2.79D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.95586344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00004 -0.00004 -3.07006 D90 0.07128 -0.00000 0.00000 -0.00004 -0.00004 0.07123 D91 0.07357 -0.00000 0.00000 -0.00005 -0.00005 0.07352 D92 -3.06832 -0.00000 0.00000 -0.00005 -0.00005 -3.06837 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.075559D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564424 2.599775 2 9 0 -3.557542 -0.955208 1.729965 3 9 0 -6.923253 -0.957185 -1.512648 4 8 0 -0.782797 0.323026 -1.210281 5 7 0 -2.190483 1.985942 0.815549 6 7 0 1.565191 -1.041340 0.233704 7 7 0 -1.982645 2.729255 -0.292306 8 7 0 -3.806309 3.454627 0.811006 9 7 0 8.667014 0.761015 -1.745556 10 6 0 -1.503979 -0.181566 -0.113329 11 6 0 -0.863017 -1.542978 0.272747 12 6 0 -1.380923 0.814006 1.059682 13 6 0 -2.968598 -0.394081 -0.487067 14 6 0 -0.774499 -2.470705 -0.935647 15 6 0 0.493438 -1.360960 0.887043 16 6 0 -3.929607 -0.773110 0.443005 17 6 0 -3.407209 -0.213334 -1.795955 18 6 0 2.658351 -0.932578 1.061957 19 6 0 -5.260546 -0.969045 0.133869 20 6 0 -4.733951 -0.399441 -2.159453 21 6 0 -3.286288 2.421617 1.449550 22 6 0 2.399022 -1.179752 2.382810 23 6 0 -5.637143 -0.774503 -1.182861 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976694 3.597027 -0.247136 26 6 0 5.120959 -0.528686 1.253757 27 6 0 4.036993 -0.265479 -0.881526 28 6 0 6.333022 -0.185277 0.687637 29 6 0 5.244358 0.078552 -1.459343 30 6 0 6.401080 0.120833 -0.675773 31 6 0 7.651096 0.474176 -1.265737 32 1 0 -1.516350 -1.984671 1.025791 33 1 0 -0.338593 1.115788 1.145186 34 1 0 -1.705205 0.377036 1.998920 35 1 0 -0.101482 -2.047672 -1.677026 36 1 0 -1.756166 -2.607076 -1.386166 37 1 0 -0.393829 -3.444379 -0.632708 38 1 0 -1.026784 1.259150 -1.300720 39 1 0 -2.679455 0.074539 -2.539654 40 1 0 -5.971757 -1.258728 0.891666 41 1 0 -5.066921 -0.258351 -3.176677 42 1 0 -3.653726 1.967970 2.354740 43 1 0 3.073733 -1.158478 3.221080 44 1 0 -3.098699 4.356360 -1.001183 45 1 0 5.086029 -0.768788 2.306793 46 1 0 3.137246 -0.299769 -1.477170 47 1 0 7.227836 -0.154766 1.291999 48 1 0 5.298218 0.315150 -2.512097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518671 4.240064 6.279774 0.000000 5 N 4.941220 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337473 8.666631 3.075652 4.858813 7 N 5.852281 4.488335 6.284001 2.841171 1.350205 8 N 7.008605 4.511432 5.880373 4.799391 2.183564 9 N 9.328493 12.824369 15.686391 9.475087 11.222519 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543393 2.883934 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411433 2.822548 14 C 3.954065 4.140959 6.358525 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977138 4.290722 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251726 9.921508 4.310581 5.664773 19 C 6.520912 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785897 3.399288 5.780868 4.212630 1.338865 22 C 1.710317 5.996439 10.105886 5.029177 5.791501 23 C 7.462298 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626058 11.066768 5.110340 6.666051 25 C 6.972030 4.996915 6.157734 4.057082 2.083992 26 C 4.692396 8.702016 12.365260 6.453777 7.744196 27 C 4.963133 8.060557 11.000171 4.866703 6.835965 28 C 6.063432 9.975095 13.459789 7.382097 8.796629 29 C 6.277313 9.418800 12.211730 6.037251 8.005631 30 C 6.748423 10.301437 13.394041 7.206572 8.917266 31 C 8.171208 11.689780 14.646549 8.435430 10.172210 32 H 2.788453 2.392096 6.060858 3.295995 4.032917 33 H 3.236857 3.872031 7.397232 2.524681 2.072516 34 H 3.184678 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910336 2.510428 5.181399 36 H 4.820709 3.960290 5.425580 3.092552 5.111945 37 H 3.909477 4.667684 7.042287 3.831217 5.900321 38 H 5.131443 4.526938 6.302808 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329440 3.892292 40 H 6.938939 2.573578 2.603267 5.817683 4.983143 41 H 8.298886 5.180634 2.589078 4.749571 5.408198 42 H 5.648157 2.990747 5.848335 4.863893 2.123798 43 H 2.442509 6.799893 11.062930 6.058435 6.586799 44 H 7.925260 5.990198 6.566778 4.655632 3.121579 45 H 4.421377 8.664803 12.603431 6.928564 7.922119 46 H 4.892392 7.452214 10.082018 3.978171 6.234238 47 H 6.760356 10.823904 14.448641 8.405946 9.670282 48 H 7.097906 9.901182 12.328102 6.218805 8.363338 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589587 10.927083 13.014428 0.000000 10 C 3.206157 2.955340 4.401933 10.344163 0.000000 11 C 2.479790 4.452508 5.824838 10.010166 1.553489 12 C 3.578286 2.420356 3.594053 10.432315 1.543457 13 C 4.636130 3.281046 4.147205 11.760336 1.526419 14 C 2.980707 5.377089 6.881295 10.012099 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505321 4.074052 4.245514 12.877041 2.557949 17 C 5.434139 3.598495 4.517683 12.113577 2.540576 18 C 1.375802 6.064808 7.816800 6.845028 4.389795 19 C 6.826850 4.960210 4.705549 14.159882 3.846171 20 C 6.768930 4.565594 4.953583 13.457481 3.829727 21 C 6.083354 2.197314 1.321087 12.483898 3.520764 22 C 2.309349 6.452565 7.902795 7.752271 4.739251 23 C 7.345167 5.140502 5.021255 14.397338 4.310281 24 C 2.448499 6.838590 8.750999 5.378753 5.505866 25 C 6.509560 1.320303 1.352110 12.077423 4.057654 26 C 3.734543 7.966536 9.785650 4.820136 6.773420 27 C 2.820550 6.749197 8.844277 4.820511 5.594599 28 C 4.865297 8.865953 10.773586 3.501916 7.877826 29 C 4.202004 7.785742 9.923051 3.501749 6.886179 30 C 5.056048 8.788502 10.840456 2.586257 7.930810 31 C 6.448516 9.941928 12.019488 1.159565 9.250591 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018012 2.715248 4.196058 9.464841 2.150607 34 H 3.977847 3.295395 3.911182 11.034104 2.194111 35 H 2.727892 5.317448 7.084585 9.207602 2.809715 36 H 4.013343 5.451995 6.765714 10.959739 2.750784 37 H 3.219165 6.383883 7.831067 10.051001 3.485418 38 H 3.790125 2.022815 4.123744 9.716776 1.926986 39 H 5.191697 3.547342 4.890983 11.394920 2.708208 40 H 7.568736 5.763576 5.187618 15.010927 4.704396 41 H 7.498578 5.172827 5.592581 13.845872 4.699421 42 H 6.386849 3.221634 2.148615 13.041081 3.915774 43 H 3.348707 7.281848 8.626944 7.722481 5.747006 44 H 7.239612 2.096557 2.144263 12.325283 4.891236 45 H 4.094910 8.304082 9.957324 5.620079 7.044858 46 H 2.438928 6.065655 8.218528 5.636988 4.838904 47 H 5.828511 9.780622 11.619442 3.483766 8.844221 48 H 4.828559 7.985384 10.187824 3.483556 7.229848 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876371 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793236 2.523257 3.432137 5.994419 5.376861 22 C 3.901948 4.473670 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544282 6.993923 5.289852 3.574053 25 C 5.581895 3.464024 3.998322 6.491616 6.157094 26 C 6.148101 6.641909 8.275840 6.581896 4.716049 27 C 5.193693 5.855543 7.017866 5.293053 4.109099 28 C 7.334744 7.787293 9.377829 7.640360 5.960096 29 C 6.552063 7.126060 8.283801 6.557409 5.490807 30 C 7.512328 8.003241 9.385714 7.633646 6.287952 31 C 8.884029 9.332761 10.683544 8.931514 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161219 3.517204 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897206 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640873 6.466005 41 H 5.587629 5.716928 3.413998 5.323684 6.974751 42 H 4.944644 2.859099 3.758265 6.230444 5.516782 43 H 4.933407 5.329755 7.130527 5.814568 3.485204 44 H 6.436098 4.443669 4.779951 7.212144 7.011176 45 H 6.334656 6.773624 8.533644 6.910552 4.843372 46 H 4.539810 5.299996 6.186318 4.506435 3.702073 47 H 8.272116 8.666211 10.353242 8.623418 6.853540 48 H 7.012048 7.590612 8.540727 6.864699 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410758 4.182211 6.836635 4.138273 4.804060 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715250 1.466499 9.231322 9.083544 25 C 4.525752 4.135581 7.347433 5.119586 4.766200 26 C 9.090094 9.062552 2.502870 10.451015 10.430051 27 C 8.091896 7.500336 2.474430 9.379247 8.864564 28 C 10.282361 10.051921 3.768526 11.633219 11.429334 29 C 9.407757 8.663032 3.750569 10.676554 10.014254 30 C 10.429472 9.877703 4.258803 11.740396 11.245484 31 C 11.772349 11.092336 5.685475 13.067222 12.447945 32 H 2.762486 3.830827 4.305384 3.980707 4.797050 33 H 4.117811 4.453457 3.631033 5.440121 5.704009 34 H 2.948164 4.200766 4.651194 4.234478 5.202719 35 H 4.557804 3.782429 4.045014 5.573035 4.940563 36 H 3.381292 2.936643 5.318384 4.156240 3.786664 37 H 4.560105 4.568726 4.300794 5.513607 5.517178 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353262 4.695437 7.065889 4.017486 5.210514 43 H 7.544069 8.250245 2.210291 8.889711 9.512423 44 H 5.393288 4.648542 8.085359 5.858487 5.160744 45 H 9.206270 9.448606 2.733142 10.574182 10.794247 46 H 7.338360 6.552784 2.660254 8.577079 7.901340 47 H 11.206768 11.074433 4.640916 12.568373 12.452177 48 H 9.750369 8.750807 4.615148 10.960739 10.063767 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761438 8.801034 0.000000 24 C 7.896416 2.531834 9.738137 0.000000 25 C 2.087146 7.657190 5.202293 8.122616 0.000000 26 C 8.912039 3.017878 11.033327 1.399100 9.211199 27 C 8.141550 3.764935 9.692204 1.398722 8.032012 28 C 9.995376 4.397607 12.129749 2.417551 10.092098 29 C 9.312547 4.943825 10.918389 2.418300 9.024124 30 C 10.181145 5.202204 12.082119 2.792497 10.010510 31 C 11.436419 6.605427 13.347036 4.219188 11.123834 32 H 4.767350 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780972 6.088320 4.662069 3.880037 34 H 2.642337 4.406318 5.187477 5.937531 4.126717 35 H 6.316091 4.846450 5.701641 4.826102 6.494156 36 H 5.972463 5.788612 4.296701 6.344171 6.424793 37 H 6.863820 4.692750 5.909590 5.329494 7.510077 38 H 3.744419 5.590419 5.040342 5.599569 3.221468 39 H 4.668058 7.182954 3.362987 7.318945 4.213302 40 H 4.589980 8.502923 2.156410 9.959660 5.817699 41 H 5.635145 9.353993 2.137023 9.740794 5.274012 42 H 1.077115 6.822368 4.895889 8.238499 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441031 44 H 3.128021 8.504404 5.727344 8.732625 1.077061 45 H 9.000513 2.719316 11.276708 2.156614 9.517899 46 H 7.565277 4.027256 8.792149 2.139464 7.353793 47 H 10.826327 5.055483 13.115513 3.397027 10.980770 48 H 9.686362 5.882193 11.069614 3.398077 9.185584 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702876 5.016096 6.812677 6.247302 7.051881 34 H 6.926191 6.456209 8.163869 7.768211 8.539993 35 H 6.178244 4.575588 7.103731 5.757275 6.927354 36 H 7.654002 6.268846 8.694869 7.498353 8.630574 37 H 6.517124 5.458891 7.590493 6.699516 7.673550 38 H 6.893219 5.304908 7.759297 6.383275 7.540523 39 H 8.694844 6.926447 9.576412 7.997119 9.269969 40 H 11.122609 10.213023 12.353199 11.537626 12.547795 41 H 11.112818 9.388771 12.037316 10.458739 11.743652 42 H 9.189155 8.637643 10.351370 9.863724 10.662789 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824012 8.502577 10.603582 9.387021 10.406315 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370147 3.318767 0.000000 34 H 9.909984 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246008 4.686547 0.000000 36 H 9.899758 2.502486 4.719849 4.512907 1.770738 37 H 8.970876 2.478189 4.894801 4.821658 1.768292 38 H 8.713381 4.021779 2.544920 3.482242 3.454397 39 H 10.416471 4.278499 4.487971 4.651809 3.448746 40 H 13.901061 4.516153 6.118426 4.701617 6.456063 41 H 12.881625 5.766062 6.551629 6.204165 5.486912 42 H 11.964042 4.685921 3.630337 2.540554 6.708127 43 H 6.614329 5.154682 4.596258 5.166209 5.904583 44 H 11.432386 6.842597 4.767221 5.174695 7.102936 45 H 4.570285 6.834526 5.858966 6.894096 6.664581 46 H 4.584599 5.546139 4.578429 5.999216 3.685710 47 H 2.667719 8.937573 7.673767 8.976734 8.131242 48 H 2.667347 8.015246 6.766860 8.330729 5.952901 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061708 4.609047 2.381088 0.000000 40 H 4.977728 6.181754 5.966492 4.938706 0.000000 41 H 4.436613 6.201640 4.705819 2.493313 4.286128 42 H 6.206945 6.988942 4.556934 5.337545 4.233844 43 H 6.830306 5.665775 6.565504 8.234413 9.341151 44 H 7.102116 8.264601 3.738351 4.569097 6.585329 45 H 7.989549 6.769660 7.381949 9.192497 11.158731 46 H 5.410862 4.803141 4.449776 5.924777 9.460704 47 H 9.690133 8.521492 8.766989 10.624902 13.251727 48 H 7.718255 7.075702 6.508781 7.981349 11.877502 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392871 7.468864 0.000000 44 H 5.468293 4.156282 9.291924 0.000000 45 H 11.550385 9.158355 2.244352 10.207822 0.000000 46 H 8.378448 8.120559 4.776502 7.796994 4.282069 47 H 13.082080 11.137496 4.688855 11.499837 2.448299 48 H 10.402244 10.322560 6.323705 9.440470 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900750 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063200128 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665038076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2272. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 1296 812. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000609 -0.000003148 -0.000002043 2 9 0.000000397 -0.000003354 -0.000000775 3 9 0.000000096 0.000000007 -0.000000535 4 8 -0.000000238 0.000001444 0.000000614 5 7 -0.000000386 -0.000001792 0.000002893 6 7 0.000000330 0.000000194 -0.000001361 7 7 -0.000001043 -0.000000237 0.000003985 8 7 -0.000000876 -0.000002006 0.000004907 9 7 -0.000000423 0.000004833 0.000000378 10 6 0.000000009 -0.000000301 0.000000053 11 6 0.000000454 -0.000000607 -0.000001837 12 6 -0.000000137 -0.000001787 0.000001385 13 6 0.000000068 -0.000000199 -0.000000170 14 6 0.000000590 0.000001004 -0.000003070 15 6 0.000000430 -0.000001150 -0.000001729 16 6 0.000000276 -0.000001713 -0.000000552 17 6 -0.000000142 0.000001396 0.000000142 18 6 0.000000365 -0.000000608 -0.000001299 19 6 0.000000171 -0.000001711 -0.000000723 20 6 -0.000000083 0.000001498 0.000000032 21 6 -0.000000558 -0.000002979 0.000003663 22 6 0.000000570 -0.000002571 -0.000001723 23 6 0.000000133 -0.000000050 -0.000000398 24 6 0.000000120 0.000000492 -0.000000983 25 6 -0.000001106 -0.000000489 0.000005214 26 6 0.000000268 -0.000000199 -0.000001068 27 6 -0.000000052 0.000002340 -0.000000540 28 6 0.000000072 0.000000895 -0.000000687 29 6 -0.000000189 0.000003463 -0.000000233 30 6 -0.000000126 0.000002735 -0.000000210 31 6 -0.000000214 0.000003893 0.000000050 32 1 0.000000631 -0.000001814 -0.000002364 33 1 -0.000000253 -0.000001636 0.000001647 34 1 0.000000036 -0.000003182 0.000000803 35 1 0.000000421 0.000002211 -0.000002602 36 1 0.000000593 0.000001328 -0.000003194 37 1 0.000000916 0.000000717 -0.000004427 38 1 -0.000000499 0.000001406 0.000001890 39 1 -0.000000280 0.000002596 0.000000479 40 1 0.000000423 -0.000002918 -0.000000999 41 1 -0.000000238 0.000002757 0.000000255 42 1 -0.000000438 -0.000004249 0.000003149 43 1 0.000000594 -0.000003416 -0.000001701 44 1 -0.000001379 0.000000413 0.000006239 45 1 0.000000394 -0.000001625 -0.000001335 46 1 -0.000000086 0.000002878 -0.000000556 47 1 0.000000121 0.000000352 -0.000000736 48 1 -0.000000343 0.000004889 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000033 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= -3.00D-11 DEPred=-1.08D-11 R= 2.79D+00 Trust test= 2.79D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.99321694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96123 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00004 0.00004 -3.07002 D90 0.07123 0.00000 0.00000 0.00004 0.00004 0.07128 D91 0.07352 0.00000 0.00000 0.00005 0.00005 0.07357 D92 -3.06837 0.00000 0.00000 0.00005 0.00005 -3.06832 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.096687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564438 2.599780 2 9 0 -3.557543 -0.955187 1.729971 3 9 0 -6.923255 -0.957182 -1.512640 4 8 0 -0.782795 0.323006 -1.210289 5 7 0 -2.190470 1.985943 0.815530 6 7 0 1.565187 -1.041343 0.233711 7 7 0 -1.982635 2.729244 -0.292333 8 7 0 -3.806282 3.454644 0.810988 9 7 0 8.666995 0.761058 -1.745552 10 6 0 -1.503976 -0.181574 -0.113332 11 6 0 -0.863020 -1.542986 0.272754 12 6 0 -1.380914 0.814006 1.059671 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470722 -0.935632 15 6 0 0.493435 -1.360968 0.887049 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407208 -0.213352 -1.795956 18 6 0 2.658348 -0.932585 1.061962 19 6 0 -5.260548 -0.969032 0.133877 20 6 0 -4.733950 -0.399457 -2.159452 21 6 0 -3.286266 2.421634 1.449537 22 6 0 2.399022 -1.179767 2.382815 23 6 0 -5.637145 -0.774503 -1.182856 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976675 3.597027 -0.247162 26 6 0 5.120965 -0.528739 1.253749 27 6 0 4.036973 -0.265418 -0.881508 28 6 0 6.333024 -0.185318 0.687629 29 6 0 5.244335 0.078624 -1.459325 30 6 0 6.401068 0.120855 -0.675768 31 6 0 7.651081 0.474209 -1.265732 32 1 0 -1.516355 -1.984671 1.025801 33 1 0 -0.338583 1.115783 1.145171 34 1 0 -1.705197 0.377044 1.998913 35 1 0 -0.101487 -2.047696 -1.677015 36 1 0 -1.756172 -2.607094 -1.386151 37 1 0 -0.393837 -3.444395 -0.632687 38 1 0 -1.026780 1.259130 -1.300737 39 1 0 -2.679453 0.074509 -2.539659 40 1 0 -5.971760 -1.258703 0.891678 41 1 0 -5.066920 -0.258377 -3.176677 42 1 0 -3.653702 1.967998 2.354734 43 1 0 3.073733 -1.158493 3.221084 44 1 0 -3.098679 4.356354 -1.001215 45 1 0 5.086045 -0.768893 2.306773 46 1 0 3.137217 -0.299669 -1.477141 47 1 0 7.227847 -0.154848 1.291979 48 1 0 5.298185 0.315271 -2.512069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518679 4.240064 6.279773 0.000000 5 N 4.941232 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337469 8.666629 3.075647 4.858799 7 N 5.852295 4.488328 6.283997 2.841169 1.350205 8 N 7.008615 4.511431 5.880389 4.799395 2.183564 9 N 9.328493 12.824355 15.686379 9.475069 11.222479 10 C 3.786671 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543404 2.883931 6.361716 2.398238 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822549 14 C 3.954059 4.140965 6.358527 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290720 16 C 5.210164 1.351983 3.580556 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251723 9.921506 4.310580 5.664765 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785906 3.399288 5.780881 4.212633 1.338865 22 C 1.710317 5.996441 10.105887 5.029183 5.791505 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626052 11.066764 5.110333 6.666033 25 C 6.972043 4.996910 6.157739 4.057084 2.083992 26 C 4.692397 8.702019 12.365262 6.453784 7.744206 27 C 4.963131 8.060538 11.000157 4.866672 6.835906 28 C 6.063433 9.975094 13.459788 7.382098 8.796629 29 C 6.277311 9.418781 12.211715 6.037221 8.005570 30 C 6.748423 10.301426 13.394032 7.206557 8.917233 31 C 8.171207 11.689768 14.646539 8.435413 10.172173 32 H 2.788452 2.392100 6.060856 3.295996 4.032917 33 H 3.236871 3.872030 7.397232 2.524681 2.072517 34 H 3.184688 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974481 6.910337 2.510427 5.181397 36 H 4.820705 3.960297 5.425583 3.092552 5.111947 37 H 3.909466 4.667692 7.042290 3.831217 5.900321 38 H 5.131455 4.526936 6.302805 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938942 2.573578 2.603267 5.817682 4.983139 41 H 8.298888 5.180633 2.589078 4.749571 5.408203 42 H 5.648165 2.990750 5.848353 4.863897 2.123798 43 H 2.442510 6.799895 11.062931 6.058442 6.586805 44 H 7.925273 5.990193 6.566780 4.655634 3.121579 45 H 4.421378 8.664815 12.603438 6.928583 7.922159 46 H 4.892388 7.452187 10.081998 3.978119 6.234149 47 H 6.760358 10.823909 14.448644 8.405954 9.670299 48 H 7.097904 9.901156 12.328081 6.218762 8.363253 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589586 10.927041 13.014375 0.000000 10 C 3.206151 2.955338 4.401938 10.344146 0.000000 11 C 2.479790 4.452506 5.824842 10.010163 1.553489 12 C 3.578273 2.420356 3.594054 10.432285 1.543457 13 C 4.636126 3.281042 4.147214 11.760321 1.526419 14 C 2.980712 5.377087 6.881302 10.012108 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505317 4.074046 4.245520 12.877027 2.557949 17 C 5.434135 3.598495 4.517700 12.113562 2.540576 18 C 1.375802 6.064803 7.816790 6.845028 4.389792 19 C 6.826848 4.960203 4.705558 14.159870 3.846171 20 C 6.768927 4.565593 4.953602 13.457468 3.829727 21 C 6.083341 2.197314 1.321087 12.483852 3.520768 22 C 2.309349 6.452574 7.902797 7.752271 4.739254 23 C 7.345164 5.140498 5.021270 14.397326 4.310281 24 C 2.448498 6.838575 8.750977 5.378753 5.505858 25 C 6.509548 1.320303 1.352110 12.077373 4.057656 26 C 3.734541 7.966552 9.785658 4.820136 6.773424 27 C 2.820550 6.749134 8.844210 4.820511 5.594573 28 C 4.865295 8.865957 10.773583 3.501916 7.877825 29 C 4.202003 7.785676 9.922979 3.501749 6.886153 30 C 5.056046 8.788470 10.840415 2.586257 7.930796 31 C 6.448514 9.941890 12.019440 1.159565 9.250576 32 H 3.318611 4.916899 5.905595 10.905047 2.132823 33 H 3.017995 2.715250 4.196056 9.464806 2.150606 34 H 3.977835 3.295395 3.911182 11.034077 2.194111 35 H 2.727897 5.317446 7.084590 9.207609 2.809714 36 H 4.013347 5.451993 6.765725 10.959746 2.750785 37 H 3.219173 6.383882 7.831074 10.051019 3.485418 38 H 3.790118 2.022813 4.123748 9.716749 1.926986 39 H 5.191692 3.547344 4.891002 11.394904 2.708207 40 H 7.568734 5.763569 5.187624 15.010915 4.704396 41 H 7.498575 5.172827 5.592603 13.845859 4.699421 42 H 6.386836 3.221634 2.148615 13.041036 3.915779 43 H 3.348707 7.281859 8.626947 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325230 4.891238 45 H 4.094907 8.304129 9.957365 5.620079 7.044873 46 H 2.438929 6.065556 8.218429 5.636988 4.838863 47 H 5.828509 9.780645 11.619457 3.483766 8.844227 48 H 4.828559 7.985288 10.187722 3.483556 7.229812 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400707 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376859 22 C 3.901949 4.473673 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155923 6.497111 24 C 4.919832 5.544267 6.993917 5.289856 3.574053 25 C 5.581897 3.464025 3.998325 6.491619 6.157094 26 C 6.148099 6.641917 8.275843 6.581888 4.716048 27 C 5.193692 5.855496 7.017845 5.293073 4.109098 28 C 7.334742 7.787292 9.377828 7.640355 5.960094 29 C 6.552061 7.126013 8.283779 6.557428 5.490806 30 C 7.512326 8.003215 9.385702 7.633652 6.287951 31 C 8.884027 9.332733 10.683531 8.931522 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625486 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640879 6.466006 41 H 5.587626 5.716931 3.413997 5.323681 6.974750 42 H 4.944648 2.859099 3.758276 6.230451 5.516779 43 H 4.933408 5.329760 7.130530 5.814565 3.485205 44 H 6.436099 4.443670 4.779954 7.212146 7.011177 45 H 6.334654 6.773654 8.533656 6.910533 4.843370 46 H 4.539809 5.299924 6.186286 4.506470 3.702072 47 H 8.272114 8.666222 10.353246 8.623408 6.853539 48 H 7.012047 7.590548 8.540697 6.864727 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410764 4.182225 6.836624 4.138281 4.804076 22 C 6.631724 7.218614 1.368576 7.985683 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083540 25 C 4.525752 4.135591 7.347426 5.119586 4.766209 26 C 9.090097 9.062554 2.502870 10.451018 10.430053 27 C 8.091878 7.500317 2.474429 9.379231 8.864547 28 C 10.282360 10.051920 3.768525 11.633218 11.429333 29 C 9.407738 8.663011 3.750569 10.676537 10.014236 30 C 10.429461 9.877691 4.258802 11.740386 11.245473 31 C 11.772337 11.092323 5.685474 13.067211 12.447932 32 H 2.762487 3.830824 4.305384 3.980708 4.797047 33 H 4.117811 4.453458 3.631024 5.440120 5.704011 34 H 2.948164 4.200767 4.651186 4.234478 5.202721 35 H 4.557807 3.782427 4.045016 5.573039 4.940562 36 H 3.381298 2.936641 5.318386 4.156246 3.786663 37 H 4.560110 4.568724 4.300797 5.513612 5.517177 38 H 3.949305 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353272 4.695453 7.065876 4.017500 5.210532 43 H 7.544071 8.250247 2.210291 8.889712 9.512425 44 H 5.393286 4.648550 8.085353 5.858485 5.160752 45 H 9.206281 9.448617 2.733142 10.574192 10.794256 46 H 7.338332 6.552754 2.660253 8.577056 7.901315 47 H 11.206773 11.074437 4.640916 12.568377 12.452180 48 H 9.750343 8.750778 4.615147 10.960716 10.063742 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761451 8.801035 0.000000 24 C 7.896394 2.531834 9.738133 0.000000 25 C 2.087147 7.657196 5.202297 8.122597 0.000000 26 C 8.912045 3.017881 11.033329 1.399100 9.211213 27 C 8.141489 3.764934 9.692189 1.398722 8.031944 28 C 9.995371 4.397609 12.129748 2.417550 10.092099 29 C 9.312482 4.943824 10.918373 2.418300 9.024051 30 C 10.181107 5.202204 12.082109 2.792497 10.010471 31 C 11.436376 6.605427 13.347025 4.219188 11.123788 32 H 4.767354 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780978 6.088320 4.662050 3.880037 34 H 2.642336 4.406319 5.187478 5.937517 4.126717 35 H 6.316095 4.846449 5.701642 4.826106 6.494158 36 H 5.972471 5.788610 4.296704 6.344174 6.424798 37 H 6.863825 4.692744 5.909592 5.329502 7.510080 38 H 3.744422 5.590428 5.040339 5.599561 3.221470 39 H 4.668073 7.182956 3.362987 7.318939 4.213314 40 H 4.589985 8.502924 2.156410 9.959655 5.817697 41 H 5.635162 9.353994 2.137022 9.740789 5.274024 42 H 1.077115 6.822366 4.895906 8.238477 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441039 44 H 3.128021 8.504411 5.727347 8.732607 1.077061 45 H 9.000550 2.719319 11.276717 2.156614 9.517946 46 H 7.565188 4.027253 8.792127 2.139464 7.353690 47 H 10.826340 5.055485 13.115517 3.397027 10.980791 48 H 9.686272 5.882191 11.069591 3.398077 9.185479 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702886 5.016038 6.812676 6.247246 7.051851 34 H 6.926196 6.456168 8.163867 7.768170 8.539970 35 H 6.178237 4.575609 7.103726 5.757294 6.927361 36 H 7.653995 6.268863 8.694864 7.498369 8.630580 37 H 6.517110 5.458927 7.590486 6.699550 7.673564 38 H 6.893231 5.304865 7.759301 6.383230 7.540503 39 H 8.694847 6.926427 9.576411 7.997096 9.269956 40 H 11.122612 10.213008 12.353199 11.537610 12.547786 41 H 11.112820 9.388755 12.037315 10.458722 11.743642 42 H 9.189158 8.637586 10.351363 9.863662 10.662752 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824029 8.502508 10.603585 9.386944 10.406275 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370114 3.318767 0.000000 34 H 9.909959 2.561310 1.772638 0.000000 35 H 8.162810 3.051400 4.246005 4.686545 0.000000 36 H 9.899765 2.502486 4.719848 4.512908 1.770738 37 H 8.970892 2.478190 4.894799 4.821658 1.768292 38 H 8.713358 4.021779 2.544922 3.482243 3.454396 39 H 10.416457 4.278495 4.487972 4.651811 3.448741 40 H 13.901050 4.516155 6.118425 4.701617 6.456067 41 H 12.881613 5.766058 6.551631 6.204167 5.486910 42 H 11.964000 4.685926 3.630333 2.540554 6.708132 43 H 6.614329 5.154682 4.596265 5.166212 5.904581 44 H 11.432338 6.842598 4.767222 5.174695 7.102938 45 H 4.570285 6.834522 5.859003 6.894122 6.664563 46 H 4.584599 5.546141 4.578342 5.999156 3.685750 47 H 2.667719 8.937571 7.673781 8.976744 8.131232 48 H 2.667347 8.015249 6.766785 8.330674 5.952930 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061702 4.609041 2.381088 0.000000 40 H 4.977735 6.181761 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206956 6.988948 4.556937 5.337560 4.233854 43 H 6.830303 5.665769 6.565514 8.234416 9.341152 44 H 7.102120 8.264604 3.738352 4.569110 6.585325 45 H 7.989532 6.769627 7.381981 9.192507 11.158740 46 H 5.410891 4.803201 4.449702 5.924744 9.460682 47 H 9.690123 8.521474 8.767005 10.624906 13.251730 48 H 7.718281 7.075752 6.508715 7.981317 11.877480 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392872 7.468861 0.000000 44 H 5.468305 4.156283 9.291933 0.000000 45 H 11.550392 9.158387 2.244360 10.207872 0.000000 46 H 8.378424 8.120477 4.776498 7.796888 4.282069 47 H 13.082083 11.137505 4.688860 11.499862 2.448300 48 H 10.402220 10.322477 6.323702 9.440358 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067771196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669609211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 126. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2397 768. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000703 -0.000003361 -0.000001996 2 9 0.000000406 -0.000003323 -0.000000879 3 9 0.000000129 0.000000009 -0.000000517 4 8 -0.000000222 0.000001318 0.000000649 5 7 -0.000000669 -0.000001662 0.000003050 6 7 0.000000265 0.000000072 -0.000001434 7 7 -0.000000648 -0.000000145 0.000003908 8 7 -0.000001036 -0.000002366 0.000005237 9 7 -0.000000381 0.000004815 0.000000363 10 6 0.000000020 -0.000000275 -0.000000007 11 6 0.000000431 -0.000000633 -0.000001858 12 6 -0.000000204 -0.000001845 0.000001295 13 6 0.000000014 -0.000000231 -0.000000087 14 6 0.000000614 0.000001028 -0.000003113 15 6 0.000000452 -0.000000939 -0.000001716 16 6 0.000000195 -0.000001753 -0.000000535 17 6 -0.000000111 0.000001408 0.000000160 18 6 0.000000309 -0.000000695 -0.000001394 19 6 0.000000361 -0.000001699 -0.000000652 20 6 -0.000000125 0.000001508 0.000000010 21 6 -0.000000636 -0.000002794 0.000003639 22 6 0.000000481 -0.000002403 -0.000001588 23 6 0.000000044 -0.000000069 -0.000000398 24 6 0.000000238 0.000000502 -0.000000988 25 6 -0.000001071 -0.000000583 0.000005168 26 6 0.000000208 -0.000000194 -0.000000991 27 6 -0.000000006 0.000002331 -0.000000628 28 6 0.000000102 0.000000921 -0.000000674 29 6 -0.000000176 0.000003445 -0.000000231 30 6 -0.000000119 0.000002754 -0.000000348 31 6 -0.000000349 0.000003889 0.000000113 32 1 0.000000642 -0.000001808 -0.000002391 33 1 -0.000000242 -0.000001624 0.000001649 34 1 0.000000047 -0.000003142 0.000000769 35 1 0.000000407 0.000002188 -0.000002574 36 1 0.000000610 0.000001338 -0.000003176 37 1 0.000000905 0.000000729 -0.000004418 38 1 -0.000000517 0.000001451 0.000001914 39 1 -0.000000273 0.000002610 0.000000462 40 1 0.000000407 -0.000002922 -0.000001026 41 1 -0.000000236 0.000002767 0.000000224 42 1 -0.000000335 -0.000004150 0.000003011 43 1 0.000000595 -0.000003403 -0.000001672 44 1 -0.000001375 0.000000451 0.000006185 45 1 0.000000406 -0.000001595 -0.000001359 46 1 -0.000000059 0.000002859 -0.000000539 47 1 0.000000142 0.000000370 -0.000000705 48 1 -0.000000344 0.000004854 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006185 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000033 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= 2.05D-11 DEPred=-1.10D-11 R=-1.87D+00 Trust test=-1.87D+00 RLast= 9.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.97505443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003370 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00004 -0.00004 -3.07006 D90 0.07128 -0.00000 0.00000 -0.00004 -0.00004 0.07123 D91 0.07357 -0.00000 0.00000 -0.00005 -0.00005 0.07352 D92 -3.06832 -0.00000 0.00000 -0.00005 -0.00005 -3.06837 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.075266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564424 2.599775 2 9 0 -3.557542 -0.955208 1.729965 3 9 0 -6.923253 -0.957185 -1.512648 4 8 0 -0.782797 0.323026 -1.210281 5 7 0 -2.190483 1.985942 0.815548 6 7 0 1.565191 -1.041340 0.233704 7 7 0 -1.982646 2.729255 -0.292307 8 7 0 -3.806309 3.454627 0.811006 9 7 0 8.667014 0.761015 -1.745556 10 6 0 -1.503979 -0.181566 -0.113329 11 6 0 -0.863017 -1.542978 0.272747 12 6 0 -1.380922 0.814006 1.059682 13 6 0 -2.968598 -0.394081 -0.487067 14 6 0 -0.774499 -2.470705 -0.935646 15 6 0 0.493438 -1.360960 0.887043 16 6 0 -3.929607 -0.773110 0.443005 17 6 0 -3.407209 -0.213334 -1.795955 18 6 0 2.658351 -0.932578 1.061957 19 6 0 -5.260546 -0.969045 0.133869 20 6 0 -4.733951 -0.399441 -2.159453 21 6 0 -3.286288 2.421617 1.449550 22 6 0 2.399022 -1.179752 2.382810 23 6 0 -5.637143 -0.774503 -1.182861 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976694 3.597027 -0.247136 26 6 0 5.120959 -0.528687 1.253757 27 6 0 4.036993 -0.265478 -0.881526 28 6 0 6.333022 -0.185277 0.687637 29 6 0 5.244358 0.078552 -1.459343 30 6 0 6.401080 0.120833 -0.675773 31 6 0 7.651096 0.474176 -1.265737 32 1 0 -1.516350 -1.984671 1.025791 33 1 0 -0.338593 1.115788 1.145186 34 1 0 -1.705205 0.377036 1.998920 35 1 0 -0.101482 -2.047672 -1.677026 36 1 0 -1.756166 -2.607076 -1.386166 37 1 0 -0.393829 -3.444379 -0.632708 38 1 0 -1.026784 1.259150 -1.300720 39 1 0 -2.679455 0.074539 -2.539654 40 1 0 -5.971757 -1.258728 0.891666 41 1 0 -5.066921 -0.258351 -3.176676 42 1 0 -3.653726 1.967970 2.354741 43 1 0 3.073733 -1.158478 3.221080 44 1 0 -3.098699 4.356360 -1.001183 45 1 0 5.086029 -0.768789 2.306793 46 1 0 3.137245 -0.299768 -1.477170 47 1 0 7.227836 -0.154767 1.291998 48 1 0 5.298218 0.315151 -2.512097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518671 4.240064 6.279774 0.000000 5 N 4.941220 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075652 4.858813 7 N 5.852281 4.488335 6.284001 2.841171 1.350205 8 N 7.008605 4.511432 5.880373 4.799391 2.183564 9 N 9.328493 12.824369 15.686391 9.475087 11.222519 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543393 2.883933 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411433 2.822548 14 C 3.954065 4.140959 6.358525 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290722 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251726 9.921508 4.310581 5.664773 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785897 3.399288 5.780868 4.212630 1.338865 22 C 1.710317 5.996439 10.105886 5.029177 5.791501 23 C 7.462298 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626058 11.066768 5.110340 6.666051 25 C 6.972030 4.996915 6.157734 4.057082 2.083992 26 C 4.692396 8.702016 12.365260 6.453778 7.744196 27 C 4.963133 8.060557 11.000171 4.866703 6.835964 28 C 6.063432 9.975094 13.459789 7.382097 8.796630 29 C 6.277313 9.418800 12.211730 6.037251 8.005631 30 C 6.748423 10.301437 13.394041 7.206572 8.917265 31 C 8.171208 11.689780 14.646549 8.435430 10.172210 32 H 2.788453 2.392096 6.060858 3.295995 4.032917 33 H 3.236857 3.872031 7.397232 2.524681 2.072516 34 H 3.184678 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910336 2.510428 5.181399 36 H 4.820709 3.960290 5.425580 3.092552 5.111945 37 H 3.909477 4.667685 7.042287 3.831217 5.900321 38 H 5.131443 4.526938 6.302808 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329440 3.892292 40 H 6.938939 2.573578 2.603267 5.817683 4.983143 41 H 8.298886 5.180634 2.589078 4.749571 5.408198 42 H 5.648157 2.990747 5.848336 4.863893 2.123798 43 H 2.442509 6.799893 11.062930 6.058436 6.586799 44 H 7.925260 5.990197 6.566778 4.655632 3.121579 45 H 4.421377 8.664803 12.603431 6.928564 7.922120 46 H 4.892392 7.452214 10.082017 3.978170 6.234237 47 H 6.760356 10.823904 14.448641 8.405946 9.670282 48 H 7.097906 9.901182 12.328102 6.218805 8.363337 6 7 8 9 10 6 N 0.000000 7 N 5.203962 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589587 10.927083 13.014428 0.000000 10 C 3.206157 2.955339 4.401933 10.344163 0.000000 11 C 2.479790 4.452508 5.824838 10.010166 1.553489 12 C 3.578286 2.420356 3.594053 10.432314 1.543457 13 C 4.636130 3.281046 4.147205 11.760336 1.526419 14 C 2.980707 5.377089 6.881295 10.012099 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505321 4.074052 4.245514 12.877041 2.557949 17 C 5.434139 3.598495 4.517683 12.113577 2.540576 18 C 1.375802 6.064808 7.816800 6.845028 4.389795 19 C 6.826850 4.960210 4.705549 14.159882 3.846171 20 C 6.768930 4.565594 4.953583 13.457482 3.829727 21 C 6.083354 2.197314 1.321087 12.483898 3.520764 22 C 2.309349 6.452565 7.902795 7.752271 4.739251 23 C 7.345167 5.140502 5.021255 14.397338 4.310281 24 C 2.448499 6.838590 8.750999 5.378753 5.505866 25 C 6.509560 1.320303 1.352110 12.077423 4.057654 26 C 3.734543 7.966537 9.785650 4.820136 6.773420 27 C 2.820550 6.749196 8.844277 4.820511 5.594598 28 C 4.865297 8.865953 10.773587 3.501916 7.877826 29 C 4.202004 7.785742 9.923051 3.501749 6.886179 30 C 5.056048 8.788502 10.840456 2.586257 7.930810 31 C 6.448516 9.941928 12.019488 1.159565 9.250591 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018011 2.715248 4.196058 9.464840 2.150607 34 H 3.977847 3.295395 3.911182 11.034104 2.194111 35 H 2.727892 5.317448 7.084585 9.207602 2.809715 36 H 4.013343 5.451995 6.765715 10.959739 2.750784 37 H 3.219165 6.383883 7.831067 10.051001 3.485418 38 H 3.790125 2.022815 4.123744 9.716776 1.926986 39 H 5.191697 3.547341 4.890983 11.394920 2.708208 40 H 7.568736 5.763576 5.187618 15.010927 4.704396 41 H 7.498578 5.172827 5.592581 13.845872 4.699421 42 H 6.386849 3.221634 2.148615 13.041081 3.915774 43 H 3.348707 7.281848 8.626944 7.722481 5.747006 44 H 7.239612 2.096557 2.144263 12.325283 4.891236 45 H 4.094910 8.304083 9.957324 5.620079 7.044858 46 H 2.438928 6.065655 8.218527 5.636988 4.838904 47 H 5.828511 9.780622 11.619442 3.483766 8.844221 48 H 4.828559 7.985383 10.187823 3.483556 7.229848 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876371 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436997 4.368968 2.443189 4.850099 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793236 2.523257 3.432138 5.994419 5.376860 22 C 3.901948 4.473670 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544282 6.993923 5.289852 3.574053 25 C 5.581895 3.464024 3.998321 6.491616 6.157094 26 C 6.148101 6.641909 8.275840 6.581896 4.716049 27 C 5.193693 5.855543 7.017866 5.293053 4.109099 28 C 7.334744 7.787293 9.377829 7.640360 5.960096 29 C 6.552063 7.126059 8.283801 6.557409 5.490807 30 C 7.512328 8.003240 9.385714 7.633646 6.287952 31 C 8.884029 9.332761 10.683544 8.931514 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161219 3.517204 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897206 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640873 6.466005 41 H 5.587629 5.716928 3.413998 5.323684 6.974751 42 H 4.944644 2.859099 3.758265 6.230444 5.516782 43 H 4.933407 5.329755 7.130527 5.814568 3.485204 44 H 6.436098 4.443669 4.779951 7.212144 7.011176 45 H 6.334656 6.773625 8.533645 6.910552 4.843372 46 H 4.539810 5.299995 6.186318 4.506435 3.702073 47 H 8.272116 8.666211 10.353242 8.623418 6.853540 48 H 7.012048 7.590611 8.540727 6.864699 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182211 6.836635 4.138273 4.804060 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715250 1.466499 9.231322 9.083544 25 C 4.525752 4.135581 7.347433 5.119586 4.766200 26 C 9.090094 9.062552 2.502870 10.451016 10.430051 27 C 8.091896 7.500336 2.474430 9.379246 8.864564 28 C 10.282361 10.051921 3.768526 11.633219 11.429334 29 C 9.407756 8.663032 3.750569 10.676554 10.014254 30 C 10.429472 9.877703 4.258803 11.740395 11.245484 31 C 11.772349 11.092336 5.685475 13.067222 12.447945 32 H 2.762486 3.830826 4.305384 3.980707 4.797050 33 H 4.117811 4.453457 3.631033 5.440121 5.704009 34 H 2.948164 4.200766 4.651194 4.234478 5.202719 35 H 4.557804 3.782429 4.045014 5.573035 4.940564 36 H 3.381293 2.936643 5.318384 4.156240 3.786664 37 H 4.560105 4.568726 4.300794 5.513607 5.517178 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353262 4.695437 7.065889 4.017487 5.210514 43 H 7.544069 8.250245 2.210291 8.889711 9.512423 44 H 5.393288 4.648542 8.085359 5.858487 5.160744 45 H 9.206270 9.448607 2.733142 10.574182 10.794247 46 H 7.338359 6.552784 2.660254 8.577079 7.901340 47 H 11.206768 11.074433 4.640916 12.568373 12.452177 48 H 9.750369 8.750807 4.615148 10.960739 10.063767 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761439 8.801034 0.000000 24 C 7.896415 2.531834 9.738137 0.000000 25 C 2.087146 7.657190 5.202293 8.122616 0.000000 26 C 8.912039 3.017878 11.033327 1.399100 9.211199 27 C 8.141550 3.764935 9.692204 1.398722 8.032011 28 C 9.995376 4.397607 12.129749 2.417551 10.092098 29 C 9.312547 4.943825 10.918389 2.418300 9.024124 30 C 10.181144 5.202204 12.082119 2.792497 10.010510 31 C 11.436419 6.605427 13.347037 4.219188 11.123834 32 H 4.767350 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780973 6.088320 4.662069 3.880037 34 H 2.642337 4.406318 5.187477 5.937531 4.126717 35 H 6.316092 4.846450 5.701641 4.826102 6.494156 36 H 5.972463 5.788612 4.296701 6.344171 6.424793 37 H 6.863820 4.692750 5.909590 5.329494 7.510077 38 H 3.744419 5.590419 5.040342 5.599569 3.221468 39 H 4.668059 7.182954 3.362987 7.318945 4.213302 40 H 4.589980 8.502923 2.156410 9.959660 5.817699 41 H 5.635145 9.353993 2.137023 9.740794 5.274012 42 H 1.077115 6.822368 4.895889 8.238499 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441031 44 H 3.128021 8.504404 5.727344 8.732625 1.077061 45 H 9.000514 2.719316 11.276708 2.156614 9.517900 46 H 7.565276 4.027256 8.792149 2.139464 7.353792 47 H 10.826328 5.055483 13.115513 3.397027 10.980771 48 H 9.686361 5.882193 11.069614 3.398077 9.185583 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702876 5.016095 6.812678 6.247301 7.051881 34 H 6.926191 6.456208 8.163869 7.768211 8.539993 35 H 6.178244 4.575588 7.103731 5.757276 6.927354 36 H 7.654002 6.268846 8.694869 7.498353 8.630574 37 H 6.517123 5.458891 7.590493 6.699516 7.673551 38 H 6.893219 5.304908 7.759297 6.383275 7.540523 39 H 8.694844 6.926447 9.576412 7.997119 9.269969 40 H 11.122609 10.213023 12.353199 11.537626 12.547795 41 H 11.112819 9.388771 12.037316 10.458739 11.743652 42 H 9.189155 8.637643 10.351370 9.863723 10.662788 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824013 8.502577 10.603582 9.387021 10.406315 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370146 3.318767 0.000000 34 H 9.909984 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246008 4.686546 0.000000 36 H 9.899758 2.502486 4.719849 4.512907 1.770738 37 H 8.970876 2.478189 4.894801 4.821658 1.768292 38 H 8.713382 4.021779 2.544920 3.482242 3.454397 39 H 10.416471 4.278499 4.487971 4.651809 3.448746 40 H 13.901061 4.516153 6.118426 4.701617 6.456063 41 H 12.881625 5.766062 6.551629 6.204165 5.486912 42 H 11.964041 4.685921 3.630337 2.540554 6.708127 43 H 6.614329 5.154682 4.596258 5.166209 5.904583 44 H 11.432386 6.842597 4.767221 5.174695 7.102936 45 H 4.570285 6.834526 5.858967 6.894096 6.664580 46 H 4.584599 5.546139 4.578428 5.999216 3.685711 47 H 2.667719 8.937573 7.673768 8.976735 8.131242 48 H 2.667347 8.015246 6.766859 8.330729 5.952902 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061708 4.609047 2.381088 0.000000 40 H 4.977728 6.181754 5.966492 4.938706 0.000000 41 H 4.436613 6.201640 4.705818 2.493313 4.286128 42 H 6.206945 6.988942 4.556934 5.337545 4.233844 43 H 6.830306 5.665775 6.565504 8.234413 9.341151 44 H 7.102116 8.264601 3.738351 4.569097 6.585329 45 H 7.989548 6.769660 7.381950 9.192497 11.158731 46 H 5.410862 4.803142 4.449776 5.924777 9.460704 47 H 9.690133 8.521491 8.766989 10.624903 13.251727 48 H 7.718256 7.075702 6.508780 7.981349 11.877502 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392871 7.468863 0.000000 44 H 5.468293 4.156282 9.291924 0.000000 45 H 11.550385 9.158356 2.244352 10.207823 0.000000 46 H 8.378448 8.120558 4.776502 7.796993 4.282069 47 H 13.082081 11.137496 4.688856 11.499838 2.448299 48 H 10.402244 10.322559 6.323704 9.440469 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900750 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063180476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665018425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3159 634. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3028 359. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000609 -0.000003147 -0.000002043 2 9 0.000000400 -0.000003356 -0.000000762 3 9 0.000000101 0.000000008 -0.000000533 4 8 -0.000000236 0.000001441 0.000000616 5 7 -0.000000388 -0.000001788 0.000002892 6 7 0.000000317 0.000000198 -0.000001355 7 7 -0.000001037 -0.000000230 0.000003983 8 7 -0.000000869 -0.000002003 0.000004914 9 7 -0.000000428 0.000004833 0.000000380 10 6 0.000000007 -0.000000306 0.000000055 11 6 0.000000454 -0.000000603 -0.000001834 12 6 -0.000000133 -0.000001792 0.000001383 13 6 0.000000073 -0.000000199 -0.000000171 14 6 0.000000591 0.000001006 -0.000003069 15 6 0.000000440 -0.000001152 -0.000001740 16 6 0.000000273 -0.000001710 -0.000000568 17 6 -0.000000144 0.000001395 0.000000145 18 6 0.000000363 -0.000000613 -0.000001303 19 6 0.000000163 -0.000001711 -0.000000730 20 6 -0.000000088 0.000001496 0.000000037 21 6 -0.000000567 -0.000002982 0.000003665 22 6 0.000000571 -0.000002571 -0.000001721 23 6 0.000000138 -0.000000049 -0.000000397 24 6 0.000000123 0.000000491 -0.000000980 25 6 -0.000001109 -0.000000499 0.000005208 26 6 0.000000264 -0.000000199 -0.000001071 27 6 -0.000000057 0.000002339 -0.000000535 28 6 0.000000071 0.000000895 -0.000000688 29 6 -0.000000186 0.000003463 -0.000000234 30 6 -0.000000126 0.000002734 -0.000000208 31 6 -0.000000205 0.000003894 0.000000046 32 1 0.000000632 -0.000001815 -0.000002364 33 1 -0.000000255 -0.000001635 0.000001648 34 1 0.000000036 -0.000003182 0.000000803 35 1 0.000000421 0.000002210 -0.000002601 36 1 0.000000594 0.000001328 -0.000003194 37 1 0.000000916 0.000000717 -0.000004427 38 1 -0.000000498 0.000001411 0.000001886 39 1 -0.000000279 0.000002596 0.000000479 40 1 0.000000423 -0.000002918 -0.000000999 41 1 -0.000000238 0.000002757 0.000000256 42 1 -0.000000438 -0.000004249 0.000003150 43 1 0.000000594 -0.000003415 -0.000001700 44 1 -0.000001378 0.000000414 0.000006240 45 1 0.000000394 -0.000001625 -0.000001335 46 1 -0.000000088 0.000002878 -0.000000557 47 1 0.000000122 0.000000353 -0.000000736 48 1 -0.000000343 0.000004890 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000033 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= -9.55D-12 DEPred=-1.08D-11 R= 8.88D-01 Trust test= 8.88D-01 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.99815713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96123 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00004 0.00004 -3.07002 D90 0.07123 0.00000 0.00000 0.00004 0.00004 0.07128 D91 0.07352 0.00000 0.00000 0.00005 0.00005 0.07357 D92 -3.06837 0.00000 0.00000 0.00005 0.00005 -3.06832 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.087065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564438 2.599781 2 9 0 -3.557543 -0.955187 1.729971 3 9 0 -6.923255 -0.957182 -1.512640 4 8 0 -0.782795 0.323006 -1.210289 5 7 0 -2.190470 1.985943 0.815530 6 7 0 1.565187 -1.041343 0.233711 7 7 0 -1.982635 2.729244 -0.292333 8 7 0 -3.806282 3.454644 0.810988 9 7 0 8.666995 0.761058 -1.745552 10 6 0 -1.503976 -0.181574 -0.113332 11 6 0 -0.863021 -1.542986 0.272754 12 6 0 -1.380914 0.814006 1.059671 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470722 -0.935632 15 6 0 0.493435 -1.360968 0.887049 16 6 0 -3.929607 -0.773100 0.443009 17 6 0 -3.407207 -0.213352 -1.795957 18 6 0 2.658348 -0.932585 1.061962 19 6 0 -5.260548 -0.969032 0.133877 20 6 0 -4.733950 -0.399457 -2.159452 21 6 0 -3.286266 2.421634 1.449537 22 6 0 2.399022 -1.179767 2.382815 23 6 0 -5.637145 -0.774503 -1.182856 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976675 3.597027 -0.247162 26 6 0 5.120965 -0.528739 1.253749 27 6 0 4.036973 -0.265417 -0.881508 28 6 0 6.333024 -0.185318 0.687629 29 6 0 5.244335 0.078625 -1.459325 30 6 0 6.401068 0.120855 -0.675768 31 6 0 7.651081 0.474210 -1.265732 32 1 0 -1.516355 -1.984671 1.025801 33 1 0 -0.338583 1.115783 1.145171 34 1 0 -1.705197 0.377044 1.998913 35 1 0 -0.101487 -2.047697 -1.677015 36 1 0 -1.756172 -2.607094 -1.386151 37 1 0 -0.393837 -3.444395 -0.632687 38 1 0 -1.026780 1.259130 -1.300737 39 1 0 -2.679452 0.074508 -2.539659 40 1 0 -5.971760 -1.258702 0.891678 41 1 0 -5.066920 -0.258378 -3.176677 42 1 0 -3.653702 1.967998 2.354734 43 1 0 3.073733 -1.158493 3.221084 44 1 0 -3.098679 4.356354 -1.001215 45 1 0 5.086045 -0.768893 2.306773 46 1 0 3.137217 -0.299669 -1.477141 47 1 0 7.227847 -0.154848 1.291979 48 1 0 5.298184 0.315272 -2.512069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518679 4.240064 6.279773 0.000000 5 N 4.941232 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337469 8.666629 3.075647 4.858799 7 N 5.852295 4.488328 6.283997 2.841169 1.350205 8 N 7.008615 4.511431 5.880389 4.799395 2.183564 9 N 9.328493 12.824355 15.686379 9.475068 11.222478 10 C 3.786671 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543404 2.883931 6.361716 2.398238 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822549 14 C 3.954059 4.140965 6.358527 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290719 16 C 5.210164 1.351983 3.580556 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251723 9.921506 4.310580 5.664765 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785907 3.399288 5.780881 4.212633 1.338865 22 C 1.710317 5.996441 10.105887 5.029183 5.791505 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626052 11.066764 5.110333 6.666033 25 C 6.972043 4.996910 6.157739 4.057084 2.083992 26 C 4.692397 8.702019 12.365262 6.453784 7.744206 27 C 4.963131 8.060538 11.000157 4.866672 6.835905 28 C 6.063433 9.975094 13.459788 7.382098 8.796629 29 C 6.277311 9.418781 12.211715 6.037221 8.005570 30 C 6.748423 10.301426 13.394032 7.206557 8.917233 31 C 8.171207 11.689767 14.646539 8.435413 10.172173 32 H 2.788452 2.392100 6.060857 3.295996 4.032917 33 H 3.236871 3.872030 7.397232 2.524681 2.072517 34 H 3.184688 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974481 6.910337 2.510427 5.181397 36 H 4.820705 3.960297 5.425583 3.092552 5.111947 37 H 3.909466 4.667692 7.042290 3.831217 5.900321 38 H 5.131455 4.526936 6.302805 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892298 40 H 6.938942 2.573578 2.603267 5.817683 4.983139 41 H 8.298888 5.180633 2.589078 4.749571 5.408203 42 H 5.648165 2.990750 5.848353 4.863897 2.123798 43 H 2.442510 6.799895 11.062931 6.058442 6.586805 44 H 7.925273 5.990193 6.566781 4.655634 3.121579 45 H 4.421378 8.664815 12.603438 6.928583 7.922159 46 H 4.892388 7.452187 10.081997 3.978118 6.234148 47 H 6.760358 10.823909 14.448644 8.405954 9.670299 48 H 7.097904 9.901155 12.328081 6.218762 8.363253 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589586 10.927041 13.014374 0.000000 10 C 3.206151 2.955338 4.401938 10.344146 0.000000 11 C 2.479790 4.452506 5.824842 10.010163 1.553489 12 C 3.578273 2.420356 3.594054 10.432284 1.543457 13 C 4.636126 3.281042 4.147214 11.760321 1.526419 14 C 2.980712 5.377087 6.881302 10.012108 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505317 4.074046 4.245520 12.877027 2.557949 17 C 5.434135 3.598495 4.517700 12.113562 2.540576 18 C 1.375802 6.064803 7.816790 6.845028 4.389792 19 C 6.826848 4.960203 4.705558 14.159870 3.846171 20 C 6.768927 4.565593 4.953602 13.457468 3.829727 21 C 6.083341 2.197314 1.321087 12.483851 3.520768 22 C 2.309349 6.452574 7.902797 7.752271 4.739254 23 C 7.345164 5.140498 5.021270 14.397325 4.310281 24 C 2.448498 6.838574 8.750977 5.378753 5.505858 25 C 6.509548 1.320303 1.352110 12.077373 4.057656 26 C 3.734541 7.966552 9.785658 4.820136 6.773424 27 C 2.820550 6.749134 8.844210 4.820511 5.594572 28 C 4.865295 8.865957 10.773582 3.501916 7.877825 29 C 4.202003 7.785676 9.922978 3.501749 6.886153 30 C 5.056046 8.788469 10.840414 2.586257 7.930796 31 C 6.448514 9.941889 12.019439 1.159565 9.250576 32 H 3.318611 4.916899 5.905595 10.905047 2.132823 33 H 3.017995 2.715250 4.196056 9.464806 2.150606 34 H 3.977835 3.295395 3.911182 11.034077 2.194111 35 H 2.727897 5.317446 7.084590 9.207610 2.809714 36 H 4.013347 5.451993 6.765725 10.959746 2.750785 37 H 3.219173 6.383882 7.831074 10.051019 3.485418 38 H 3.790118 2.022813 4.123748 9.716749 1.926986 39 H 5.191692 3.547344 4.891002 11.394903 2.708207 40 H 7.568734 5.763568 5.187624 15.010915 4.704396 41 H 7.498575 5.172827 5.592603 13.845859 4.699421 42 H 6.386835 3.221634 2.148615 13.041035 3.915779 43 H 3.348707 7.281859 8.626947 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325229 4.891238 45 H 4.094907 8.304129 9.957365 5.620079 7.044873 46 H 2.438929 6.065556 8.218429 5.636988 4.838863 47 H 5.828509 9.780645 11.619457 3.483766 8.844227 48 H 4.828559 7.985288 10.187722 3.483556 7.229812 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400707 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376859 22 C 3.901949 4.473673 6.137170 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155923 6.497111 24 C 4.919832 5.544267 6.993917 5.289856 3.574053 25 C 5.581897 3.464025 3.998325 6.491619 6.157094 26 C 6.148099 6.641917 8.275843 6.581888 4.716048 27 C 5.193692 5.855496 7.017845 5.293073 4.109098 28 C 7.334742 7.787292 9.377828 7.640355 5.960094 29 C 6.552061 7.126012 8.283779 6.557428 5.490806 30 C 7.512326 8.003215 9.385702 7.633652 6.287951 31 C 8.884027 9.332732 10.683530 8.931522 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625486 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640879 6.466006 41 H 5.587626 5.716931 3.413997 5.323681 6.974750 42 H 4.944648 2.859099 3.758276 6.230451 5.516779 43 H 4.933408 5.329760 7.130530 5.814565 3.485205 44 H 6.436099 4.443670 4.779954 7.212146 7.011177 45 H 6.334654 6.773654 8.533656 6.910533 4.843370 46 H 4.539809 5.299924 6.186285 4.506470 3.702072 47 H 8.272114 8.666222 10.353246 8.623407 6.853539 48 H 7.012047 7.590548 8.540697 6.864727 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410764 4.182225 6.836624 4.138281 4.804076 22 C 6.631724 7.218614 1.368576 7.985683 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083539 25 C 4.525751 4.135591 7.347426 5.119586 4.766209 26 C 9.090097 9.062554 2.502870 10.451018 10.430053 27 C 8.091878 7.500316 2.474429 9.379231 8.864547 28 C 10.282360 10.051920 3.768525 11.633218 11.429333 29 C 9.407737 8.663011 3.750569 10.676537 10.014235 30 C 10.429461 9.877691 4.258802 11.740386 11.245473 31 C 11.772337 11.092322 5.685474 13.067211 12.447932 32 H 2.762487 3.830824 4.305384 3.980708 4.797047 33 H 4.117811 4.453458 3.631024 5.440120 5.704011 34 H 2.948164 4.200767 4.651185 4.234478 5.202721 35 H 4.557807 3.782427 4.045016 5.573039 4.940562 36 H 3.381298 2.936641 5.318386 4.156246 3.786663 37 H 4.560111 4.568724 4.300797 5.513612 5.517177 38 H 3.949305 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353272 4.695453 7.065876 4.017500 5.210533 43 H 7.544071 8.250247 2.210291 8.889713 9.512425 44 H 5.393286 4.648551 8.085353 5.858485 5.160752 45 H 9.206282 9.448617 2.733142 10.574192 10.794256 46 H 7.338332 6.552754 2.660253 8.577055 7.901315 47 H 11.206773 11.074436 4.640916 12.568377 12.452180 48 H 9.750342 8.750777 4.615147 10.960716 10.063742 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761451 8.801035 0.000000 24 C 7.896394 2.531834 9.738133 0.000000 25 C 2.087147 7.657196 5.202297 8.122597 0.000000 26 C 8.912045 3.017881 11.033329 1.399100 9.211212 27 C 8.141488 3.764934 9.692189 1.398722 8.031944 28 C 9.995371 4.397609 12.129748 2.417550 10.092099 29 C 9.312482 4.943824 10.918372 2.418300 9.024051 30 C 10.181107 5.202204 12.082109 2.792497 10.010471 31 C 11.436376 6.605427 13.347025 4.219188 11.123788 32 H 4.767354 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780978 6.088320 4.662050 3.880037 34 H 2.642336 4.406319 5.187478 5.937516 4.126717 35 H 6.316095 4.846449 5.701642 4.826106 6.494158 36 H 5.972471 5.788610 4.296704 6.344174 6.424798 37 H 6.863825 4.692744 5.909592 5.329502 7.510080 38 H 3.744422 5.590428 5.040339 5.599560 3.221470 39 H 4.668073 7.182956 3.362987 7.318939 4.213315 40 H 4.589985 8.502924 2.156410 9.959655 5.817697 41 H 5.635162 9.353994 2.137022 9.740789 5.274024 42 H 1.077115 6.822366 4.895906 8.238477 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441039 44 H 3.128021 8.504411 5.727347 8.732607 1.077061 45 H 9.000550 2.719319 11.276717 2.156614 9.517946 46 H 7.565187 4.027253 8.792126 2.139464 7.353690 47 H 10.826340 5.055485 13.115517 3.397027 10.980791 48 H 9.686272 5.882191 11.069590 3.398077 9.185478 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702886 5.016038 6.812676 6.247245 7.051851 34 H 6.926196 6.456167 8.163867 7.768169 8.539970 35 H 6.178237 4.575609 7.103726 5.757294 6.927361 36 H 7.653995 6.268863 8.694864 7.498369 8.630580 37 H 6.517110 5.458927 7.590486 6.699551 7.673565 38 H 6.893231 5.304865 7.759301 6.383230 7.540503 39 H 8.694847 6.926426 9.576410 7.997096 9.269956 40 H 11.122612 10.213008 12.353199 11.537610 12.547786 41 H 11.112820 9.388755 12.037314 10.458721 11.743642 42 H 9.189158 8.637585 10.351363 9.863662 10.662751 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824028 8.502507 10.603585 9.386944 10.406275 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370114 3.318767 0.000000 34 H 9.909959 2.561310 1.772638 0.000000 35 H 8.162810 3.051400 4.246005 4.686545 0.000000 36 H 9.899765 2.502486 4.719848 4.512908 1.770738 37 H 8.970892 2.478190 4.894799 4.821658 1.768292 38 H 8.713357 4.021779 2.544922 3.482243 3.454396 39 H 10.416456 4.278495 4.487973 4.651811 3.448741 40 H 13.901050 4.516155 6.118425 4.701617 6.456067 41 H 12.881613 5.766058 6.551631 6.204167 5.486910 42 H 11.963999 4.685926 3.630333 2.540554 6.708132 43 H 6.614329 5.154682 4.596265 5.166212 5.904581 44 H 11.432338 6.842598 4.767222 5.174695 7.102938 45 H 4.570285 6.834522 5.859003 6.894122 6.664563 46 H 4.584599 5.546141 4.578341 5.999155 3.685750 47 H 2.667719 8.937571 7.673781 8.976744 8.131232 48 H 2.667347 8.015249 6.766784 8.330674 5.952930 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061702 4.609041 2.381088 0.000000 40 H 4.977735 6.181761 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206956 6.988948 4.556937 5.337560 4.233855 43 H 6.830303 5.665769 6.565514 8.234416 9.341152 44 H 7.102120 8.264604 3.738352 4.569110 6.585325 45 H 7.989531 6.769627 7.381981 9.192507 11.158740 46 H 5.410892 4.803202 4.449701 5.924744 9.460682 47 H 9.690123 8.521474 8.767005 10.624906 13.251730 48 H 7.718281 7.075753 6.508715 7.981317 11.877480 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392872 7.468861 0.000000 44 H 5.468305 4.156283 9.291933 0.000000 45 H 11.550392 9.158387 2.244360 10.207872 0.000000 46 H 8.378424 8.120477 4.776497 7.796887 4.282069 47 H 13.082083 11.137505 4.688860 11.499862 2.448300 48 H 10.402220 10.322477 6.323702 9.440357 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067851664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669689678 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2730 1485. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000703 -0.000003363 -0.000001996 2 9 0.000000404 -0.000003322 -0.000000888 3 9 0.000000125 0.000000009 -0.000000518 4 8 -0.000000223 0.000001320 0.000000647 5 7 -0.000000666 -0.000001665 0.000003051 6 7 0.000000274 0.000000069 -0.000001438 7 7 -0.000000654 -0.000000152 0.000003908 8 7 -0.000001044 -0.000002371 0.000005229 9 7 -0.000000378 0.000004816 0.000000362 10 6 0.000000022 -0.000000272 -0.000000009 11 6 0.000000431 -0.000000636 -0.000001861 12 6 -0.000000207 -0.000001841 0.000001295 13 6 0.000000011 -0.000000232 -0.000000085 14 6 0.000000614 0.000001026 -0.000003113 15 6 0.000000446 -0.000000938 -0.000001708 16 6 0.000000197 -0.000001755 -0.000000523 17 6 -0.000000109 0.000001409 0.000000157 18 6 0.000000311 -0.000000692 -0.000001392 19 6 0.000000366 -0.000001699 -0.000000647 20 6 -0.000000121 0.000001510 0.000000005 21 6 -0.000000628 -0.000002791 0.000003639 22 6 0.000000479 -0.000002403 -0.000001589 23 6 0.000000041 -0.000000070 -0.000000398 24 6 0.000000236 0.000000502 -0.000000991 25 6 -0.000001066 -0.000000572 0.000005175 26 6 0.000000210 -0.000000195 -0.000000990 27 6 -0.000000002 0.000002332 -0.000000631 28 6 0.000000103 0.000000921 -0.000000674 29 6 -0.000000177 0.000003444 -0.000000229 30 6 -0.000000120 0.000002754 -0.000000351 31 6 -0.000000355 0.000003888 0.000000116 32 1 0.000000641 -0.000001807 -0.000002391 33 1 -0.000000242 -0.000001625 0.000001649 34 1 0.000000047 -0.000003143 0.000000769 35 1 0.000000407 0.000002188 -0.000002574 36 1 0.000000609 0.000001338 -0.000003176 37 1 0.000000905 0.000000729 -0.000004417 38 1 -0.000000518 0.000001448 0.000001917 39 1 -0.000000274 0.000002610 0.000000462 40 1 0.000000407 -0.000002922 -0.000001026 41 1 -0.000000237 0.000002767 0.000000223 42 1 -0.000000335 -0.000004150 0.000003011 43 1 0.000000595 -0.000003403 -0.000001673 44 1 -0.000001376 0.000000451 0.000006185 45 1 0.000000406 -0.000001595 -0.000001359 46 1 -0.000000058 0.000002859 -0.000000539 47 1 0.000000142 0.000000370 -0.000000705 48 1 -0.000000344 0.000004854 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006185 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000033 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 2.14D-11 DEPred=-1.09D-11 R=-1.97D+00 Trust test=-1.97D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-1.99101916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00004 -0.00004 -3.07006 D90 0.07128 -0.00000 0.00000 -0.00004 -0.00004 0.07124 D91 0.07357 -0.00000 0.00000 -0.00005 -0.00005 0.07352 D92 -3.06832 -0.00000 0.00000 -0.00005 -0.00005 -3.06837 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.072638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564424 2.599775 2 9 0 -3.557542 -0.955208 1.729965 3 9 0 -6.923253 -0.957185 -1.512647 4 8 0 -0.782797 0.323026 -1.210281 5 7 0 -2.190483 1.985942 0.815548 6 7 0 1.565191 -1.041340 0.233704 7 7 0 -1.982646 2.729255 -0.292307 8 7 0 -3.806309 3.454627 0.811006 9 7 0 8.667013 0.761015 -1.745556 10 6 0 -1.503978 -0.181566 -0.113329 11 6 0 -0.863017 -1.542978 0.272747 12 6 0 -1.380922 0.814006 1.059682 13 6 0 -2.968598 -0.394081 -0.487067 14 6 0 -0.774499 -2.470705 -0.935646 15 6 0 0.493438 -1.360960 0.887043 16 6 0 -3.929606 -0.773110 0.443005 17 6 0 -3.407209 -0.213334 -1.795955 18 6 0 2.658351 -0.932578 1.061957 19 6 0 -5.260546 -0.969045 0.133869 20 6 0 -4.733951 -0.399441 -2.159453 21 6 0 -3.286288 2.421617 1.449550 22 6 0 2.399022 -1.179752 2.382810 23 6 0 -5.637143 -0.774503 -1.182861 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976694 3.597027 -0.247136 26 6 0 5.120960 -0.528688 1.253757 27 6 0 4.036993 -0.265478 -0.881526 28 6 0 6.333022 -0.185278 0.687637 29 6 0 5.244358 0.078553 -1.459343 30 6 0 6.401080 0.120833 -0.675773 31 6 0 7.651096 0.474177 -1.265737 32 1 0 -1.516350 -1.984671 1.025791 33 1 0 -0.338593 1.115788 1.145186 34 1 0 -1.705205 0.377036 1.998920 35 1 0 -0.101482 -2.047672 -1.677026 36 1 0 -1.756166 -2.607076 -1.386166 37 1 0 -0.393829 -3.444379 -0.632708 38 1 0 -1.026784 1.259150 -1.300721 39 1 0 -2.679455 0.074539 -2.539654 40 1 0 -5.971757 -1.258727 0.891667 41 1 0 -5.066921 -0.258352 -3.176676 42 1 0 -3.653726 1.967970 2.354740 43 1 0 3.073733 -1.158478 3.221080 44 1 0 -3.098699 4.356360 -1.001183 45 1 0 5.086029 -0.768790 2.306793 46 1 0 3.137245 -0.299767 -1.477169 47 1 0 7.227836 -0.154768 1.291998 48 1 0 5.298218 0.315152 -2.512097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518671 4.240064 6.279774 0.000000 5 N 4.941220 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075652 4.858813 7 N 5.852281 4.488335 6.284001 2.841171 1.350205 8 N 7.008605 4.511432 5.880373 4.799391 2.183564 9 N 9.328493 12.824369 15.686391 9.475087 11.222519 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543393 2.883933 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411433 2.822548 14 C 3.954065 4.140959 6.358525 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290722 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251725 9.921508 4.310581 5.664773 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785897 3.399288 5.780868 4.212630 1.338865 22 C 1.710317 5.996439 10.105886 5.029177 5.791501 23 C 7.462298 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626058 11.066768 5.110340 6.666051 25 C 6.972030 4.996915 6.157734 4.057082 2.083992 26 C 4.692396 8.702016 12.365260 6.453778 7.744196 27 C 4.963133 8.060557 11.000170 4.866702 6.835964 28 C 6.063432 9.975094 13.459789 7.382097 8.796630 29 C 6.277313 9.418800 12.211730 6.037251 8.005630 30 C 6.748423 10.301437 13.394041 7.206572 8.917265 31 C 8.171208 11.689780 14.646549 8.435430 10.172210 32 H 2.788453 2.392096 6.060858 3.295995 4.032918 33 H 3.236857 3.872031 7.397232 2.524681 2.072516 34 H 3.184678 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910336 2.510428 5.181399 36 H 4.820709 3.960290 5.425580 3.092552 5.111945 37 H 3.909477 4.667685 7.042287 3.831217 5.900321 38 H 5.131444 4.526938 6.302808 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329440 3.892292 40 H 6.938939 2.573578 2.603267 5.817683 4.983143 41 H 8.298886 5.180634 2.589078 4.749571 5.408198 42 H 5.648157 2.990747 5.848336 4.863893 2.123798 43 H 2.442509 6.799893 11.062930 6.058436 6.586799 44 H 7.925260 5.990197 6.566778 4.655632 3.121579 45 H 4.421377 8.664803 12.603431 6.928564 7.922120 46 H 4.892392 7.452214 10.082017 3.978170 6.234237 47 H 6.760356 10.823904 14.448641 8.405947 9.670283 48 H 7.097906 9.901181 12.328102 6.218805 8.363337 6 7 8 9 10 6 N 0.000000 7 N 5.203962 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589587 10.927083 13.014428 0.000000 10 C 3.206157 2.955339 4.401933 10.344163 0.000000 11 C 2.479790 4.452508 5.824838 10.010166 1.553489 12 C 3.578286 2.420356 3.594053 10.432314 1.543457 13 C 4.636130 3.281046 4.147205 11.760336 1.526419 14 C 2.980707 5.377089 6.881295 10.012099 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245514 12.877041 2.557949 17 C 5.434139 3.598495 4.517683 12.113577 2.540576 18 C 1.375802 6.064808 7.816801 6.845028 4.389795 19 C 6.826850 4.960210 4.705549 14.159882 3.846171 20 C 6.768930 4.565594 4.953583 13.457482 3.829727 21 C 6.083354 2.197314 1.321087 12.483898 3.520764 22 C 2.309349 6.452565 7.902795 7.752271 4.739251 23 C 7.345167 5.140502 5.021255 14.397338 4.310281 24 C 2.448499 6.838590 8.750999 5.378753 5.505866 25 C 6.509560 1.320303 1.352110 12.077423 4.057654 26 C 3.734543 7.966537 9.785650 4.820136 6.773420 27 C 2.820550 6.749196 8.844277 4.820511 5.594598 28 C 4.865297 8.865953 10.773587 3.501916 7.877826 29 C 4.202004 7.785742 9.923051 3.501749 6.886179 30 C 5.056048 8.788502 10.840456 2.586257 7.930810 31 C 6.448516 9.941928 12.019488 1.159565 9.250591 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018011 2.715248 4.196058 9.464840 2.150607 34 H 3.977847 3.295395 3.911182 11.034104 2.194111 35 H 2.727892 5.317448 7.084585 9.207602 2.809715 36 H 4.013343 5.451995 6.765715 10.959739 2.750784 37 H 3.219165 6.383883 7.831067 10.051002 3.485418 38 H 3.790125 2.022815 4.123744 9.716776 1.926986 39 H 5.191697 3.547341 4.890983 11.394920 2.708208 40 H 7.568736 5.763576 5.187618 15.010927 4.704396 41 H 7.498578 5.172827 5.592581 13.845872 4.699421 42 H 6.386849 3.221634 2.148615 13.041081 3.915774 43 H 3.348707 7.281848 8.626944 7.722481 5.747006 44 H 7.239612 2.096557 2.144263 12.325283 4.891236 45 H 4.094910 8.304084 9.957325 5.620079 7.044858 46 H 2.438928 6.065654 8.218526 5.636988 4.838904 47 H 5.828511 9.780623 11.619442 3.483766 8.844221 48 H 4.828559 7.985383 10.187823 3.483556 7.229847 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876371 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436997 4.368968 2.443189 4.850099 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793236 2.523257 3.432138 5.994419 5.376860 22 C 3.901948 4.473670 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544282 6.993923 5.289852 3.574053 25 C 5.581895 3.464024 3.998322 6.491616 6.157094 26 C 6.148101 6.641909 8.275840 6.581896 4.716049 27 C 5.193693 5.855542 7.017866 5.293053 4.109099 28 C 7.334744 7.787293 9.377829 7.640359 5.960096 29 C 6.552063 7.126059 8.283801 6.557409 5.490807 30 C 7.512328 8.003240 9.385714 7.633646 6.287952 31 C 8.884029 9.332760 10.683544 8.931514 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161219 3.517204 1.086993 2.720286 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897206 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640873 6.466005 41 H 5.587629 5.716928 3.413998 5.323684 6.974751 42 H 4.944644 2.859099 3.758265 6.230444 5.516782 43 H 4.933407 5.329755 7.130527 5.814568 3.485204 44 H 6.436098 4.443669 4.779951 7.212144 7.011177 45 H 6.334656 6.773625 8.533645 6.910552 4.843372 46 H 4.539810 5.299995 6.186317 4.506436 3.702073 47 H 8.272116 8.666211 10.353242 8.623418 6.853540 48 H 7.012048 7.590611 8.540727 6.864699 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182211 6.836635 4.138273 4.804060 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715250 1.466499 9.231322 9.083544 25 C 4.525752 4.135581 7.347433 5.119586 4.766200 26 C 9.090094 9.062552 2.502870 10.451016 10.430051 27 C 8.091896 7.500336 2.474430 9.379246 8.864564 28 C 10.282361 10.051921 3.768526 11.633219 11.429334 29 C 9.407756 8.663032 3.750569 10.676554 10.014254 30 C 10.429472 9.877703 4.258803 11.740395 11.245484 31 C 11.772349 11.092336 5.685475 13.067222 12.447945 32 H 2.762486 3.830826 4.305384 3.980707 4.797050 33 H 4.117811 4.453457 3.631033 5.440121 5.704009 34 H 2.948164 4.200766 4.651194 4.234478 5.202719 35 H 4.557804 3.782429 4.045014 5.573036 4.940564 36 H 3.381293 2.936643 5.318384 4.156240 3.786664 37 H 4.560105 4.568726 4.300794 5.513607 5.517178 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353262 4.695437 7.065889 4.017487 5.210514 43 H 7.544068 8.250245 2.210291 8.889711 9.512423 44 H 5.393288 4.648542 8.085359 5.858487 5.160744 45 H 9.206271 9.448607 2.733142 10.574182 10.794248 46 H 7.338359 6.552784 2.660254 8.577079 7.901340 47 H 11.206769 11.074433 4.640916 12.568373 12.452177 48 H 9.750369 8.750807 4.615148 10.960739 10.063767 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761438 8.801034 0.000000 24 C 7.896415 2.531834 9.738137 0.000000 25 C 2.087146 7.657190 5.202293 8.122616 0.000000 26 C 8.912039 3.017879 11.033327 1.399100 9.211199 27 C 8.141550 3.764935 9.692204 1.398722 8.032011 28 C 9.995376 4.397607 12.129749 2.417551 10.092099 29 C 9.312546 4.943825 10.918389 2.418300 9.024123 30 C 10.181144 5.202204 12.082119 2.792497 10.010510 31 C 11.436419 6.605427 13.347037 4.219188 11.123833 32 H 4.767350 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780973 6.088320 4.662069 3.880037 34 H 2.642337 4.406318 5.187477 5.937531 4.126717 35 H 6.316092 4.846450 5.701641 4.826102 6.494156 36 H 5.972463 5.788612 4.296701 6.344171 6.424793 37 H 6.863820 4.692750 5.909590 5.329494 7.510077 38 H 3.744419 5.590420 5.040342 5.599569 3.221468 39 H 4.668059 7.182954 3.362987 7.318945 4.213302 40 H 4.589980 8.502923 2.156410 9.959660 5.817699 41 H 5.635145 9.353993 2.137023 9.740794 5.274012 42 H 1.077115 6.822368 4.895889 8.238499 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441031 44 H 3.128021 8.504404 5.727344 8.732625 1.077061 45 H 9.000514 2.719316 11.276709 2.156614 9.517900 46 H 7.565276 4.027256 8.792149 2.139464 7.353791 47 H 10.826328 5.055483 13.115514 3.397027 10.980771 48 H 9.686360 5.882193 11.069614 3.398077 9.185582 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702877 5.016095 6.812678 6.247301 7.051881 34 H 6.926191 6.456208 8.163869 7.768210 8.539993 35 H 6.178244 4.575588 7.103731 5.757276 6.927354 36 H 7.654002 6.268846 8.694869 7.498353 8.630574 37 H 6.517123 5.458892 7.590493 6.699517 7.673551 38 H 6.893219 5.304908 7.759297 6.383275 7.540523 39 H 8.694845 6.926447 9.576412 7.997119 9.269969 40 H 11.122609 10.213023 12.353199 11.537626 12.547795 41 H 11.112819 9.388771 12.037316 10.458739 11.743652 42 H 9.189155 8.637642 10.351370 9.863723 10.662788 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824013 8.502576 10.603583 9.387020 10.406315 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370146 3.318767 0.000000 34 H 9.909984 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246008 4.686546 0.000000 36 H 9.899758 2.502486 4.719849 4.512907 1.770738 37 H 8.970876 2.478189 4.894801 4.821658 1.768292 38 H 8.713381 4.021779 2.544920 3.482242 3.454397 39 H 10.416471 4.278499 4.487971 4.651809 3.448747 40 H 13.901061 4.516153 6.118426 4.701617 6.456063 41 H 12.881625 5.766062 6.551629 6.204165 5.486912 42 H 11.964041 4.685921 3.630337 2.540554 6.708127 43 H 6.614329 5.154682 4.596258 5.166209 5.904583 44 H 11.432386 6.842597 4.767221 5.174695 7.102936 45 H 4.570285 6.834526 5.858967 6.894096 6.664580 46 H 4.584599 5.546139 4.578427 5.999215 3.685711 47 H 2.667719 8.937572 7.673768 8.976735 8.131242 48 H 2.667347 8.015246 6.766859 8.330728 5.952902 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061708 4.609047 2.381088 0.000000 40 H 4.977728 6.181754 5.966492 4.938706 0.000000 41 H 4.436613 6.201640 4.705818 2.493313 4.286128 42 H 6.206945 6.988942 4.556934 5.337545 4.233844 43 H 6.830306 5.665775 6.565504 8.234413 9.341151 44 H 7.102116 8.264601 3.738351 4.569097 6.585329 45 H 7.989548 6.769659 7.381950 9.192497 11.158731 46 H 5.410862 4.803143 4.449775 5.924777 9.460704 47 H 9.690133 8.521491 8.766990 10.624903 13.251727 48 H 7.718256 7.075703 6.508780 7.981349 11.877502 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392871 7.468863 0.000000 44 H 5.468293 4.156282 9.291924 0.000000 45 H 11.550385 9.158356 2.244352 10.207823 0.000000 46 H 8.378448 8.120558 4.776502 7.796992 4.282069 47 H 13.082081 11.137497 4.688856 11.499839 2.448299 48 H 10.402244 10.322559 6.323704 9.440468 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900750 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063187144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665025093 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 824. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1606 751. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000003144 -0.000002042 2 9 0.000000401 -0.000003357 -0.000000755 3 9 0.000000103 0.000000008 -0.000000533 4 8 -0.000000235 0.000001439 0.000000618 5 7 -0.000000392 -0.000001785 0.000002893 6 7 0.000000311 0.000000202 -0.000001353 7 7 -0.000001029 -0.000000224 0.000003984 8 7 -0.000000860 -0.000001999 0.000004923 9 7 -0.000000431 0.000004833 0.000000382 10 6 0.000000006 -0.000000309 0.000000056 11 6 0.000000453 -0.000000601 -0.000001832 12 6 -0.000000130 -0.000001794 0.000001383 13 6 0.000000074 -0.000000199 -0.000000173 14 6 0.000000590 0.000001008 -0.000003069 15 6 0.000000444 -0.000001154 -0.000001746 16 6 0.000000271 -0.000001709 -0.000000577 17 6 -0.000000145 0.000001394 0.000000148 18 6 0.000000361 -0.000000615 -0.000001305 19 6 0.000000160 -0.000001711 -0.000000735 20 6 -0.000000091 0.000001495 0.000000040 21 6 -0.000000573 -0.000002985 0.000003664 22 6 0.000000573 -0.000002572 -0.000001719 23 6 0.000000140 -0.000000049 -0.000000396 24 6 0.000000125 0.000000491 -0.000000978 25 6 -0.000001117 -0.000000509 0.000005200 26 6 0.000000263 -0.000000198 -0.000001071 27 6 -0.000000059 0.000002338 -0.000000533 28 6 0.000000071 0.000000895 -0.000000687 29 6 -0.000000185 0.000003464 -0.000000236 30 6 -0.000000126 0.000002734 -0.000000206 31 6 -0.000000199 0.000003895 0.000000043 32 1 0.000000633 -0.000001815 -0.000002363 33 1 -0.000000255 -0.000001635 0.000001648 34 1 0.000000036 -0.000003181 0.000000803 35 1 0.000000421 0.000002209 -0.000002601 36 1 0.000000594 0.000001328 -0.000003194 37 1 0.000000916 0.000000717 -0.000004427 38 1 -0.000000498 0.000001414 0.000001884 39 1 -0.000000279 0.000002597 0.000000478 40 1 0.000000423 -0.000002918 -0.000000999 41 1 -0.000000238 0.000002757 0.000000256 42 1 -0.000000438 -0.000004249 0.000003149 43 1 0.000000593 -0.000003415 -0.000001700 44 1 -0.000001377 0.000000414 0.000006240 45 1 0.000000394 -0.000001625 -0.000001335 46 1 -0.000000089 0.000002878 -0.000000557 47 1 0.000000122 0.000000353 -0.000000736 48 1 -0.000000343 0.000004890 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006240 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000033 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= -1.82D-12 DEPred=-1.07D-11 R= 1.70D-01 Trust test= 1.70D-01 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.00977838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96123 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00004 0.00004 -3.07002 D90 0.07124 0.00000 0.00000 0.00004 0.00004 0.07128 D91 0.07352 0.00000 0.00000 0.00005 0.00005 0.07357 D92 -3.06837 0.00000 0.00000 0.00005 0.00005 -3.06832 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.079967D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564438 2.599781 2 9 0 -3.557543 -0.955187 1.729971 3 9 0 -6.923255 -0.957182 -1.512640 4 8 0 -0.782795 0.323006 -1.210289 5 7 0 -2.190470 1.985943 0.815530 6 7 0 1.565187 -1.041343 0.233711 7 7 0 -1.982635 2.729244 -0.292333 8 7 0 -3.806282 3.454644 0.810988 9 7 0 8.666995 0.761059 -1.745552 10 6 0 -1.503976 -0.181574 -0.113332 11 6 0 -0.863021 -1.542986 0.272754 12 6 0 -1.380914 0.814006 1.059671 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470722 -0.935632 15 6 0 0.493435 -1.360968 0.887050 16 6 0 -3.929607 -0.773100 0.443009 17 6 0 -3.407207 -0.213352 -1.795957 18 6 0 2.658348 -0.932585 1.061962 19 6 0 -5.260548 -0.969032 0.133877 20 6 0 -4.733950 -0.399457 -2.159452 21 6 0 -3.286266 2.421634 1.449537 22 6 0 2.399022 -1.179767 2.382815 23 6 0 -5.637144 -0.774503 -1.182856 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976675 3.597026 -0.247162 26 6 0 5.120965 -0.528739 1.253749 27 6 0 4.036973 -0.265417 -0.881508 28 6 0 6.333024 -0.185318 0.687628 29 6 0 5.244335 0.078625 -1.459325 30 6 0 6.401068 0.120855 -0.675768 31 6 0 7.651081 0.474210 -1.265732 32 1 0 -1.516355 -1.984671 1.025801 33 1 0 -0.338583 1.115783 1.145171 34 1 0 -1.705197 0.377044 1.998913 35 1 0 -0.101487 -2.047697 -1.677015 36 1 0 -1.756172 -2.607094 -1.386151 37 1 0 -0.393837 -3.444395 -0.632687 38 1 0 -1.026780 1.259129 -1.300737 39 1 0 -2.679452 0.074508 -2.539659 40 1 0 -5.971760 -1.258702 0.891678 41 1 0 -5.066920 -0.258378 -3.176677 42 1 0 -3.653702 1.967998 2.354734 43 1 0 3.073733 -1.158493 3.221084 44 1 0 -3.098679 4.356354 -1.001215 45 1 0 5.086045 -0.768894 2.306773 46 1 0 3.137217 -0.299668 -1.477141 47 1 0 7.227847 -0.154849 1.291979 48 1 0 5.298184 0.315272 -2.512069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518679 4.240064 6.279773 0.000000 5 N 4.941232 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337469 8.666629 3.075647 4.858799 7 N 5.852295 4.488328 6.283997 2.841169 1.350205 8 N 7.008615 4.511431 5.880389 4.799395 2.183564 9 N 9.328493 12.824355 15.686379 9.475068 11.222478 10 C 3.786671 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543404 2.883931 6.361716 2.398238 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822549 14 C 3.954059 4.140965 6.358527 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290719 16 C 5.210164 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251723 9.921506 4.310580 5.664765 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785907 3.399288 5.780881 4.212633 1.338865 22 C 1.710317 5.996441 10.105887 5.029183 5.791505 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626052 11.066764 5.110333 6.666033 25 C 6.972043 4.996910 6.157739 4.057084 2.083992 26 C 4.692397 8.702020 12.365262 6.453784 7.744206 27 C 4.963131 8.060538 11.000157 4.866672 6.835905 28 C 6.063433 9.975094 13.459788 7.382098 8.796629 29 C 6.277311 9.418781 12.211715 6.037220 8.005570 30 C 6.748423 10.301426 13.394032 7.206557 8.917233 31 C 8.171207 11.689767 14.646539 8.435413 10.172173 32 H 2.788452 2.392100 6.060857 3.295996 4.032917 33 H 3.236871 3.872030 7.397232 2.524681 2.072517 34 H 3.184688 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974481 6.910337 2.510427 5.181397 36 H 4.820705 3.960297 5.425583 3.092552 5.111947 37 H 3.909466 4.667692 7.042290 3.831217 5.900321 38 H 5.131455 4.526936 6.302805 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892298 40 H 6.938942 2.573578 2.603267 5.817683 4.983139 41 H 8.298888 5.180633 2.589078 4.749571 5.408203 42 H 5.648165 2.990750 5.848353 4.863897 2.123798 43 H 2.442510 6.799895 11.062931 6.058442 6.586805 44 H 7.925273 5.990193 6.566781 4.655634 3.121579 45 H 4.421378 8.664815 12.603438 6.928583 7.922159 46 H 4.892388 7.452186 10.081997 3.978118 6.234148 47 H 6.760358 10.823909 14.448643 8.405954 9.670299 48 H 7.097904 9.901155 12.328080 6.218761 8.363252 6 7 8 9 10 6 N 0.000000 7 N 5.203949 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589586 10.927040 13.014374 0.000000 10 C 3.206151 2.955338 4.401938 10.344146 0.000000 11 C 2.479790 4.452506 5.824842 10.010163 1.553489 12 C 3.578273 2.420356 3.594054 10.432284 1.543457 13 C 4.636126 3.281042 4.147214 11.760321 1.526419 14 C 2.980712 5.377087 6.881302 10.012108 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505317 4.074046 4.245520 12.877027 2.557949 17 C 5.434135 3.598495 4.517700 12.113562 2.540576 18 C 1.375802 6.064803 7.816790 6.845028 4.389792 19 C 6.826848 4.960203 4.705558 14.159870 3.846171 20 C 6.768927 4.565593 4.953602 13.457468 3.829727 21 C 6.083340 2.197314 1.321087 12.483851 3.520768 22 C 2.309349 6.452574 7.902797 7.752271 4.739254 23 C 7.345164 5.140498 5.021271 14.397325 4.310281 24 C 2.448498 6.838574 8.750977 5.378753 5.505858 25 C 6.509548 1.320303 1.352110 12.077372 4.057656 26 C 3.734541 7.966552 9.785658 4.820136 6.773424 27 C 2.820550 6.749133 8.844209 4.820511 5.594572 28 C 4.865295 8.865957 10.773582 3.501916 7.877825 29 C 4.202003 7.785676 9.922978 3.501749 6.886153 30 C 5.056046 8.788469 10.840414 2.586257 7.930796 31 C 6.448514 9.941889 12.019439 1.159565 9.250575 32 H 3.318611 4.916899 5.905595 10.905047 2.132823 33 H 3.017995 2.715250 4.196056 9.464806 2.150606 34 H 3.977835 3.295395 3.911182 11.034077 2.194111 35 H 2.727897 5.317446 7.084590 9.207609 2.809714 36 H 4.013347 5.451993 6.765725 10.959746 2.750785 37 H 3.219173 6.383882 7.831074 10.051019 3.485418 38 H 3.790118 2.022813 4.123748 9.716749 1.926986 39 H 5.191692 3.547344 4.891002 11.394903 2.708207 40 H 7.568734 5.763569 5.187624 15.010915 4.704396 41 H 7.498575 5.172827 5.592603 13.845858 4.699421 42 H 6.386835 3.221634 2.148615 13.041035 3.915779 43 H 3.348707 7.281859 8.626947 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325229 4.891238 45 H 4.094907 8.304129 9.957365 5.620079 7.044873 46 H 2.438929 6.065555 8.218428 5.636988 4.838863 47 H 5.828509 9.780645 11.619457 3.483766 8.844227 48 H 4.828559 7.985287 10.187721 3.483556 7.229812 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400707 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376858 22 C 3.901949 4.473673 6.137170 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155923 6.497111 24 C 4.919832 5.544267 6.993917 5.289856 3.574053 25 C 5.581897 3.464025 3.998325 6.491619 6.157094 26 C 6.148099 6.641917 8.275843 6.581888 4.716048 27 C 5.193692 5.855496 7.017845 5.293073 4.109098 28 C 7.334742 7.787292 9.377828 7.640355 5.960094 29 C 6.552061 7.126012 8.283779 6.557428 5.490806 30 C 7.512326 8.003215 9.385702 7.633652 6.287951 31 C 8.884027 9.332732 10.683530 8.931522 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625486 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640879 6.466006 41 H 5.587626 5.716931 3.413997 5.323681 6.974750 42 H 4.944648 2.859099 3.758276 6.230451 5.516779 43 H 4.933408 5.329760 7.130530 5.814565 3.485205 44 H 6.436099 4.443670 4.779954 7.212146 7.011177 45 H 6.334654 6.773655 8.533656 6.910533 4.843370 46 H 4.539809 5.299924 6.186285 4.506470 3.702072 47 H 8.272114 8.666222 10.353246 8.623407 6.853539 48 H 7.012047 7.590548 8.540697 6.864727 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410764 4.182225 6.836624 4.138281 4.804076 22 C 6.631724 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083539 25 C 4.525751 4.135591 7.347426 5.119586 4.766209 26 C 9.090097 9.062554 2.502870 10.451018 10.430052 27 C 8.091878 7.500316 2.474429 9.379231 8.864547 28 C 10.282360 10.051920 3.768525 11.633218 11.429333 29 C 9.407737 8.663011 3.750569 10.676537 10.014235 30 C 10.429461 9.877691 4.258802 11.740386 11.245473 31 C 11.772337 11.092322 5.685474 13.067211 12.447932 32 H 2.762487 3.830824 4.305384 3.980708 4.797047 33 H 4.117811 4.453458 3.631024 5.440120 5.704011 34 H 2.948164 4.200767 4.651185 4.234478 5.202721 35 H 4.557807 3.782427 4.045016 5.573039 4.940562 36 H 3.381298 2.936640 5.318386 4.156246 3.786663 37 H 4.560111 4.568724 4.300797 5.513612 5.517177 38 H 3.949305 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353272 4.695453 7.065876 4.017500 5.210533 43 H 7.544071 8.250247 2.210291 8.889713 9.512425 44 H 5.393286 4.648551 8.085353 5.858485 5.160752 45 H 9.206282 9.448617 2.733142 10.574192 10.794256 46 H 7.338332 6.552753 2.660253 8.577055 7.901314 47 H 11.206773 11.074436 4.640916 12.568377 12.452180 48 H 9.750342 8.750777 4.615147 10.960716 10.063741 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761451 8.801035 0.000000 24 C 7.896394 2.531834 9.738133 0.000000 25 C 2.087147 7.657196 5.202297 8.122597 0.000000 26 C 8.912045 3.017881 11.033329 1.399100 9.211212 27 C 8.141488 3.764934 9.692189 1.398722 8.031943 28 C 9.995371 4.397609 12.129748 2.417550 10.092099 29 C 9.312481 4.943824 10.918372 2.418300 9.024050 30 C 10.181107 5.202204 12.082109 2.792497 10.010471 31 C 11.436376 6.605427 13.347025 4.219188 11.123788 32 H 4.767354 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780978 6.088320 4.662050 3.880037 34 H 2.642336 4.406320 5.187478 5.937516 4.126717 35 H 6.316095 4.846448 5.701642 4.826106 6.494158 36 H 5.972471 5.788610 4.296704 6.344174 6.424798 37 H 6.863825 4.692744 5.909592 5.329502 7.510080 38 H 3.744422 5.590428 5.040339 5.599560 3.221470 39 H 4.668073 7.182956 3.362987 7.318939 4.213315 40 H 4.589985 8.502924 2.156410 9.959655 5.817697 41 H 5.635162 9.353994 2.137022 9.740789 5.274024 42 H 1.077115 6.822366 4.895906 8.238477 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441039 44 H 3.128021 8.504411 5.727347 8.732607 1.077061 45 H 9.000550 2.719319 11.276717 2.156614 9.517946 46 H 7.565187 4.027253 8.792126 2.139464 7.353689 47 H 10.826340 5.055486 13.115517 3.397027 10.980791 48 H 9.686271 5.882191 11.069590 3.398077 9.185478 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702886 5.016038 6.812676 6.247245 7.051851 34 H 6.926196 6.456167 8.163867 7.768169 8.539970 35 H 6.178237 4.575609 7.103726 5.757295 6.927361 36 H 7.653995 6.268863 8.694864 7.498369 8.630580 37 H 6.517110 5.458927 7.590486 6.699551 7.673565 38 H 6.893231 5.304864 7.759301 6.383230 7.540503 39 H 8.694846 6.926426 9.576410 7.997096 9.269956 40 H 11.122612 10.213008 12.353199 11.537610 12.547786 41 H 11.112820 9.388755 12.037314 10.458721 11.743641 42 H 9.189158 8.637585 10.351363 9.863662 10.662751 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824028 8.502507 10.603585 9.386943 10.406275 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370114 3.318767 0.000000 34 H 9.909959 2.561310 1.772638 0.000000 35 H 8.162810 3.051400 4.246005 4.686545 0.000000 36 H 9.899765 2.502486 4.719848 4.512908 1.770738 37 H 8.970892 2.478190 4.894799 4.821658 1.768292 38 H 8.713357 4.021779 2.544922 3.482243 3.454396 39 H 10.416456 4.278495 4.487973 4.651811 3.448741 40 H 13.901050 4.516155 6.118425 4.701617 6.456067 41 H 12.881613 5.766058 6.551631 6.204167 5.486910 42 H 11.963999 4.685926 3.630333 2.540554 6.708132 43 H 6.614329 5.154682 4.596265 5.166212 5.904581 44 H 11.432337 6.842598 4.767222 5.174695 7.102938 45 H 4.570285 6.834522 5.859003 6.894122 6.664563 46 H 4.584599 5.546141 4.578341 5.999155 3.685750 47 H 2.667719 8.937571 7.673781 8.976744 8.131231 48 H 2.667347 8.015249 6.766784 8.330673 5.952931 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061702 4.609041 2.381088 0.000000 40 H 4.977735 6.181761 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206956 6.988948 4.556937 5.337560 4.233855 43 H 6.830303 5.665769 6.565514 8.234416 9.341153 44 H 7.102120 8.264604 3.738352 4.569110 6.585325 45 H 7.989531 6.769626 7.381981 9.192507 11.158740 46 H 5.410892 4.803202 4.449701 5.924744 9.460682 47 H 9.690123 8.521474 8.767005 10.624906 13.251730 48 H 7.718281 7.075753 6.508714 7.981316 11.877480 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392872 7.468861 0.000000 44 H 5.468305 4.156283 9.291933 0.000000 45 H 11.550392 9.158387 2.244360 10.207872 0.000000 46 H 8.378424 8.120477 4.776497 7.796887 4.282069 47 H 13.082083 11.137505 4.688860 11.499862 2.448300 48 H 10.402219 10.322477 6.323702 9.440356 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067892966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669730980 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3154 2866. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000703 -0.000003366 -0.000001997 2 9 0.000000403 -0.000003321 -0.000000893 3 9 0.000000124 0.000000009 -0.000000519 4 8 -0.000000224 0.000001321 0.000000645 5 7 -0.000000662 -0.000001667 0.000003050 6 7 0.000000279 0.000000067 -0.000001439 7 7 -0.000000662 -0.000000159 0.000003906 8 7 -0.000001054 -0.000002377 0.000005219 9 7 -0.000000376 0.000004816 0.000000361 10 6 0.000000024 -0.000000269 -0.000000009 11 6 0.000000431 -0.000000637 -0.000001862 12 6 -0.000000208 -0.000001839 0.000001296 13 6 0.000000011 -0.000000231 -0.000000084 14 6 0.000000614 0.000001024 -0.000003113 15 6 0.000000443 -0.000000935 -0.000001703 16 6 0.000000199 -0.000001756 -0.000000515 17 6 -0.000000109 0.000001410 0.000000154 18 6 0.000000313 -0.000000691 -0.000001391 19 6 0.000000368 -0.000001699 -0.000000644 20 6 -0.000000119 0.000001511 0.000000003 21 6 -0.000000621 -0.000002787 0.000003642 22 6 0.000000478 -0.000002402 -0.000001591 23 6 0.000000039 -0.000000070 -0.000000400 24 6 0.000000235 0.000000502 -0.000000992 25 6 -0.000001057 -0.000000560 0.000005185 26 6 0.000000211 -0.000000195 -0.000000990 27 6 0.000000000 0.000002333 -0.000000632 28 6 0.000000103 0.000000921 -0.000000675 29 6 -0.000000178 0.000003444 -0.000000228 30 6 -0.000000121 0.000002754 -0.000000352 31 6 -0.000000360 0.000003887 0.000000118 32 1 0.000000641 -0.000001807 -0.000002391 33 1 -0.000000242 -0.000001625 0.000001649 34 1 0.000000047 -0.000003144 0.000000770 35 1 0.000000407 0.000002188 -0.000002574 36 1 0.000000609 0.000001338 -0.000003176 37 1 0.000000905 0.000000729 -0.000004418 38 1 -0.000000519 0.000001445 0.000001919 39 1 -0.000000274 0.000002610 0.000000462 40 1 0.000000407 -0.000002922 -0.000001025 41 1 -0.000000237 0.000002767 0.000000223 42 1 -0.000000335 -0.000004150 0.000003012 43 1 0.000000595 -0.000003403 -0.000001672 44 1 -0.000001376 0.000000450 0.000006184 45 1 0.000000406 -0.000001595 -0.000001358 46 1 -0.000000058 0.000002859 -0.000000539 47 1 0.000000142 0.000000370 -0.000000705 48 1 -0.000000344 0.000004853 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006184 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000033 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -1.55D-11 DEPred=-1.08D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.00742960D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00004 -0.00004 -3.07006 D90 0.07128 -0.00000 0.00000 -0.00004 -0.00004 0.07124 D91 0.07357 -0.00000 0.00000 -0.00004 -0.00004 0.07353 D92 -3.06832 -0.00000 0.00000 -0.00005 -0.00005 -3.06837 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.067386D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564424 2.599775 2 9 0 -3.557542 -0.955208 1.729965 3 9 0 -6.923253 -0.957185 -1.512647 4 8 0 -0.782797 0.323026 -1.210281 5 7 0 -2.190483 1.985942 0.815548 6 7 0 1.565191 -1.041340 0.233704 7 7 0 -1.982646 2.729255 -0.292307 8 7 0 -3.806309 3.454627 0.811006 9 7 0 8.667013 0.761016 -1.745556 10 6 0 -1.503978 -0.181566 -0.113329 11 6 0 -0.863017 -1.542978 0.272747 12 6 0 -1.380922 0.814006 1.059682 13 6 0 -2.968598 -0.394081 -0.487067 14 6 0 -0.774499 -2.470705 -0.935646 15 6 0 0.493438 -1.360960 0.887043 16 6 0 -3.929606 -0.773110 0.443005 17 6 0 -3.407209 -0.213334 -1.795955 18 6 0 2.658351 -0.932578 1.061957 19 6 0 -5.260546 -0.969045 0.133869 20 6 0 -4.733951 -0.399441 -2.159453 21 6 0 -3.286288 2.421617 1.449550 22 6 0 2.399022 -1.179752 2.382810 23 6 0 -5.637143 -0.774503 -1.182861 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976694 3.597027 -0.247136 26 6 0 5.120960 -0.528688 1.253757 27 6 0 4.036992 -0.265477 -0.881526 28 6 0 6.333023 -0.185278 0.687637 29 6 0 5.244358 0.078554 -1.459342 30 6 0 6.401080 0.120833 -0.675773 31 6 0 7.651096 0.474177 -1.265736 32 1 0 -1.516350 -1.984671 1.025791 33 1 0 -0.338593 1.115788 1.145186 34 1 0 -1.705204 0.377036 1.998920 35 1 0 -0.101482 -2.047672 -1.677026 36 1 0 -1.756166 -2.607076 -1.386166 37 1 0 -0.393829 -3.444379 -0.632708 38 1 0 -1.026784 1.259150 -1.300721 39 1 0 -2.679455 0.074539 -2.539654 40 1 0 -5.971757 -1.258727 0.891667 41 1 0 -5.066921 -0.258352 -3.176676 42 1 0 -3.653726 1.967971 2.354740 43 1 0 3.073733 -1.158478 3.221080 44 1 0 -3.098699 4.356360 -1.001184 45 1 0 5.086030 -0.768791 2.306793 46 1 0 3.137245 -0.299767 -1.477169 47 1 0 7.227836 -0.154768 1.291998 48 1 0 5.298218 0.315153 -2.512097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518671 4.240064 6.279774 0.000000 5 N 4.941220 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075652 4.858813 7 N 5.852281 4.488335 6.284001 2.841171 1.350205 8 N 7.008605 4.511432 5.880373 4.799391 2.183564 9 N 9.328493 12.824369 15.686391 9.475087 11.222518 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543393 2.883933 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411433 2.822548 14 C 3.954065 4.140959 6.358525 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290722 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251725 9.921508 4.310581 5.664773 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785897 3.399288 5.780868 4.212630 1.338865 22 C 1.710317 5.996439 10.105886 5.029177 5.791501 23 C 7.462298 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626058 11.066768 5.110340 6.666051 25 C 6.972031 4.996915 6.157734 4.057082 2.083992 26 C 4.692396 8.702016 12.365260 6.453778 7.744196 27 C 4.963132 8.060556 11.000170 4.866702 6.835963 28 C 6.063432 9.975094 13.459789 7.382097 8.796630 29 C 6.277313 9.418800 12.211730 6.037251 8.005630 30 C 6.748423 10.301437 13.394041 7.206572 8.917265 31 C 8.171208 11.689779 14.646549 8.435430 10.172210 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236857 3.872031 7.397232 2.524681 2.072516 34 H 3.184678 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910336 2.510428 5.181399 36 H 4.820709 3.960290 5.425580 3.092552 5.111945 37 H 3.909476 4.667685 7.042287 3.831217 5.900321 38 H 5.131444 4.526938 6.302808 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329440 3.892292 40 H 6.938939 2.573578 2.603267 5.817683 4.983143 41 H 8.298887 5.180634 2.589078 4.749571 5.408198 42 H 5.648157 2.990747 5.848336 4.863893 2.123798 43 H 2.442509 6.799893 11.062930 6.058436 6.586799 44 H 7.925260 5.990197 6.566778 4.655632 3.121579 45 H 4.421377 8.664803 12.603431 6.928565 7.922121 46 H 4.892392 7.452214 10.082017 3.978170 6.234236 47 H 6.760356 10.823904 14.448641 8.405947 9.670283 48 H 7.097906 9.901181 12.328102 6.218805 8.363336 6 7 8 9 10 6 N 0.000000 7 N 5.203962 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589587 10.927083 13.014427 0.000000 10 C 3.206157 2.955339 4.401933 10.344163 0.000000 11 C 2.479790 4.452508 5.824838 10.010166 1.553489 12 C 3.578286 2.420356 3.594053 10.432314 1.543457 13 C 4.636130 3.281046 4.147205 11.760336 1.526419 14 C 2.980707 5.377089 6.881295 10.012099 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245514 12.877040 2.557949 17 C 5.434139 3.598495 4.517683 12.113577 2.540576 18 C 1.375802 6.064808 7.816801 6.845028 4.389795 19 C 6.826850 4.960210 4.705549 14.159882 3.846171 20 C 6.768930 4.565594 4.953583 13.457482 3.829727 21 C 6.083354 2.197314 1.321087 12.483898 3.520764 22 C 2.309349 6.452565 7.902795 7.752271 4.739251 23 C 7.345167 5.140502 5.021255 14.397338 4.310281 24 C 2.448499 6.838590 8.750999 5.378753 5.505866 25 C 6.509560 1.320303 1.352110 12.077423 4.057654 26 C 3.734543 7.966537 9.785650 4.820136 6.773420 27 C 2.820550 6.749196 8.844276 4.820511 5.594598 28 C 4.865297 8.865953 10.773587 3.501916 7.877826 29 C 4.202004 7.785741 9.923050 3.501749 6.886179 30 C 5.056048 8.788502 10.840456 2.586257 7.930810 31 C 6.448516 9.941927 12.019487 1.159565 9.250591 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018011 2.715248 4.196058 9.464840 2.150607 34 H 3.977847 3.295395 3.911182 11.034104 2.194111 35 H 2.727892 5.317448 7.084585 9.207602 2.809715 36 H 4.013343 5.451995 6.765715 10.959739 2.750784 37 H 3.219165 6.383883 7.831067 10.051002 3.485418 38 H 3.790125 2.022815 4.123744 9.716776 1.926986 39 H 5.191697 3.547341 4.890983 11.394920 2.708208 40 H 7.568736 5.763576 5.187618 15.010927 4.704396 41 H 7.498578 5.172827 5.592581 13.845872 4.699421 42 H 6.386849 3.221634 2.148615 13.041081 3.915774 43 H 3.348707 7.281848 8.626944 7.722481 5.747006 44 H 7.239612 2.096557 2.144263 12.325282 4.891236 45 H 4.094910 8.304084 9.957325 5.620079 7.044858 46 H 2.438928 6.065653 8.218525 5.636988 4.838904 47 H 5.828511 9.780623 11.619443 3.483766 8.844221 48 H 4.828559 7.985382 10.187822 3.483556 7.229847 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876371 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436997 4.368968 2.443189 4.850099 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376861 22 C 3.901948 4.473670 6.137168 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544282 6.993923 5.289852 3.574053 25 C 5.581895 3.464024 3.998322 6.491616 6.157094 26 C 6.148101 6.641910 8.275841 6.581896 4.716049 27 C 5.193693 5.855542 7.017866 5.293053 4.109099 28 C 7.334744 7.787293 9.377829 7.640359 5.960096 29 C 6.552063 7.126059 8.283801 6.557409 5.490807 30 C 7.512328 8.003240 9.385714 7.633646 6.287952 31 C 8.884029 9.332760 10.683544 8.931514 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161219 3.517204 1.086993 2.720286 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897206 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640873 6.466005 41 H 5.587629 5.716928 3.413998 5.323684 6.974751 42 H 4.944644 2.859099 3.758265 6.230444 5.516782 43 H 4.933407 5.329755 7.130528 5.814568 3.485204 44 H 6.436098 4.443669 4.779951 7.212144 7.011177 45 H 6.334656 6.773625 8.533645 6.910552 4.843372 46 H 4.539810 5.299994 6.186317 4.506436 3.702073 47 H 8.272116 8.666211 10.353242 8.623418 6.853540 48 H 7.012048 7.590611 8.540726 6.864699 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182211 6.836635 4.138273 4.804060 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715250 1.466499 9.231322 9.083544 25 C 4.525752 4.135581 7.347433 5.119586 4.766200 26 C 9.090094 9.062552 2.502870 10.451016 10.430051 27 C 8.091895 7.500336 2.474430 9.379246 8.864564 28 C 10.282361 10.051921 3.768526 11.633219 11.429334 29 C 9.407756 8.663032 3.750569 10.676554 10.014254 30 C 10.429472 9.877703 4.258803 11.740395 11.245484 31 C 11.772349 11.092336 5.685475 13.067222 12.447945 32 H 2.762486 3.830826 4.305384 3.980707 4.797050 33 H 4.117811 4.453457 3.631033 5.440120 5.704009 34 H 2.948164 4.200766 4.651194 4.234478 5.202719 35 H 4.557804 3.782429 4.045014 5.573036 4.940564 36 H 3.381293 2.936643 5.318384 4.156240 3.786664 37 H 4.560105 4.568726 4.300794 5.513607 5.517178 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353262 4.695437 7.065889 4.017487 5.210514 43 H 7.544068 8.250245 2.210291 8.889711 9.512423 44 H 5.393288 4.648542 8.085359 5.858487 5.160744 45 H 9.206271 9.448607 2.733142 10.574182 10.794248 46 H 7.338359 6.552784 2.660254 8.577079 7.901340 47 H 11.206769 11.074433 4.640916 12.568373 12.452177 48 H 9.750368 8.750807 4.615148 10.960739 10.063767 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761438 8.801034 0.000000 24 C 7.896415 2.531834 9.738137 0.000000 25 C 2.087146 7.657190 5.202293 8.122616 0.000000 26 C 8.912039 3.017879 11.033327 1.399100 9.211200 27 C 8.141549 3.764935 9.692204 1.398722 8.032010 28 C 9.995376 4.397607 12.129749 2.417551 10.092099 29 C 9.312546 4.943825 10.918389 2.418300 9.024123 30 C 10.181144 5.202204 12.082119 2.792497 10.010509 31 C 11.436419 6.605427 13.347036 4.219188 11.123833 32 H 4.767350 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780973 6.088320 4.662069 3.880037 34 H 2.642337 4.406318 5.187477 5.937531 4.126717 35 H 6.316092 4.846450 5.701641 4.826102 6.494156 36 H 5.972463 5.788612 4.296701 6.344171 6.424793 37 H 6.863820 4.692750 5.909590 5.329494 7.510077 38 H 3.744419 5.590420 5.040342 5.599569 3.221468 39 H 4.668059 7.182954 3.362987 7.318945 4.213302 40 H 4.589980 8.502923 2.156410 9.959660 5.817699 41 H 5.635145 9.353993 2.137023 9.740794 5.274012 42 H 1.077115 6.822368 4.895889 8.238498 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441031 44 H 3.128021 8.504404 5.727344 8.732625 1.077061 45 H 9.000515 2.719316 11.276709 2.156614 9.517901 46 H 7.565275 4.027256 8.792149 2.139464 7.353790 47 H 10.826328 5.055483 13.115514 3.397027 10.980771 48 H 9.686360 5.882193 11.069614 3.398077 9.185582 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702877 5.016094 6.812678 6.247300 7.051881 34 H 6.926191 6.456208 8.163869 7.768210 8.539992 35 H 6.178244 4.575588 7.103731 5.757276 6.927354 36 H 7.654002 6.268846 8.694868 7.498353 8.630574 37 H 6.517123 5.458892 7.590492 6.699517 7.673551 38 H 6.893219 5.304908 7.759297 6.383274 7.540523 39 H 8.694845 6.926447 9.576412 7.997118 9.269969 40 H 11.122609 10.213023 12.353199 11.537626 12.547795 41 H 11.112819 9.388771 12.037316 10.458739 11.743652 42 H 9.189155 8.637642 10.351370 9.863722 10.662788 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824014 8.502576 10.603583 9.387020 10.406315 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370146 3.318767 0.000000 34 H 9.909984 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246008 4.686546 0.000000 36 H 9.899758 2.502486 4.719849 4.512907 1.770738 37 H 8.970876 2.478189 4.894801 4.821658 1.768292 38 H 8.713381 4.021779 2.544920 3.482242 3.454397 39 H 10.416471 4.278499 4.487971 4.651809 3.448747 40 H 13.901061 4.516153 6.118426 4.701617 6.456063 41 H 12.881625 5.766062 6.551629 6.204165 5.486912 42 H 11.964041 4.685921 3.630337 2.540554 6.708127 43 H 6.614329 5.154682 4.596258 5.166209 5.904583 44 H 11.432385 6.842597 4.767221 5.174695 7.102936 45 H 4.570285 6.834526 5.858968 6.894096 6.664580 46 H 4.584599 5.546139 4.578427 5.999215 3.685711 47 H 2.667719 8.937572 7.673768 8.976735 8.131242 48 H 2.667347 8.015246 6.766858 8.330728 5.952902 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061708 4.609047 2.381088 0.000000 40 H 4.977728 6.181754 5.966492 4.938706 0.000000 41 H 4.436613 6.201640 4.705818 2.493313 4.286128 42 H 6.206945 6.988942 4.556934 5.337545 4.233844 43 H 6.830306 5.665775 6.565504 8.234413 9.341151 44 H 7.102116 8.264601 3.738351 4.569098 6.585329 45 H 7.989548 6.769659 7.381950 9.192497 11.158731 46 H 5.410862 4.803143 4.449775 5.924777 9.460704 47 H 9.690133 8.521491 8.766990 10.624903 13.251727 48 H 7.718256 7.075703 6.508780 7.981348 11.877502 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392871 7.468864 0.000000 44 H 5.468293 4.156282 9.291925 0.000000 45 H 11.550385 9.158356 2.244352 10.207824 0.000000 46 H 8.378448 8.120557 4.776501 7.796992 4.282069 47 H 13.082081 11.137497 4.688856 11.499839 2.448299 48 H 10.402244 10.322558 6.323704 9.440468 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063202910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665040860 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 488 434. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1613 989. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000003141 -0.000002042 2 9 0.000000402 -0.000003357 -0.000000752 3 9 0.000000104 0.000000008 -0.000000532 4 8 -0.000000234 0.000001439 0.000000619 5 7 -0.000000397 -0.000001783 0.000002894 6 7 0.000000307 0.000000204 -0.000001352 7 7 -0.000001019 -0.000000216 0.000003987 8 7 -0.000000848 -0.000001991 0.000004935 9 7 -0.000000433 0.000004832 0.000000382 10 6 0.000000004 -0.000000312 0.000000057 11 6 0.000000453 -0.000000600 -0.000001832 12 6 -0.000000129 -0.000001795 0.000001382 13 6 0.000000074 -0.000000199 -0.000000173 14 6 0.000000590 0.000001009 -0.000003069 15 6 0.000000447 -0.000001157 -0.000001750 16 6 0.000000270 -0.000001708 -0.000000584 17 6 -0.000000145 0.000001393 0.000000151 18 6 0.000000359 -0.000000615 -0.000001305 19 6 0.000000160 -0.000001711 -0.000000737 20 6 -0.000000093 0.000001494 0.000000042 21 6 -0.000000580 -0.000002990 0.000003659 22 6 0.000000574 -0.000002574 -0.000001718 23 6 0.000000141 -0.000000049 -0.000000394 24 6 0.000000125 0.000000491 -0.000000978 25 6 -0.000001128 -0.000000522 0.000005189 26 6 0.000000262 -0.000000198 -0.000001071 27 6 -0.000000061 0.000002337 -0.000000532 28 6 0.000000071 0.000000895 -0.000000686 29 6 -0.000000185 0.000003464 -0.000000237 30 6 -0.000000126 0.000002734 -0.000000205 31 6 -0.000000194 0.000003897 0.000000041 32 1 0.000000633 -0.000001815 -0.000002363 33 1 -0.000000255 -0.000001635 0.000001648 34 1 0.000000036 -0.000003180 0.000000803 35 1 0.000000421 0.000002209 -0.000002601 36 1 0.000000594 0.000001328 -0.000003194 37 1 0.000000916 0.000000717 -0.000004427 38 1 -0.000000497 0.000001415 0.000001882 39 1 -0.000000279 0.000002597 0.000000478 40 1 0.000000423 -0.000002918 -0.000000999 41 1 -0.000000237 0.000002757 0.000000256 42 1 -0.000000438 -0.000004249 0.000003148 43 1 0.000000593 -0.000003416 -0.000001700 44 1 -0.000001376 0.000000414 0.000006241 45 1 0.000000394 -0.000001624 -0.000001335 46 1 -0.000000089 0.000002878 -0.000000557 47 1 0.000000122 0.000000353 -0.000000736 48 1 -0.000000342 0.000004890 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000033 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -1.91D-11 DEPred=-1.07D-11 R= 1.79D+00 Trust test= 1.79D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-2.02468953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96123 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00004 0.00004 -3.07002 D90 0.07124 0.00000 0.00000 0.00004 0.00004 0.07128 D91 0.07353 0.00000 0.00000 0.00004 0.00004 0.07357 D92 -3.06837 0.00000 0.00000 0.00005 0.00005 -3.06832 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.070424D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564438 2.599781 2 9 0 -3.557543 -0.955187 1.729971 3 9 0 -6.923255 -0.957182 -1.512640 4 8 0 -0.782795 0.323006 -1.210289 5 7 0 -2.190470 1.985943 0.815530 6 7 0 1.565187 -1.041343 0.233711 7 7 0 -1.982635 2.729244 -0.292333 8 7 0 -3.806282 3.454644 0.810988 9 7 0 8.666995 0.761059 -1.745552 10 6 0 -1.503976 -0.181574 -0.113332 11 6 0 -0.863021 -1.542986 0.272754 12 6 0 -1.380914 0.814006 1.059671 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470722 -0.935632 15 6 0 0.493435 -1.360968 0.887050 16 6 0 -3.929607 -0.773100 0.443009 17 6 0 -3.407207 -0.213352 -1.795957 18 6 0 2.658348 -0.932585 1.061962 19 6 0 -5.260548 -0.969032 0.133877 20 6 0 -4.733950 -0.399457 -2.159452 21 6 0 -3.286266 2.421634 1.449537 22 6 0 2.399022 -1.179767 2.382815 23 6 0 -5.637144 -0.774503 -1.182856 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976675 3.597026 -0.247162 26 6 0 5.120965 -0.528739 1.253748 27 6 0 4.036973 -0.265417 -0.881508 28 6 0 6.333024 -0.185318 0.687628 29 6 0 5.244335 0.078625 -1.459325 30 6 0 6.401068 0.120855 -0.675768 31 6 0 7.651081 0.474210 -1.265732 32 1 0 -1.516355 -1.984671 1.025801 33 1 0 -0.338583 1.115783 1.145171 34 1 0 -1.705197 0.377044 1.998913 35 1 0 -0.101487 -2.047697 -1.677015 36 1 0 -1.756172 -2.607094 -1.386151 37 1 0 -0.393837 -3.444395 -0.632687 38 1 0 -1.026780 1.259129 -1.300737 39 1 0 -2.679452 0.074508 -2.539659 40 1 0 -5.971760 -1.258702 0.891677 41 1 0 -5.066920 -0.258378 -3.176677 42 1 0 -3.653702 1.967998 2.354734 43 1 0 3.073733 -1.158493 3.221084 44 1 0 -3.098679 4.356354 -1.001215 45 1 0 5.086045 -0.768894 2.306773 46 1 0 3.137216 -0.299668 -1.477141 47 1 0 7.227847 -0.154849 1.291979 48 1 0 5.298184 0.315272 -2.512069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518679 4.240064 6.279773 0.000000 5 N 4.941232 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075646 4.858799 7 N 5.852295 4.488328 6.283997 2.841169 1.350205 8 N 7.008615 4.511431 5.880389 4.799395 2.183564 9 N 9.328493 12.824355 15.686379 9.475068 11.222478 10 C 3.786671 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543404 2.883931 6.361716 2.398238 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822549 14 C 3.954059 4.140965 6.358527 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290719 16 C 5.210164 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251723 9.921506 4.310580 5.664765 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785907 3.399288 5.780881 4.212633 1.338865 22 C 1.710317 5.996441 10.105887 5.029183 5.791505 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066764 5.110333 6.666033 25 C 6.972043 4.996910 6.157739 4.057084 2.083992 26 C 4.692397 8.702020 12.365262 6.453784 7.744206 27 C 4.963131 8.060538 11.000157 4.866672 6.835905 28 C 6.063433 9.975094 13.459788 7.382098 8.796629 29 C 6.277311 9.418781 12.211715 6.037220 8.005570 30 C 6.748423 10.301426 13.394032 7.206557 8.917233 31 C 8.171207 11.689768 14.646539 8.435413 10.172173 32 H 2.788452 2.392100 6.060857 3.295996 4.032917 33 H 3.236871 3.872030 7.397232 2.524681 2.072517 34 H 3.184688 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974481 6.910337 2.510427 5.181397 36 H 4.820705 3.960297 5.425583 3.092552 5.111947 37 H 3.909466 4.667692 7.042290 3.831217 5.900321 38 H 5.131455 4.526936 6.302805 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892298 40 H 6.938942 2.573578 2.603267 5.817683 4.983139 41 H 8.298888 5.180633 2.589078 4.749571 5.408203 42 H 5.648165 2.990750 5.848353 4.863897 2.123798 43 H 2.442510 6.799895 11.062931 6.058442 6.586805 44 H 7.925273 5.990193 6.566781 4.655634 3.121579 45 H 4.421379 8.664816 12.603438 6.928583 7.922159 46 H 4.892388 7.452186 10.081997 3.978118 6.234148 47 H 6.760358 10.823909 14.448643 8.405954 9.670299 48 H 7.097904 9.901155 12.328080 6.218761 8.363252 6 7 8 9 10 6 N 0.000000 7 N 5.203949 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589586 10.927040 13.014374 0.000000 10 C 3.206151 2.955338 4.401938 10.344146 0.000000 11 C 2.479790 4.452506 5.824842 10.010163 1.553489 12 C 3.578273 2.420356 3.594054 10.432284 1.543457 13 C 4.636126 3.281042 4.147214 11.760321 1.526419 14 C 2.980712 5.377087 6.881302 10.012108 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505317 4.074046 4.245520 12.877027 2.557949 17 C 5.434135 3.598495 4.517700 12.113562 2.540576 18 C 1.375802 6.064803 7.816790 6.845028 4.389792 19 C 6.826848 4.960203 4.705558 14.159870 3.846171 20 C 6.768927 4.565593 4.953602 13.457467 3.829727 21 C 6.083340 2.197314 1.321087 12.483851 3.520768 22 C 2.309349 6.452574 7.902797 7.752271 4.739254 23 C 7.345164 5.140498 5.021271 14.397325 4.310281 24 C 2.448498 6.838574 8.750977 5.378753 5.505858 25 C 6.509548 1.320303 1.352110 12.077372 4.057656 26 C 3.734541 7.966552 9.785658 4.820136 6.773424 27 C 2.820550 6.749133 8.844209 4.820511 5.594572 28 C 4.865295 8.865957 10.773582 3.501916 7.877825 29 C 4.202003 7.785675 9.922978 3.501749 6.886153 30 C 5.056046 8.788469 10.840414 2.586257 7.930796 31 C 6.448514 9.941889 12.019439 1.159565 9.250575 32 H 3.318611 4.916899 5.905595 10.905047 2.132823 33 H 3.017995 2.715250 4.196056 9.464806 2.150606 34 H 3.977835 3.295395 3.911182 11.034077 2.194111 35 H 2.727897 5.317446 7.084590 9.207609 2.809714 36 H 4.013347 5.451993 6.765725 10.959746 2.750785 37 H 3.219173 6.383882 7.831074 10.051019 3.485418 38 H 3.790118 2.022813 4.123748 9.716749 1.926986 39 H 5.191692 3.547344 4.891002 11.394903 2.708207 40 H 7.568734 5.763569 5.187624 15.010915 4.704396 41 H 7.498575 5.172827 5.592603 13.845858 4.699421 42 H 6.386835 3.221634 2.148615 13.041035 3.915779 43 H 3.348707 7.281859 8.626947 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325229 4.891238 45 H 4.094907 8.304129 9.957365 5.620079 7.044873 46 H 2.438929 6.065555 8.218428 5.636988 4.838863 47 H 5.828509 9.780645 11.619457 3.483766 8.844227 48 H 4.828559 7.985287 10.187721 3.483556 7.229812 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400707 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376858 22 C 3.901949 4.473673 6.137170 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155923 6.497111 24 C 4.919832 5.544267 6.993917 5.289856 3.574053 25 C 5.581897 3.464025 3.998325 6.491619 6.157094 26 C 6.148099 6.641917 8.275843 6.581888 4.716048 27 C 5.193692 5.855496 7.017845 5.293073 4.109098 28 C 7.334742 7.787292 9.377828 7.640355 5.960094 29 C 6.552061 7.126012 8.283779 6.557428 5.490806 30 C 7.512326 8.003215 9.385702 7.633652 6.287951 31 C 8.884027 9.332732 10.683530 8.931522 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625486 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640879 6.466006 41 H 5.587626 5.716931 3.413997 5.323681 6.974750 42 H 4.944648 2.859099 3.758276 6.230451 5.516779 43 H 4.933408 5.329760 7.130530 5.814565 3.485205 44 H 6.436099 4.443670 4.779954 7.212146 7.011177 45 H 6.334654 6.773655 8.533656 6.910533 4.843370 46 H 4.539809 5.299924 6.186285 4.506470 3.702072 47 H 8.272114 8.666222 10.353246 8.623407 6.853539 48 H 7.012047 7.590548 8.540697 6.864727 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410764 4.182225 6.836624 4.138281 4.804076 22 C 6.631724 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083539 25 C 4.525751 4.135591 7.347426 5.119586 4.766209 26 C 9.090097 9.062554 2.502870 10.451018 10.430052 27 C 8.091877 7.500316 2.474429 9.379231 8.864547 28 C 10.282360 10.051920 3.768525 11.633218 11.429333 29 C 9.407737 8.663011 3.750569 10.676537 10.014235 30 C 10.429461 9.877691 4.258802 11.740386 11.245473 31 C 11.772337 11.092322 5.685474 13.067211 12.447932 32 H 2.762487 3.830824 4.305384 3.980708 4.797047 33 H 4.117811 4.453458 3.631023 5.440120 5.704011 34 H 2.948164 4.200767 4.651186 4.234478 5.202721 35 H 4.557807 3.782427 4.045016 5.573039 4.940562 36 H 3.381298 2.936640 5.318386 4.156246 3.786663 37 H 4.560110 4.568724 4.300797 5.513612 5.517177 38 H 3.949305 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353272 4.695453 7.065876 4.017500 5.210533 43 H 7.544071 8.250247 2.210291 8.889713 9.512425 44 H 5.393286 4.648551 8.085353 5.858485 5.160752 45 H 9.206282 9.448617 2.733142 10.574192 10.794256 46 H 7.338332 6.552753 2.660253 8.577055 7.901314 47 H 11.206773 11.074436 4.640916 12.568377 12.452180 48 H 9.750342 8.750777 4.615147 10.960716 10.063741 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761451 8.801035 0.000000 24 C 7.896394 2.531834 9.738133 0.000000 25 C 2.087147 7.657196 5.202297 8.122597 0.000000 26 C 8.912045 3.017881 11.033329 1.399100 9.211212 27 C 8.141488 3.764934 9.692189 1.398722 8.031943 28 C 9.995371 4.397609 12.129748 2.417550 10.092099 29 C 9.312481 4.943824 10.918372 2.418300 9.024050 30 C 10.181107 5.202204 12.082109 2.792497 10.010471 31 C 11.436376 6.605427 13.347025 4.219188 11.123788 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780978 6.088320 4.662050 3.880037 34 H 2.642336 4.406320 5.187478 5.937516 4.126717 35 H 6.316095 4.846448 5.701642 4.826106 6.494158 36 H 5.972471 5.788610 4.296704 6.344174 6.424798 37 H 6.863825 4.692744 5.909592 5.329502 7.510080 38 H 3.744422 5.590428 5.040339 5.599560 3.221470 39 H 4.668073 7.182956 3.362987 7.318939 4.213315 40 H 4.589985 8.502924 2.156410 9.959655 5.817697 41 H 5.635162 9.353994 2.137022 9.740789 5.274024 42 H 1.077115 6.822366 4.895906 8.238477 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441039 44 H 3.128021 8.504411 5.727347 8.732607 1.077061 45 H 9.000550 2.719319 11.276717 2.156614 9.517946 46 H 7.565187 4.027253 8.792126 2.139464 7.353689 47 H 10.826340 5.055486 13.115517 3.397027 10.980791 48 H 9.686271 5.882191 11.069590 3.398077 9.185478 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702886 5.016038 6.812676 6.247245 7.051851 34 H 6.926196 6.456167 8.163867 7.768169 8.539970 35 H 6.178236 4.575609 7.103726 5.757295 6.927361 36 H 7.653995 6.268863 8.694864 7.498369 8.630580 37 H 6.517110 5.458927 7.590486 6.699551 7.673565 38 H 6.893231 5.304864 7.759301 6.383230 7.540503 39 H 8.694846 6.926426 9.576410 7.997096 9.269956 40 H 11.122612 10.213008 12.353199 11.537610 12.547786 41 H 11.112820 9.388755 12.037314 10.458721 11.743641 42 H 9.189158 8.637585 10.351363 9.863662 10.662751 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824028 8.502507 10.603585 9.386943 10.406275 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370114 3.318767 0.000000 34 H 9.909959 2.561310 1.772638 0.000000 35 H 8.162810 3.051400 4.246005 4.686545 0.000000 36 H 9.899765 2.502486 4.719848 4.512908 1.770738 37 H 8.970892 2.478190 4.894799 4.821658 1.768292 38 H 8.713357 4.021779 2.544922 3.482243 3.454396 39 H 10.416456 4.278496 4.487973 4.651811 3.448741 40 H 13.901050 4.516155 6.118425 4.701617 6.456067 41 H 12.881612 5.766058 6.551631 6.204167 5.486910 42 H 11.963999 4.685926 3.630333 2.540554 6.708132 43 H 6.614329 5.154682 4.596265 5.166212 5.904581 44 H 11.432337 6.842598 4.767222 5.174695 7.102938 45 H 4.570285 6.834522 5.859003 6.894122 6.664563 46 H 4.584599 5.546141 4.578341 5.999155 3.685750 47 H 2.667719 8.937571 7.673781 8.976744 8.131231 48 H 2.667347 8.015249 6.766784 8.330673 5.952931 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061702 4.609041 2.381088 0.000000 40 H 4.977735 6.181761 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206956 6.988948 4.556937 5.337560 4.233855 43 H 6.830303 5.665769 6.565514 8.234416 9.341153 44 H 7.102120 8.264604 3.738352 4.569110 6.585325 45 H 7.989531 6.769626 7.381981 9.192507 11.158740 46 H 5.410892 4.803202 4.449701 5.924744 9.460682 47 H 9.690123 8.521474 8.767005 10.624906 13.251730 48 H 7.718281 7.075753 6.508714 7.981316 11.877480 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392872 7.468861 0.000000 44 H 5.468305 4.156283 9.291933 0.000000 45 H 11.550392 9.158387 2.244360 10.207872 0.000000 46 H 8.378424 8.120477 4.776497 7.796886 4.282069 47 H 13.082083 11.137505 4.688860 11.499862 2.448300 48 H 10.402219 10.322477 6.323702 9.440356 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067911225 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669749239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1296 812. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000703 -0.000003370 -0.000001997 2 9 0.000000403 -0.000003321 -0.000000895 3 9 0.000000123 0.000000009 -0.000000519 4 8 -0.000000225 0.000001321 0.000000644 5 7 -0.000000657 -0.000001669 0.000003050 6 7 0.000000282 0.000000064 -0.000001440 7 7 -0.000000674 -0.000000167 0.000003901 8 7 -0.000001066 -0.000002386 0.000005205 9 7 -0.000000374 0.000004816 0.000000360 10 6 0.000000025 -0.000000267 -0.000000009 11 6 0.000000432 -0.000000638 -0.000001862 12 6 -0.000000210 -0.000001838 0.000001296 13 6 0.000000012 -0.000000231 -0.000000084 14 6 0.000000615 0.000001023 -0.000003113 15 6 0.000000441 -0.000000932 -0.000001700 16 6 0.000000200 -0.000001757 -0.000000510 17 6 -0.000000110 0.000001411 0.000000151 18 6 0.000000314 -0.000000691 -0.000001391 19 6 0.000000368 -0.000001699 -0.000000642 20 6 -0.000000117 0.000001511 0.000000002 21 6 -0.000000614 -0.000002781 0.000003647 22 6 0.000000477 -0.000002399 -0.000001592 23 6 0.000000039 -0.000000070 -0.000000401 24 6 0.000000235 0.000000502 -0.000000991 25 6 -0.000001044 -0.000000545 0.000005197 26 6 0.000000211 -0.000000195 -0.000000990 27 6 0.000000001 0.000002333 -0.000000633 28 6 0.000000103 0.000000921 -0.000000675 29 6 -0.000000177 0.000003444 -0.000000227 30 6 -0.000000121 0.000002754 -0.000000352 31 6 -0.000000363 0.000003886 0.000000119 32 1 0.000000641 -0.000001807 -0.000002391 33 1 -0.000000242 -0.000001625 0.000001648 34 1 0.000000047 -0.000003145 0.000000770 35 1 0.000000407 0.000002189 -0.000002574 36 1 0.000000609 0.000001338 -0.000003176 37 1 0.000000905 0.000000729 -0.000004418 38 1 -0.000000519 0.000001444 0.000001921 39 1 -0.000000274 0.000002610 0.000000462 40 1 0.000000407 -0.000002922 -0.000001025 41 1 -0.000000237 0.000002767 0.000000223 42 1 -0.000000335 -0.000004150 0.000003013 43 1 0.000000595 -0.000003403 -0.000001672 44 1 -0.000001377 0.000000450 0.000006184 45 1 0.000000406 -0.000001595 -0.000001358 46 1 -0.000000057 0.000002859 -0.000000539 47 1 0.000000141 0.000000369 -0.000000705 48 1 -0.000000345 0.000004853 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006184 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000033 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 1.46D-11 DEPred=-1.07D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.02774928D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00004 -0.00004 -3.07006 D90 0.07128 -0.00000 0.00000 -0.00004 -0.00004 0.07124 D91 0.07357 -0.00000 0.00000 -0.00004 -0.00004 0.07353 D92 -3.06832 -0.00000 0.00000 -0.00004 -0.00004 -3.06836 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.058087D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564424 2.599775 2 9 0 -3.557542 -0.955208 1.729965 3 9 0 -6.923253 -0.957185 -1.512647 4 8 0 -0.782797 0.323026 -1.210281 5 7 0 -2.190483 1.985942 0.815548 6 7 0 1.565191 -1.041340 0.233704 7 7 0 -1.982645 2.729255 -0.292307 8 7 0 -3.806309 3.454627 0.811005 9 7 0 8.667013 0.761016 -1.745556 10 6 0 -1.503978 -0.181566 -0.113329 11 6 0 -0.863017 -1.542978 0.272747 12 6 0 -1.380922 0.814006 1.059682 13 6 0 -2.968598 -0.394081 -0.487067 14 6 0 -0.774499 -2.470705 -0.935646 15 6 0 0.493438 -1.360960 0.887043 16 6 0 -3.929606 -0.773110 0.443005 17 6 0 -3.407209 -0.213334 -1.795955 18 6 0 2.658351 -0.932578 1.061957 19 6 0 -5.260546 -0.969045 0.133870 20 6 0 -4.733951 -0.399441 -2.159453 21 6 0 -3.286288 2.421617 1.449550 22 6 0 2.399022 -1.179752 2.382810 23 6 0 -5.637143 -0.774503 -1.182861 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976694 3.597027 -0.247136 26 6 0 5.120960 -0.528688 1.253757 27 6 0 4.036992 -0.265477 -0.881526 28 6 0 6.333023 -0.185278 0.687637 29 6 0 5.244358 0.078554 -1.459342 30 6 0 6.401080 0.120834 -0.675773 31 6 0 7.651096 0.474177 -1.265736 32 1 0 -1.516350 -1.984671 1.025791 33 1 0 -0.338593 1.115788 1.145186 34 1 0 -1.705204 0.377036 1.998920 35 1 0 -0.101482 -2.047672 -1.677026 36 1 0 -1.756166 -2.607076 -1.386166 37 1 0 -0.393829 -3.444379 -0.632708 38 1 0 -1.026784 1.259149 -1.300721 39 1 0 -2.679455 0.074538 -2.539654 40 1 0 -5.971757 -1.258727 0.891667 41 1 0 -5.066921 -0.258352 -3.176676 42 1 0 -3.653726 1.967971 2.354740 43 1 0 3.073733 -1.158478 3.221080 44 1 0 -3.098699 4.356360 -1.001184 45 1 0 5.086030 -0.768792 2.306793 46 1 0 3.137245 -0.299766 -1.477169 47 1 0 7.227836 -0.154769 1.291998 48 1 0 5.298218 0.315154 -2.512096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518671 4.240064 6.279774 0.000000 5 N 4.941220 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075652 4.858813 7 N 5.852281 4.488335 6.284001 2.841171 1.350205 8 N 7.008605 4.511432 5.880373 4.799391 2.183564 9 N 9.328493 12.824368 15.686391 9.475087 11.222518 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543393 2.883933 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140959 6.358525 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290722 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251725 9.921508 4.310581 5.664773 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785897 3.399288 5.780868 4.212630 1.338865 22 C 1.710317 5.996439 10.105886 5.029178 5.791501 23 C 7.462298 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626058 11.066768 5.110340 6.666051 25 C 6.972031 4.996915 6.157734 4.057082 2.083992 26 C 4.692396 8.702016 12.365260 6.453778 7.744197 27 C 4.963132 8.060556 11.000170 4.866702 6.835963 28 C 6.063432 9.975094 13.459789 7.382097 8.796630 29 C 6.277313 9.418800 12.211730 6.037251 8.005629 30 C 6.748423 10.301437 13.394041 7.206572 8.917265 31 C 8.171208 11.689779 14.646549 8.435430 10.172210 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236858 3.872031 7.397232 2.524681 2.072516 34 H 3.184678 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910336 2.510428 5.181399 36 H 4.820709 3.960290 5.425580 3.092552 5.111945 37 H 3.909476 4.667685 7.042287 3.831217 5.900321 38 H 5.131444 4.526938 6.302808 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329440 3.892292 40 H 6.938939 2.573578 2.603267 5.817683 4.983143 41 H 8.298887 5.180634 2.589078 4.749571 5.408198 42 H 5.648157 2.990747 5.848336 4.863893 2.123798 43 H 2.442509 6.799893 11.062930 6.058436 6.586799 44 H 7.925261 5.990197 6.566778 4.655632 3.121579 45 H 4.421377 8.664803 12.603431 6.928565 7.922121 46 H 4.892392 7.452213 10.082017 3.978169 6.234235 47 H 6.760356 10.823904 14.448641 8.405947 9.670283 48 H 7.097906 9.901181 12.328101 6.218804 8.363335 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589587 10.927082 13.014427 0.000000 10 C 3.206157 2.955339 4.401933 10.344163 0.000000 11 C 2.479790 4.452508 5.824838 10.010166 1.553489 12 C 3.578286 2.420356 3.594053 10.432314 1.543457 13 C 4.636130 3.281046 4.147205 11.760336 1.526419 14 C 2.980707 5.377089 6.881295 10.012099 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245514 12.877040 2.557949 17 C 5.434139 3.598495 4.517683 12.113577 2.540576 18 C 1.375802 6.064808 7.816800 6.845028 4.389795 19 C 6.826850 4.960210 4.705549 14.159882 3.846171 20 C 6.768930 4.565594 4.953583 13.457481 3.829727 21 C 6.083354 2.197314 1.321087 12.483897 3.520764 22 C 2.309349 6.452565 7.902795 7.752271 4.739251 23 C 7.345167 5.140502 5.021255 14.397338 4.310281 24 C 2.448499 6.838590 8.750999 5.378753 5.505866 25 C 6.509560 1.320303 1.352110 12.077423 4.057654 26 C 3.734543 7.966537 9.785651 4.820136 6.773420 27 C 2.820550 6.749195 8.844276 4.820511 5.594598 28 C 4.865297 8.865953 10.773587 3.501916 7.877826 29 C 4.202004 7.785741 9.923050 3.501749 6.886179 30 C 5.056048 8.788502 10.840456 2.586257 7.930809 31 C 6.448516 9.941927 12.019487 1.159565 9.250591 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018011 2.715248 4.196058 9.464840 2.150607 34 H 3.977847 3.295395 3.911182 11.034104 2.194111 35 H 2.727892 5.317448 7.084585 9.207602 2.809715 36 H 4.013343 5.451995 6.765715 10.959739 2.750784 37 H 3.219165 6.383883 7.831067 10.051002 3.485418 38 H 3.790125 2.022814 4.123744 9.716775 1.926986 39 H 5.191697 3.547341 4.890983 11.394920 2.708208 40 H 7.568736 5.763576 5.187618 15.010926 4.704396 41 H 7.498578 5.172827 5.592581 13.845872 4.699421 42 H 6.386849 3.221634 2.148615 13.041080 3.915774 43 H 3.348707 7.281848 8.626944 7.722481 5.747006 44 H 7.239612 2.096557 2.144263 12.325282 4.891236 45 H 4.094910 8.304085 9.957326 5.620079 7.044859 46 H 2.438928 6.065653 8.218525 5.636988 4.838903 47 H 5.828511 9.780623 11.619443 3.483766 8.844221 48 H 4.828559 7.985381 10.187821 3.483556 7.229847 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876371 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436997 4.368968 2.443189 4.850099 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376861 22 C 3.901948 4.473670 6.137168 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544282 6.993923 5.289852 3.574053 25 C 5.581895 3.464024 3.998322 6.491616 6.157094 26 C 6.148101 6.641910 8.275841 6.581896 4.716049 27 C 5.193693 5.855542 7.017866 5.293053 4.109099 28 C 7.334744 7.787293 9.377829 7.640359 5.960096 29 C 6.552063 7.126058 8.283800 6.557410 5.490807 30 C 7.512328 8.003240 9.385714 7.633646 6.287952 31 C 8.884029 9.332760 10.683544 8.931514 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161219 3.517204 1.086993 2.720286 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897206 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640873 6.466005 41 H 5.587629 5.716928 3.413998 5.323684 6.974751 42 H 4.944644 2.859099 3.758265 6.230444 5.516782 43 H 4.933407 5.329755 7.130528 5.814568 3.485204 44 H 6.436098 4.443669 4.779951 7.212144 7.011177 45 H 6.334656 6.773626 8.533645 6.910551 4.843372 46 H 4.539810 5.299994 6.186317 4.506436 3.702073 47 H 8.272116 8.666211 10.353242 8.623418 6.853540 48 H 7.012048 7.590610 8.540726 6.864699 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182211 6.836635 4.138273 4.804060 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715250 1.466499 9.231322 9.083544 25 C 4.525752 4.135581 7.347433 5.119586 4.766200 26 C 9.090094 9.062552 2.502870 10.451016 10.430051 27 C 8.091895 7.500336 2.474430 9.379246 8.864563 28 C 10.282361 10.051922 3.768526 11.633219 11.429334 29 C 9.407756 8.663031 3.750569 10.676553 10.014253 30 C 10.429472 9.877703 4.258803 11.740395 11.245484 31 C 11.772349 11.092336 5.685475 13.067222 12.447945 32 H 2.762486 3.830826 4.305384 3.980707 4.797050 33 H 4.117811 4.453457 3.631033 5.440120 5.704009 34 H 2.948164 4.200766 4.651194 4.234478 5.202719 35 H 4.557804 3.782429 4.045014 5.573036 4.940564 36 H 3.381293 2.936643 5.318384 4.156240 3.786664 37 H 4.560105 4.568726 4.300794 5.513607 5.517178 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353262 4.695437 7.065889 4.017487 5.210514 43 H 7.544068 8.250245 2.210291 8.889711 9.512423 44 H 5.393288 4.648542 8.085359 5.858487 5.160744 45 H 9.206271 9.448607 2.733142 10.574182 10.794248 46 H 7.338359 6.552783 2.660254 8.577078 7.901339 47 H 11.206769 11.074433 4.640916 12.568373 12.452177 48 H 9.750368 8.750806 4.615148 10.960739 10.063767 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761439 8.801034 0.000000 24 C 7.896415 2.531834 9.738137 0.000000 25 C 2.087146 7.657190 5.202293 8.122616 0.000000 26 C 8.912039 3.017879 11.033327 1.399100 9.211200 27 C 8.141549 3.764935 9.692204 1.398722 8.032010 28 C 9.995376 4.397607 12.129749 2.417551 10.092099 29 C 9.312546 4.943825 10.918389 2.418300 9.024122 30 C 10.181144 5.202204 12.082119 2.792497 10.010509 31 C 11.436418 6.605427 13.347036 4.219188 11.123833 32 H 4.767350 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780973 6.088320 4.662069 3.880037 34 H 2.642337 4.406318 5.187477 5.937531 4.126717 35 H 6.316092 4.846450 5.701641 4.826102 6.494156 36 H 5.972463 5.788612 4.296701 6.344171 6.424793 37 H 6.863820 4.692750 5.909590 5.329494 7.510077 38 H 3.744419 5.590420 5.040342 5.599569 3.221468 39 H 4.668059 7.182954 3.362987 7.318945 4.213302 40 H 4.589980 8.502923 2.156410 9.959659 5.817699 41 H 5.635145 9.353993 2.137023 9.740794 5.274012 42 H 1.077115 6.822368 4.895889 8.238498 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441032 44 H 3.128021 8.504404 5.727344 8.732625 1.077061 45 H 9.000515 2.719316 11.276709 2.156614 9.517901 46 H 7.565274 4.027256 8.792149 2.139464 7.353790 47 H 10.826328 5.055483 13.115514 3.397027 10.980772 48 H 9.686359 5.882193 11.069613 3.398077 9.185581 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702877 5.016094 6.812678 6.247300 7.051880 34 H 6.926191 6.456208 8.163869 7.768210 8.539992 35 H 6.178244 4.575588 7.103731 5.757276 6.927354 36 H 7.654002 6.268846 8.694868 7.498353 8.630574 37 H 6.517123 5.458892 7.590492 6.699517 7.673551 38 H 6.893220 5.304907 7.759297 6.383274 7.540523 39 H 8.694845 6.926447 9.576412 7.997118 9.269969 40 H 11.122609 10.213023 12.353199 11.537626 12.547795 41 H 11.112819 9.388770 12.037316 10.458739 11.743652 42 H 9.189155 8.637642 10.351370 9.863722 10.662788 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824014 8.502575 10.603583 9.387019 10.406314 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370146 3.318767 0.000000 34 H 9.909984 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246008 4.686546 0.000000 36 H 9.899758 2.502486 4.719849 4.512907 1.770738 37 H 8.970876 2.478189 4.894801 4.821658 1.768292 38 H 8.713381 4.021779 2.544920 3.482242 3.454397 39 H 10.416471 4.278499 4.487971 4.651809 3.448746 40 H 13.901061 4.516153 6.118426 4.701617 6.456063 41 H 12.881625 5.766062 6.551629 6.204165 5.486912 42 H 11.964041 4.685921 3.630337 2.540554 6.708127 43 H 6.614329 5.154682 4.596258 5.166209 5.904583 44 H 11.432385 6.842597 4.767221 5.174695 7.102936 45 H 4.570285 6.834526 5.858968 6.894097 6.664580 46 H 4.584599 5.546139 4.578426 5.999214 3.685712 47 H 2.667719 8.937572 7.673768 8.976735 8.131242 48 H 2.667347 8.015246 6.766857 8.330727 5.952902 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061708 4.609047 2.381088 0.000000 40 H 4.977728 6.181754 5.966492 4.938706 0.000000 41 H 4.436613 6.201640 4.705818 2.493313 4.286128 42 H 6.206945 6.988942 4.556934 5.337545 4.233844 43 H 6.830306 5.665775 6.565504 8.234413 9.341151 44 H 7.102116 8.264601 3.738351 4.569098 6.585329 45 H 7.989548 6.769659 7.381951 9.192498 11.158731 46 H 5.410863 4.803143 4.449774 5.924777 9.460704 47 H 9.690133 8.521491 8.766990 10.624903 13.251727 48 H 7.718256 7.075704 6.508779 7.981348 11.877502 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392871 7.468864 0.000000 44 H 5.468293 4.156282 9.291925 0.000000 45 H 11.550385 9.158357 2.244352 10.207824 0.000000 46 H 8.378447 8.120557 4.776501 7.796991 4.282069 47 H 13.082081 11.137497 4.688856 11.499839 2.448299 48 H 10.402244 10.322557 6.323704 9.440467 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063224653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665062603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 1613 989. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000610 -0.000003136 -0.000002041 2 9 0.000000402 -0.000003357 -0.000000751 3 9 0.000000105 0.000000008 -0.000000532 4 8 -0.000000234 0.000001438 0.000000620 5 7 -0.000000403 -0.000001781 0.000002895 6 7 0.000000305 0.000000206 -0.000001351 7 7 -0.000001005 -0.000000207 0.000003993 8 7 -0.000000835 -0.000001981 0.000004951 9 7 -0.000000434 0.000004832 0.000000383 10 6 0.000000004 -0.000000313 0.000000057 11 6 0.000000453 -0.000000600 -0.000001831 12 6 -0.000000128 -0.000001796 0.000001382 13 6 0.000000073 -0.000000199 -0.000000174 14 6 0.000000590 0.000001010 -0.000003069 15 6 0.000000448 -0.000001160 -0.000001752 16 6 0.000000269 -0.000001707 -0.000000587 17 6 -0.000000144 0.000001393 0.000000153 18 6 0.000000358 -0.000000614 -0.000001306 19 6 0.000000160 -0.000001710 -0.000000738 20 6 -0.000000094 0.000001494 0.000000043 21 6 -0.000000588 -0.000002997 0.000003652 22 6 0.000000575 -0.000002577 -0.000001717 23 6 0.000000142 -0.000000049 -0.000000393 24 6 0.000000126 0.000000492 -0.000000979 25 6 -0.000001143 -0.000000540 0.000005176 26 6 0.000000261 -0.000000198 -0.000001071 27 6 -0.000000062 0.000002336 -0.000000531 28 6 0.000000071 0.000000895 -0.000000686 29 6 -0.000000186 0.000003463 -0.000000238 30 6 -0.000000126 0.000002733 -0.000000205 31 6 -0.000000191 0.000003897 0.000000040 32 1 0.000000634 -0.000001815 -0.000002363 33 1 -0.000000254 -0.000001635 0.000001649 34 1 0.000000036 -0.000003179 0.000000802 35 1 0.000000421 0.000002209 -0.000002601 36 1 0.000000594 0.000001328 -0.000003194 37 1 0.000000916 0.000000716 -0.000004427 38 1 -0.000000497 0.000001417 0.000001880 39 1 -0.000000279 0.000002597 0.000000478 40 1 0.000000423 -0.000002918 -0.000001000 41 1 -0.000000237 0.000002757 0.000000256 42 1 -0.000000438 -0.000004248 0.000003146 43 1 0.000000593 -0.000003416 -0.000001700 44 1 -0.000001375 0.000000415 0.000006241 45 1 0.000000395 -0.000001624 -0.000001336 46 1 -0.000000089 0.000002878 -0.000000557 47 1 0.000000123 0.000000353 -0.000000736 48 1 -0.000000342 0.000004890 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000033 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= 1.05D-11 DEPred=-1.06D-11 R=-9.88D-01 Trust test=-9.88D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-2.04892125D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00004 0.00004 -3.07002 D90 0.07124 0.00000 0.00000 0.00004 0.00004 0.07128 D91 0.07353 0.00000 0.00000 0.00004 0.00004 0.07357 D92 -3.06836 0.00000 0.00000 0.00004 0.00004 -3.06832 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.057532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564438 2.599781 2 9 0 -3.557543 -0.955187 1.729971 3 9 0 -6.923255 -0.957182 -1.512640 4 8 0 -0.782795 0.323006 -1.210289 5 7 0 -2.190470 1.985943 0.815530 6 7 0 1.565187 -1.041343 0.233711 7 7 0 -1.982635 2.729244 -0.292333 8 7 0 -3.806282 3.454644 0.810988 9 7 0 8.666995 0.761058 -1.745552 10 6 0 -1.503976 -0.181574 -0.113332 11 6 0 -0.863021 -1.542986 0.272754 12 6 0 -1.380914 0.814006 1.059671 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470722 -0.935632 15 6 0 0.493435 -1.360968 0.887050 16 6 0 -3.929607 -0.773100 0.443009 17 6 0 -3.407207 -0.213352 -1.795957 18 6 0 2.658348 -0.932585 1.061962 19 6 0 -5.260548 -0.969032 0.133876 20 6 0 -4.733950 -0.399457 -2.159452 21 6 0 -3.286266 2.421634 1.449537 22 6 0 2.399022 -1.179767 2.382815 23 6 0 -5.637144 -0.774503 -1.182856 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976675 3.597026 -0.247162 26 6 0 5.120965 -0.528739 1.253748 27 6 0 4.036973 -0.265417 -0.881508 28 6 0 6.333024 -0.185318 0.687628 29 6 0 5.244335 0.078625 -1.459325 30 6 0 6.401068 0.120855 -0.675768 31 6 0 7.651081 0.474210 -1.265733 32 1 0 -1.516355 -1.984671 1.025801 33 1 0 -0.338583 1.115783 1.145171 34 1 0 -1.705197 0.377044 1.998913 35 1 0 -0.101487 -2.047697 -1.677015 36 1 0 -1.756172 -2.607094 -1.386151 37 1 0 -0.393837 -3.444395 -0.632687 38 1 0 -1.026780 1.259130 -1.300737 39 1 0 -2.679452 0.074508 -2.539659 40 1 0 -5.971760 -1.258702 0.891677 41 1 0 -5.066920 -0.258378 -3.176677 42 1 0 -3.653702 1.967998 2.354734 43 1 0 3.073733 -1.158493 3.221084 44 1 0 -3.098679 4.356354 -1.001215 45 1 0 5.086045 -0.768893 2.306773 46 1 0 3.137216 -0.299668 -1.477141 47 1 0 7.227847 -0.154849 1.291979 48 1 0 5.298184 0.315272 -2.512069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518679 4.240064 6.279773 0.000000 5 N 4.941232 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075646 4.858799 7 N 5.852294 4.488328 6.283997 2.841169 1.350205 8 N 7.008615 4.511431 5.880389 4.799395 2.183564 9 N 9.328493 12.824355 15.686379 9.475068 11.222478 10 C 3.786671 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543404 2.883931 6.361716 2.398238 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822549 14 C 3.954059 4.140965 6.358527 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290719 16 C 5.210164 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251723 9.921506 4.310580 5.664765 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785906 3.399288 5.780881 4.212633 1.338865 22 C 1.710317 5.996441 10.105887 5.029183 5.791505 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066764 5.110333 6.666033 25 C 6.972043 4.996910 6.157739 4.057084 2.083992 26 C 4.692397 8.702020 12.365262 6.453784 7.744206 27 C 4.963131 8.060538 11.000157 4.866672 6.835905 28 C 6.063433 9.975094 13.459788 7.382098 8.796629 29 C 6.277311 9.418781 12.211715 6.037220 8.005570 30 C 6.748423 10.301426 13.394032 7.206557 8.917233 31 C 8.171207 11.689768 14.646539 8.435413 10.172173 32 H 2.788452 2.392100 6.060857 3.295996 4.032917 33 H 3.236871 3.872030 7.397232 2.524681 2.072517 34 H 3.184688 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974481 6.910337 2.510427 5.181397 36 H 4.820705 3.960297 5.425583 3.092552 5.111947 37 H 3.909466 4.667692 7.042290 3.831217 5.900321 38 H 5.131455 4.526936 6.302805 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892298 40 H 6.938942 2.573578 2.603267 5.817683 4.983139 41 H 8.298888 5.180633 2.589078 4.749571 5.408203 42 H 5.648165 2.990750 5.848353 4.863897 2.123798 43 H 2.442510 6.799896 11.062931 6.058442 6.586805 44 H 7.925273 5.990193 6.566780 4.655634 3.121579 45 H 4.421379 8.664816 12.603438 6.928582 7.922159 46 H 4.892388 7.452186 10.081997 3.978118 6.234148 47 H 6.760358 10.823909 14.448643 8.405954 9.670299 48 H 7.097904 9.901155 12.328080 6.218761 8.363252 6 7 8 9 10 6 N 0.000000 7 N 5.203949 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589586 10.927040 13.014374 0.000000 10 C 3.206151 2.955338 4.401938 10.344146 0.000000 11 C 2.479790 4.452506 5.824842 10.010163 1.553489 12 C 3.578273 2.420356 3.594054 10.432284 1.543457 13 C 4.636126 3.281042 4.147214 11.760321 1.526419 14 C 2.980712 5.377087 6.881302 10.012108 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505317 4.074046 4.245520 12.877027 2.557949 17 C 5.434135 3.598495 4.517700 12.113562 2.540576 18 C 1.375802 6.064803 7.816790 6.845028 4.389792 19 C 6.826848 4.960203 4.705558 14.159870 3.846171 20 C 6.768927 4.565593 4.953602 13.457467 3.829727 21 C 6.083340 2.197314 1.321087 12.483851 3.520768 22 C 2.309349 6.452574 7.902797 7.752271 4.739254 23 C 7.345164 5.140498 5.021271 14.397325 4.310281 24 C 2.448498 6.838574 8.750977 5.378753 5.505858 25 C 6.509548 1.320303 1.352110 12.077372 4.057656 26 C 3.734541 7.966552 9.785658 4.820136 6.773424 27 C 2.820550 6.749133 8.844209 4.820511 5.594572 28 C 4.865295 8.865957 10.773582 3.501916 7.877825 29 C 4.202003 7.785676 9.922978 3.501749 6.886153 30 C 5.056046 8.788469 10.840414 2.586257 7.930796 31 C 6.448514 9.941889 12.019439 1.159565 9.250575 32 H 3.318611 4.916899 5.905595 10.905047 2.132823 33 H 3.017995 2.715250 4.196056 9.464806 2.150606 34 H 3.977835 3.295395 3.911182 11.034077 2.194111 35 H 2.727897 5.317446 7.084590 9.207609 2.809714 36 H 4.013347 5.451993 6.765725 10.959746 2.750785 37 H 3.219173 6.383882 7.831074 10.051019 3.485418 38 H 3.790118 2.022813 4.123748 9.716749 1.926986 39 H 5.191692 3.547344 4.891002 11.394903 2.708207 40 H 7.568734 5.763569 5.187624 15.010915 4.704396 41 H 7.498575 5.172827 5.592603 13.845858 4.699421 42 H 6.386835 3.221634 2.148615 13.041036 3.915779 43 H 3.348707 7.281859 8.626947 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325229 4.891238 45 H 4.094907 8.304129 9.957365 5.620079 7.044873 46 H 2.438929 6.065555 8.218428 5.636988 4.838863 47 H 5.828509 9.780645 11.619457 3.483766 8.844227 48 H 4.828559 7.985287 10.187721 3.483556 7.229812 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400707 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376858 22 C 3.901949 4.473673 6.137170 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155923 6.497111 24 C 4.919832 5.544267 6.993917 5.289856 3.574053 25 C 5.581897 3.464025 3.998325 6.491619 6.157094 26 C 6.148099 6.641917 8.275843 6.581888 4.716048 27 C 5.193692 5.855496 7.017845 5.293073 4.109098 28 C 7.334742 7.787292 9.377828 7.640355 5.960094 29 C 6.552061 7.126012 8.283779 6.557428 5.490806 30 C 7.512326 8.003215 9.385702 7.633652 6.287951 31 C 8.884027 9.332732 10.683530 8.931522 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625486 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640879 6.466006 41 H 5.587626 5.716931 3.413997 5.323681 6.974750 42 H 4.944648 2.859099 3.758276 6.230450 5.516779 43 H 4.933408 5.329760 7.130530 5.814565 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334654 6.773655 8.533656 6.910533 4.843370 46 H 4.539809 5.299924 6.186285 4.506470 3.702072 47 H 8.272114 8.666222 10.353246 8.623407 6.853539 48 H 7.012047 7.590548 8.540697 6.864727 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410764 4.182225 6.836624 4.138281 4.804076 22 C 6.631724 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083539 25 C 4.525751 4.135591 7.347426 5.119586 4.766209 26 C 9.090097 9.062554 2.502870 10.451018 10.430052 27 C 8.091878 7.500316 2.474429 9.379231 8.864547 28 C 10.282360 10.051920 3.768525 11.633218 11.429333 29 C 9.407737 8.663011 3.750569 10.676537 10.014235 30 C 10.429461 9.877691 4.258802 11.740386 11.245473 31 C 11.772337 11.092322 5.685474 13.067211 12.447932 32 H 2.762487 3.830824 4.305384 3.980708 4.797047 33 H 4.117811 4.453458 3.631024 5.440120 5.704011 34 H 2.948164 4.200767 4.651186 4.234478 5.202721 35 H 4.557807 3.782427 4.045016 5.573039 4.940562 36 H 3.381298 2.936640 5.318386 4.156246 3.786663 37 H 4.560110 4.568724 4.300797 5.513612 5.517177 38 H 3.949305 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353272 4.695453 7.065876 4.017500 5.210533 43 H 7.544071 8.250247 2.210291 8.889713 9.512425 44 H 5.393286 4.648550 8.085353 5.858485 5.160752 45 H 9.206282 9.448617 2.733142 10.574192 10.794256 46 H 7.338332 6.552753 2.660253 8.577055 7.901314 47 H 11.206773 11.074436 4.640916 12.568377 12.452180 48 H 9.750342 8.750777 4.615147 10.960716 10.063741 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761451 8.801035 0.000000 24 C 7.896394 2.531834 9.738133 0.000000 25 C 2.087147 7.657196 5.202297 8.122597 0.000000 26 C 8.912045 3.017881 11.033329 1.399100 9.211212 27 C 8.141488 3.764934 9.692189 1.398722 8.031943 28 C 9.995371 4.397609 12.129748 2.417550 10.092099 29 C 9.312481 4.943824 10.918372 2.418300 9.024050 30 C 10.181107 5.202204 12.082109 2.792497 10.010471 31 C 11.436376 6.605427 13.347025 4.219188 11.123788 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780978 6.088320 4.662050 3.880037 34 H 2.642336 4.406320 5.187478 5.937517 4.126717 35 H 6.316095 4.846448 5.701642 4.826106 6.494158 36 H 5.972471 5.788610 4.296704 6.344174 6.424798 37 H 6.863825 4.692744 5.909592 5.329502 7.510080 38 H 3.744422 5.590428 5.040339 5.599560 3.221470 39 H 4.668073 7.182956 3.362987 7.318939 4.213314 40 H 4.589985 8.502924 2.156410 9.959655 5.817697 41 H 5.635162 9.353994 2.137022 9.740789 5.274024 42 H 1.077115 6.822366 4.895906 8.238477 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441039 44 H 3.128021 8.504411 5.727347 8.732607 1.077061 45 H 9.000550 2.719319 11.276717 2.156614 9.517946 46 H 7.565187 4.027253 8.792126 2.139464 7.353689 47 H 10.826340 5.055486 13.115517 3.397027 10.980791 48 H 9.686272 5.882191 11.069590 3.398077 9.185478 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702886 5.016038 6.812676 6.247245 7.051851 34 H 6.926196 6.456167 8.163867 7.768170 8.539970 35 H 6.178236 4.575609 7.103726 5.757294 6.927361 36 H 7.653995 6.268863 8.694864 7.498369 8.630580 37 H 6.517110 5.458927 7.590486 6.699551 7.673565 38 H 6.893231 5.304864 7.759301 6.383230 7.540503 39 H 8.694846 6.926426 9.576410 7.997096 9.269956 40 H 11.122612 10.213008 12.353199 11.537610 12.547786 41 H 11.112820 9.388755 12.037314 10.458721 11.743641 42 H 9.189158 8.637585 10.351363 9.863662 10.662751 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824028 8.502507 10.603585 9.386943 10.406275 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370114 3.318767 0.000000 34 H 9.909959 2.561310 1.772638 0.000000 35 H 8.162810 3.051400 4.246005 4.686545 0.000000 36 H 9.899765 2.502486 4.719848 4.512908 1.770738 37 H 8.970892 2.478190 4.894799 4.821658 1.768292 38 H 8.713357 4.021779 2.544922 3.482243 3.454396 39 H 10.416456 4.278496 4.487973 4.651811 3.448741 40 H 13.901050 4.516155 6.118425 4.701617 6.456067 41 H 12.881612 5.766058 6.551631 6.204167 5.486910 42 H 11.963999 4.685926 3.630333 2.540554 6.708132 43 H 6.614329 5.154682 4.596265 5.166212 5.904581 44 H 11.432338 6.842598 4.767222 5.174695 7.102938 45 H 4.570285 6.834522 5.859003 6.894122 6.664563 46 H 4.584599 5.546141 4.578341 5.999155 3.685750 47 H 2.667719 8.937571 7.673781 8.976744 8.131231 48 H 2.667347 8.015249 6.766784 8.330674 5.952930 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061702 4.609041 2.381088 0.000000 40 H 4.977735 6.181761 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206956 6.988948 4.556937 5.337560 4.233855 43 H 6.830303 5.665769 6.565514 8.234415 9.341153 44 H 7.102120 8.264603 3.738352 4.569110 6.585325 45 H 7.989531 6.769626 7.381981 9.192507 11.158740 46 H 5.410892 4.803202 4.449701 5.924744 9.460682 47 H 9.690123 8.521474 8.767005 10.624906 13.251730 48 H 7.718281 7.075753 6.508714 7.981316 11.877480 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392872 7.468862 0.000000 44 H 5.468305 4.156283 9.291933 0.000000 45 H 11.550392 9.158387 2.244360 10.207872 0.000000 46 H 8.378424 8.120477 4.776497 7.796887 4.282069 47 H 13.082083 11.137505 4.688860 11.499862 2.448300 48 H 10.402219 10.322477 6.323702 9.440356 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067914334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669752348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3035 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1613 989. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000677 -0.000003386 -0.000001940 2 9 0.000000393 -0.000003318 -0.000000945 3 9 0.000000119 0.000000007 -0.000000526 4 8 -0.000000211 0.000001318 0.000000638 5 7 -0.000000752 -0.000001700 0.000003191 6 7 0.000000326 0.000000056 -0.000001379 7 7 -0.000000597 -0.000000190 0.000003851 8 7 -0.000001032 -0.000002489 0.000005209 9 7 -0.000000487 0.000004780 0.000000414 10 6 0.000000016 -0.000000271 -0.000000017 11 6 0.000000399 -0.000000650 -0.000001854 12 6 -0.000000206 -0.000001832 0.000001281 13 6 -0.000000015 -0.000000243 -0.000000038 14 6 0.000000614 0.000001016 -0.000003110 15 6 0.000000519 -0.000000902 -0.000001755 16 6 0.000000191 -0.000001765 -0.000000489 17 6 -0.000000083 0.000001419 0.000000157 18 6 0.000000255 -0.000000687 -0.000001488 19 6 0.000000418 -0.000001696 -0.000000634 20 6 -0.000000133 0.000001517 -0.000000025 21 6 -0.000000585 -0.000002750 0.000003598 22 6 0.000000496 -0.000002385 -0.000001606 23 6 0.000000021 -0.000000083 -0.000000364 24 6 0.000000239 0.000000508 -0.000001011 25 6 -0.000001134 -0.000000430 0.000005221 26 6 0.000000111 -0.000000199 -0.000000989 27 6 -0.000000018 0.000002304 -0.000000563 28 6 0.000000084 0.000000882 -0.000000442 29 6 -0.000000400 0.000003406 -0.000000329 30 6 -0.000000290 0.000002710 -0.000000313 31 6 0.000000114 0.000004023 -0.000000100 32 1 0.000000642 -0.000001805 -0.000002394 33 1 -0.000000232 -0.000001623 0.000001647 34 1 0.000000047 -0.000003145 0.000000768 35 1 0.000000412 0.000002193 -0.000002577 36 1 0.000000608 0.000001339 -0.000003176 37 1 0.000000904 0.000000734 -0.000004419 38 1 -0.000000522 0.000001446 0.000001921 39 1 -0.000000268 0.000002620 0.000000454 40 1 0.000000409 -0.000002925 -0.000001033 41 1 -0.000000240 0.000002773 0.000000215 42 1 -0.000000319 -0.000004136 0.000002969 43 1 0.000000595 -0.000003402 -0.000001663 44 1 -0.000001366 0.000000445 0.000006181 45 1 0.000000417 -0.000001564 -0.000001365 46 1 -0.000000023 0.000002841 -0.000000533 47 1 0.000000192 0.000000402 -0.000000696 48 1 -0.000000306 0.000004839 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006181 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000067 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 1.36D-12 DEPred=-1.06D-11 R=-1.29D-01 Trust test=-1.29D-01 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-9.54950679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27647 0.72353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 0.00000 3.29431 R2 3.23203 -0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 0.00000 -0.00000 2.65775 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73091 0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 0.00000 -0.00000 1.79042 A8 1.79168 0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 -0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 0.00000 1.98686 A37 2.11709 0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15971 0.00000 -0.00000 0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 -0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 0.00000 -0.00000 0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 0.00000 -0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 -0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 -0.00000 3.13147 D13 1.97097 -0.00000 -0.00001 0.00000 -0.00001 1.97096 D14 -2.23646 0.00000 -0.00001 0.00000 -0.00001 -2.23646 D15 -0.16931 -0.00000 -0.00001 0.00000 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 -0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00001 -0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00001 -0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 -0.00000 1.21776 D36 1.16959 0.00000 -0.00000 0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 0.00000 -0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 -0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 -0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 -0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 -0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 -0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 -0.00001 0.00000 -0.00001 1.84482 D64 -1.29073 -0.00000 -0.00001 0.00000 -0.00001 -1.29074 D65 -2.27492 -0.00000 -0.00001 0.00000 -0.00001 -2.27493 D66 0.87271 -0.00000 -0.00001 0.00000 -0.00001 0.87270 D67 -0.18638 -0.00000 -0.00001 0.00000 -0.00001 -0.18638 D68 2.96125 -0.00000 -0.00001 0.00000 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00756 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 -0.00003 -0.00000 -0.00003 -3.07005 D90 0.07128 -0.00000 -0.00003 -0.00000 -0.00003 0.07125 D91 0.07357 -0.00000 -0.00003 -0.00000 -0.00003 0.07354 D92 -3.06832 -0.00000 -0.00003 -0.00000 -0.00003 -3.06835 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.123237D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564430 2.599776 2 9 0 -3.557543 -0.955201 1.729967 3 9 0 -6.923254 -0.957183 -1.512644 4 8 0 -0.782797 0.323019 -1.210285 5 7 0 -2.190477 1.985941 0.815542 6 7 0 1.565189 -1.041341 0.233706 7 7 0 -1.982642 2.729251 -0.292316 8 7 0 -3.806297 3.454634 0.811002 9 7 0 8.667007 0.761032 -1.745554 10 6 0 -1.503978 -0.181569 -0.113330 11 6 0 -0.863019 -1.542981 0.272749 12 6 0 -1.380919 0.814005 1.059678 13 6 0 -2.968598 -0.394083 -0.487067 14 6 0 -0.774502 -2.470711 -0.935643 15 6 0 0.493437 -1.360964 0.887044 16 6 0 -3.929607 -0.773107 0.443006 17 6 0 -3.407209 -0.213340 -1.795955 18 6 0 2.658349 -0.932581 1.061958 19 6 0 -5.260547 -0.969040 0.133872 20 6 0 -4.733951 -0.399446 -2.159452 21 6 0 -3.286278 2.421624 1.449547 22 6 0 2.399021 -1.179759 2.382811 23 6 0 -5.637144 -0.774503 -1.182859 24 6 0 3.955752 -0.572924 0.480570 25 6 0 -2.976686 3.597027 -0.247144 26 6 0 5.120960 -0.528701 1.253755 27 6 0 4.036986 -0.265460 -0.881521 28 6 0 6.333022 -0.185288 0.687636 29 6 0 5.244351 0.078575 -1.459337 30 6 0 6.401076 0.120841 -0.675771 31 6 0 7.651091 0.474189 -1.265734 32 1 0 -1.516352 -1.984672 1.025794 33 1 0 -0.338589 1.115785 1.145180 34 1 0 -1.705201 0.377038 1.998918 35 1 0 -0.101484 -2.047681 -1.677023 36 1 0 -1.756169 -2.607083 -1.386162 37 1 0 -0.393832 -3.444385 -0.632702 38 1 0 -1.026783 1.259142 -1.300727 39 1 0 -2.679455 0.074528 -2.539656 40 1 0 -5.971759 -1.258718 0.891671 41 1 0 -5.066922 -0.258360 -3.176676 42 1 0 -3.653715 1.967981 2.354740 43 1 0 3.073732 -1.158485 3.221081 44 1 0 -3.098691 4.356359 -1.001193 45 1 0 5.086033 -0.768819 2.306788 46 1 0 3.137236 -0.299739 -1.477161 47 1 0 7.227838 -0.154788 1.291994 48 1 0 5.298208 0.315188 -2.512088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433318 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518674 4.240064 6.279773 0.000000 5 N 4.941224 3.369772 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666631 3.075650 4.858807 7 N 5.852285 4.488332 6.283999 2.841170 1.350205 8 N 7.008608 4.511433 5.880381 4.799393 2.183564 9 N 9.328494 12.824364 15.686387 9.475081 11.222503 10 C 3.786666 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543396 2.883933 6.361716 2.398238 1.445137 13 C 4.970093 2.361557 4.124099 2.411432 2.822548 14 C 3.954063 4.140961 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210161 1.351983 3.580555 3.719849 3.282636 17 C 6.197010 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251724 9.921507 4.310581 5.664770 19 C 6.520912 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583658 21 C 5.785900 3.399289 5.780874 4.212631 1.338865 22 C 1.710317 5.996439 10.105886 5.029179 5.791502 23 C 7.462298 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626056 11.066767 5.110337 6.666043 25 C 6.972034 4.996914 6.157737 4.057083 2.083992 26 C 4.692396 8.702016 12.365260 6.453779 7.744196 27 C 4.963132 8.060551 11.000167 4.866693 6.835944 28 C 6.063433 9.975093 13.459789 7.382097 8.796627 29 C 6.277312 9.418794 12.211725 6.037241 8.005610 30 C 6.748423 10.301433 13.394038 7.206567 8.917253 31 C 8.171208 11.689775 14.646546 8.435425 10.172196 32 H 2.788453 2.392097 6.060857 3.295995 4.032917 33 H 3.236862 3.872031 7.397232 2.524681 2.072516 34 H 3.184681 2.297469 6.429563 3.339570 2.055345 35 H 4.386796 4.974478 6.910337 2.510428 5.181398 36 H 4.820707 3.960293 5.425582 3.092552 5.111946 37 H 3.909473 4.667687 7.042288 3.831217 5.900321 38 H 5.131448 4.526938 6.302807 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329439 3.892294 40 H 6.938940 2.573578 2.603267 5.817683 4.983142 41 H 8.298887 5.180634 2.589078 4.749571 5.408200 42 H 5.648159 2.990750 5.848344 4.863895 2.123798 43 H 2.442509 6.799894 11.062930 6.058438 6.586801 44 H 7.925264 5.990196 6.566779 4.655633 3.121579 45 H 4.421377 8.664806 12.603433 6.928569 7.922129 46 H 4.892391 7.452206 10.082012 3.978154 6.234209 47 H 6.760357 10.823905 14.448641 8.405948 9.670284 48 H 7.097906 9.901173 12.328096 6.218792 8.363309 6 7 8 9 10 6 N 0.000000 7 N 5.203957 0.000000 8 N 7.028509 2.251491 0.000000 9 N 7.589587 10.927067 13.014407 0.000000 10 C 3.206155 2.955339 4.401936 10.344157 0.000000 11 C 2.479790 4.452507 5.824840 10.010165 1.553489 12 C 3.578281 2.420356 3.594054 10.432303 1.543457 13 C 4.636128 3.281044 4.147210 11.760331 1.526419 14 C 2.980709 5.377088 6.881299 10.012103 2.539390 15 C 1.295247 4.924602 6.456274 8.845377 2.526141 16 C 5.505319 4.074050 4.245518 12.877036 2.557949 17 C 5.434138 3.598495 4.517691 12.113572 2.540576 18 C 1.375802 6.064806 7.816795 6.845028 4.389794 19 C 6.826849 4.960207 4.705554 14.159878 3.846171 20 C 6.768929 4.565593 4.953592 13.457477 3.829727 21 C 6.083349 2.197314 1.321087 12.483880 3.520766 22 C 2.309349 6.452568 7.902795 7.752271 4.739252 23 C 7.345166 5.140500 5.021263 14.397334 4.310281 24 C 2.448499 6.838584 8.750990 5.378753 5.505863 25 C 6.509555 1.320303 1.352110 12.077404 4.057655 26 C 3.734542 7.966539 9.785648 4.820136 6.773421 27 C 2.820550 6.749176 8.844254 4.820512 5.594590 28 C 4.865296 8.865952 10.773581 3.501916 7.877825 29 C 4.202003 7.785720 9.923026 3.501749 6.886171 30 C 5.056047 8.788490 10.840439 2.586257 7.930805 31 C 6.448515 9.941914 12.019469 1.159565 9.250586 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018005 2.715249 4.196057 9.464827 2.150606 34 H 3.977842 3.295395 3.911182 11.034094 2.194111 35 H 2.727894 5.317447 7.084588 9.207605 2.809715 36 H 4.013345 5.451994 6.765720 10.959742 2.750785 37 H 3.219169 6.383882 7.831071 10.051008 3.485418 38 H 3.790122 2.022814 4.123746 9.716766 1.926986 39 H 5.191696 3.547342 4.890992 11.394915 2.708208 40 H 7.568735 5.763573 5.187622 15.010923 4.704396 41 H 7.498577 5.172826 5.592591 13.845868 4.699421 42 H 6.386843 3.221634 2.148615 13.041063 3.915777 43 H 3.348707 7.281852 8.626944 7.722482 5.747007 44 H 7.239607 2.096557 2.144263 12.325262 4.891237 45 H 4.094909 8.304095 9.957332 5.620079 7.044862 46 H 2.438928 6.065624 8.218496 5.636988 4.838891 47 H 5.828511 9.780626 11.619441 3.483766 8.844222 48 H 4.828559 7.985352 10.187790 3.483556 7.229836 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400711 5.861058 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712472 4.803966 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432142 5.994421 5.376860 22 C 3.901948 4.473670 6.137168 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919832 5.544276 6.993921 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641909 8.275841 6.581894 4.716048 27 C 5.193693 5.855527 7.017859 5.293059 4.109099 28 C 7.334744 7.787290 9.377828 7.640359 5.960095 29 C 6.552062 7.126043 8.283794 6.557416 5.490807 30 C 7.512327 8.003231 9.385710 7.633649 6.287952 31 C 8.884029 9.332750 10.683540 8.931518 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153940 5.039863 3.415770 5.640876 6.466005 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944647 2.859099 3.758271 6.230447 5.516781 43 H 4.933407 5.329756 7.130528 5.814567 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334655 6.773632 8.533647 6.910547 4.843372 46 H 4.539810 5.299973 6.186308 4.506446 3.702073 47 H 8.272116 8.666212 10.353243 8.623416 6.853539 48 H 7.012048 7.590591 8.540717 6.864708 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410762 4.182217 6.836630 4.138277 4.804068 22 C 6.631723 7.218613 1.368576 7.985682 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715249 1.466499 9.231321 9.083543 25 C 4.525753 4.135585 7.347430 5.119586 4.766204 26 C 9.090094 9.062552 2.502870 10.451016 10.430051 27 C 8.091890 7.500330 2.474429 9.379242 8.864559 28 C 10.282360 10.051921 3.768526 11.633218 11.429334 29 C 9.407750 8.663025 3.750569 10.676548 10.014248 30 C 10.429468 9.877699 4.258803 11.740392 11.245480 31 C 11.772345 11.092332 5.685475 13.067219 12.447941 32 H 2.762486 3.830825 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631029 5.440120 5.704010 34 H 2.948164 4.200766 4.651190 4.234478 5.202720 35 H 4.557805 3.782429 4.045015 5.573037 4.940563 36 H 3.381295 2.936642 5.318385 4.156243 3.786664 37 H 4.560108 4.568725 4.300796 5.513609 5.517178 38 H 3.949307 2.842514 4.895522 4.994760 4.151074 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353268 4.695444 7.065883 4.017494 5.210523 43 H 7.544069 8.250246 2.210291 8.889711 9.512423 44 H 5.393287 4.648546 8.085356 5.858487 5.160748 45 H 9.206273 9.448609 2.733142 10.574184 10.794250 46 H 7.338351 6.552775 2.660254 8.577072 7.901332 47 H 11.206769 11.074434 4.640916 12.568374 12.452178 48 H 9.750360 8.750798 4.615148 10.960732 10.063760 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761445 8.801034 0.000000 24 C 7.896406 2.531834 9.738136 0.000000 25 C 2.087146 7.657191 5.202295 8.122608 0.000000 26 C 8.912037 3.017879 11.033327 1.399100 9.211200 27 C 8.141529 3.764935 9.692199 1.398722 8.031989 28 C 9.995370 4.397608 12.129749 2.417551 10.092095 29 C 9.312524 4.943825 10.918384 2.418300 9.024099 30 C 10.181129 5.202204 12.082116 2.792497 10.010495 31 C 11.436402 6.605427 13.347033 4.219189 11.123816 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780974 6.088320 4.662061 3.880037 34 H 2.642336 4.406318 5.187477 5.937525 4.126717 35 H 6.316093 4.846450 5.701641 4.826104 6.494157 36 H 5.972467 5.788611 4.296702 6.344173 6.424796 37 H 6.863823 4.692748 5.909591 5.329497 7.510078 38 H 3.744420 5.590423 5.040341 5.599566 3.221469 39 H 4.668065 7.182955 3.362987 7.318943 4.213307 40 H 4.589983 8.502923 2.156410 9.959658 5.817699 41 H 5.635153 9.353993 2.137022 9.740793 5.274017 42 H 1.077115 6.822366 4.895898 8.238489 3.143558 43 H 7.510342 1.076282 9.768393 2.937898 8.441033 44 H 3.128021 8.504406 5.727346 8.732618 1.077061 45 H 9.000521 2.719316 11.276710 2.156614 9.517910 46 H 7.565248 4.027255 8.792143 2.139464 7.353760 47 H 10.826327 5.055484 13.115514 3.397027 10.980773 48 H 9.686331 5.882192 11.069607 3.398077 9.185549 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060075 7.492660 8.367447 33 H 5.702877 5.016076 6.812674 6.247282 7.051869 34 H 6.926190 6.456195 8.163866 7.768197 8.539984 35 H 6.178243 4.575595 7.103731 5.757282 6.927357 36 H 7.654001 6.268852 8.694868 7.498358 8.630577 37 H 6.517121 5.458903 7.590492 6.699528 7.673556 38 H 6.893222 5.304895 7.759297 6.383260 7.540516 39 H 8.694845 6.926441 9.576411 7.997112 9.269965 40 H 11.122609 10.213018 12.353198 11.537621 12.547792 41 H 11.112819 9.388766 12.037315 10.458734 11.743649 42 H 9.189152 8.637623 10.351363 9.863702 10.662773 43 H 2.908288 4.307748 4.241277 5.305489 5.281415 44 H 9.824015 8.502554 10.603580 9.386995 10.406300 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370134 3.318767 0.000000 34 H 9.909975 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246006 4.686546 0.000000 36 H 9.899761 2.502486 4.719848 4.512908 1.770738 37 H 8.970883 2.478189 4.894800 4.821658 1.768292 38 H 8.713373 4.021779 2.544921 3.482242 3.454397 39 H 10.416467 4.278498 4.487971 4.651810 3.448745 40 H 13.901057 4.516154 6.118426 4.701617 6.456065 41 H 12.881621 5.766060 6.551630 6.204165 5.486912 42 H 11.964025 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596260 5.166210 5.904582 44 H 11.432367 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834525 5.858975 6.894102 6.664576 46 H 4.584599 5.546140 4.578400 5.999196 3.685723 47 H 2.667720 8.937572 7.673769 8.976735 8.131240 48 H 2.667347 8.015247 6.766834 8.330710 5.952911 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061706 4.609045 2.381088 0.000000 40 H 4.977731 6.181757 5.966491 4.938706 0.000000 41 H 4.436612 6.201639 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337552 4.233850 43 H 6.830305 5.665773 6.565508 8.234414 9.341151 44 H 7.102118 8.264602 3.738351 4.569103 6.585328 45 H 7.989544 6.769651 7.381958 9.192500 11.158733 46 H 5.410871 4.803160 4.449753 5.924767 9.460697 47 H 9.690131 8.521488 8.766993 10.624903 13.251727 48 H 7.718264 7.075719 6.508760 7.981339 11.877495 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392871 7.468861 0.000000 44 H 5.468298 4.156283 9.291927 0.000000 45 H 11.550387 9.158361 2.244354 10.207835 0.000000 46 H 8.378441 8.120532 4.776500 7.796960 4.282069 47 H 13.082081 11.137494 4.688857 11.499841 2.448299 48 H 10.402237 10.322532 6.323704 9.440433 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900746 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064563080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666401071 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2265. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3148 636. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2265. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000674 -0.000003257 -0.000002043 2 9 0.000000418 -0.000003348 -0.000000766 3 9 0.000000119 0.000000009 -0.000000519 4 8 -0.000000250 0.000001384 0.000000634 5 7 -0.000000415 -0.000001704 0.000002822 6 7 0.000000299 0.000000135 -0.000001427 7 7 -0.000000942 -0.000000194 0.000003973 8 7 -0.000001021 -0.000002118 0.000004986 9 7 -0.000000401 0.000004826 0.000000373 10 6 0.000000023 -0.000000279 0.000000028 11 6 0.000000466 -0.000000617 -0.000001853 12 6 -0.000000176 -0.000001815 0.000001349 13 6 0.000000084 -0.000000201 -0.000000172 14 6 0.000000600 0.000001019 -0.000003093 15 6 0.000000376 -0.000001053 -0.000001689 16 6 0.000000243 -0.000001722 -0.000000571 17 6 -0.000000160 0.000001395 0.000000139 18 6 0.000000393 -0.000000657 -0.000001283 19 6 0.000000206 -0.000001711 -0.000000701 20 6 -0.000000089 0.000001499 0.000000052 21 6 -0.000000614 -0.000002894 0.000003728 22 6 0.000000521 -0.000002476 -0.000001680 23 6 0.000000112 -0.000000047 -0.000000438 24 6 0.000000177 0.000000488 -0.000000953 25 6 -0.000000979 -0.000000594 0.000005245 26 6 0.000000240 -0.000000197 -0.000001062 27 6 -0.000000048 0.000002332 -0.000000560 28 6 0.000000074 0.000000897 -0.000000675 29 6 -0.000000172 0.000003473 -0.000000260 30 6 -0.000000120 0.000002737 -0.000000225 31 6 -0.000000272 0.000003894 0.000000066 32 1 0.000000635 -0.000001815 -0.000002375 33 1 -0.000000257 -0.000001632 0.000001649 34 1 0.000000039 -0.000003165 0.000000796 35 1 0.000000412 0.000002198 -0.000002588 36 1 0.000000600 0.000001333 -0.000003186 37 1 0.000000912 0.000000721 -0.000004422 38 1 -0.000000507 0.000001426 0.000001905 39 1 -0.000000281 0.000002597 0.000000480 40 1 0.000000416 -0.000002919 -0.000001003 41 1 -0.000000233 0.000002758 0.000000250 42 1 -0.000000407 -0.000004220 0.000003129 43 1 0.000000584 -0.000003412 -0.000001698 44 1 -0.000001386 0.000000432 0.000006214 45 1 0.000000402 -0.000001622 -0.000001356 46 1 -0.000000081 0.000002882 -0.000000559 47 1 0.000000128 0.000000350 -0.000000733 48 1 -0.000000343 0.000004887 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000022 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -3.64D-12 DEPred=-3.12D-11 R= 1.16D-01 Trust test= 1.16D-01 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-9.16285150D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75435 0.24565 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 -0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 -0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 -0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 -0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 -0.00000 0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 -0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 -0.00000 0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 0.00000 2.10056 A75 2.09043 0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 -0.00000 3.13147 D13 1.97096 0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 -0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 -0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 -0.00000 0.00000 0.00000 0.13198 D20 -0.00463 0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 -0.00000 0.00000 -3.04001 D49 0.10128 0.00000 0.00000 -0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 -0.00000 0.00000 1.84482 D64 -1.29074 0.00000 0.00000 -0.00000 0.00000 -1.29074 D65 -2.27493 0.00000 0.00000 -0.00000 0.00000 -2.27492 D66 0.87270 0.00000 0.00000 -0.00000 0.00000 0.87270 D67 -0.18638 0.00000 0.00000 -0.00000 0.00000 -0.18638 D68 2.96124 0.00000 0.00000 -0.00000 0.00000 2.96124 D69 0.00562 0.00000 -0.00000 0.00000 -0.00000 0.00562 D70 3.13874 0.00000 -0.00000 0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 0.00000 0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 0.00000 -0.00000 0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07005 0.00000 0.00001 0.00000 0.00001 -3.07004 D90 0.07125 0.00000 0.00001 0.00000 0.00001 0.07125 D91 0.07354 0.00000 0.00001 0.00000 0.00001 0.07355 D92 -3.06835 0.00000 0.00001 0.00000 0.00001 -3.06834 D93 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.375242D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564430 2.599778 2 9 0 -3.557543 -0.955199 1.729968 3 9 0 -6.923253 -0.957184 -1.512645 4 8 0 -0.782796 0.323017 -1.210285 5 7 0 -2.190477 1.985942 0.815540 6 7 0 1.565189 -1.041341 0.233707 7 7 0 -1.982641 2.729250 -0.292319 8 7 0 -3.806297 3.454635 0.810997 9 7 0 8.667005 0.761035 -1.745555 10 6 0 -1.503978 -0.181569 -0.113330 11 6 0 -0.863019 -1.542981 0.272751 12 6 0 -1.380919 0.814006 1.059677 13 6 0 -2.968598 -0.394084 -0.487067 14 6 0 -0.774502 -2.470713 -0.935640 15 6 0 0.493437 -1.360964 0.887046 16 6 0 -3.929607 -0.773106 0.443007 17 6 0 -3.407208 -0.213342 -1.795955 18 6 0 2.658349 -0.932581 1.061960 19 6 0 -5.260547 -0.969039 0.133872 20 6 0 -4.733950 -0.399448 -2.159452 21 6 0 -3.286278 2.421625 1.449544 22 6 0 2.399022 -1.179759 2.382813 23 6 0 -5.637144 -0.774504 -1.182859 24 6 0 3.955752 -0.572924 0.480570 25 6 0 -2.976685 3.597027 -0.247148 26 6 0 5.120962 -0.528711 1.253753 27 6 0 4.036983 -0.265450 -0.881518 28 6 0 6.333024 -0.185297 0.687633 29 6 0 5.244347 0.078586 -1.459335 30 6 0 6.401075 0.120843 -0.675771 31 6 0 7.651089 0.474191 -1.265735 32 1 0 -1.516352 -1.984671 1.025796 33 1 0 -0.338589 1.115786 1.145180 34 1 0 -1.705202 0.377040 1.998917 35 1 0 -0.101484 -2.047683 -1.677021 36 1 0 -1.756169 -2.607084 -1.386159 37 1 0 -0.393832 -3.444386 -0.632698 38 1 0 -1.026782 1.259141 -1.300727 39 1 0 -2.679454 0.074525 -2.539656 40 1 0 -5.971759 -1.258717 0.891671 41 1 0 -5.066920 -0.258363 -3.176677 42 1 0 -3.653716 1.967983 2.354737 43 1 0 3.073733 -1.158484 3.221082 44 1 0 -3.098690 4.356358 -1.001198 45 1 0 5.086037 -0.768838 2.306784 46 1 0 3.137232 -0.299722 -1.477156 47 1 0 7.227841 -0.154805 1.291989 48 1 0 5.298202 0.315207 -2.512084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433319 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518674 4.240064 6.279773 0.000000 5 N 4.941226 3.369771 6.040000 2.975038 0.000000 6 N 2.557699 5.337471 8.666631 3.075650 4.858807 7 N 5.852287 4.488332 6.283999 2.841170 1.350205 8 N 7.008610 4.511432 5.880380 4.799392 2.183564 9 N 9.328494 12.824363 15.686385 9.475079 11.222501 10 C 3.786667 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543398 2.883933 6.361716 2.398238 1.445137 13 C 4.970093 2.361557 4.124099 2.411432 2.822548 14 C 3.954062 4.140961 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210162 1.351983 3.580555 3.719849 3.282636 17 C 6.197010 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251725 9.921507 4.310580 5.664770 19 C 6.520913 2.334081 2.340032 4.850404 4.315312 20 C 7.351536 4.101266 2.349995 4.127286 4.583658 21 C 5.785902 3.399289 5.780873 4.212631 1.338865 22 C 1.710317 5.996440 10.105887 5.029180 5.791503 23 C 7.462299 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626056 11.066766 5.110336 6.666043 25 C 6.972036 4.996914 6.157737 4.057083 2.083992 26 C 4.692397 8.702018 12.365261 6.453781 7.744201 27 C 4.963132 8.060548 11.000164 4.866689 6.835937 28 C 6.063433 9.975095 13.459789 7.382098 8.796630 29 C 6.277312 9.418791 12.211723 6.037237 8.005603 30 C 6.748423 10.301432 13.394037 7.206565 8.917251 31 C 8.171208 11.689775 14.646545 8.435423 10.172194 32 H 2.788453 2.392097 6.060857 3.295995 4.032917 33 H 3.236863 3.872030 7.397232 2.524681 2.072516 34 H 3.184683 2.297469 6.429563 3.339570 2.055345 35 H 4.386795 4.974478 6.910336 2.510428 5.181398 36 H 4.820707 3.960292 5.425581 3.092553 5.111946 37 H 3.909472 4.667688 7.042288 3.831217 5.900321 38 H 5.131449 4.526938 6.302807 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892294 40 H 6.938941 2.573578 2.603267 5.817683 4.983141 41 H 8.298887 5.180634 2.589078 4.749571 5.408200 42 H 5.648161 2.990749 5.848343 4.863894 2.123798 43 H 2.442509 6.799894 11.062930 6.058438 6.586802 44 H 7.925266 5.990196 6.566779 4.655633 3.121579 45 H 4.421377 8.664809 12.603435 6.928573 7.922139 46 H 4.892390 7.452201 10.082008 3.978146 6.234196 47 H 6.760357 10.823907 14.448642 8.405950 9.670291 48 H 7.097905 9.901170 12.328092 6.218785 8.363299 6 7 8 9 10 6 N 0.000000 7 N 5.203956 0.000000 8 N 7.028508 2.251491 0.000000 9 N 7.589587 10.927064 13.014404 0.000000 10 C 3.206154 2.955339 4.401936 10.344155 0.000000 11 C 2.479790 4.452507 5.824840 10.010165 1.553489 12 C 3.578281 2.420356 3.594054 10.432302 1.543457 13 C 4.636128 3.281044 4.147209 11.760329 1.526419 14 C 2.980709 5.377088 6.881298 10.012103 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505319 4.074050 4.245517 12.877035 2.557949 17 C 5.434137 3.598495 4.517691 12.113570 2.540576 18 C 1.375802 6.064806 7.816796 6.845029 4.389794 19 C 6.826849 4.960207 4.705553 14.159877 3.846171 20 C 6.768929 4.565594 4.953591 13.457475 3.829727 21 C 6.083348 2.197314 1.321087 12.483878 3.520765 22 C 2.309349 6.452569 7.902796 7.752271 4.739252 23 C 7.345166 5.140500 5.021262 14.397332 4.310281 24 C 2.448499 6.838583 8.750990 5.378753 5.505862 25 C 6.509555 1.320303 1.352110 12.077400 4.057655 26 C 3.734542 7.966544 9.785655 4.820136 6.773422 27 C 2.820550 6.749168 8.844246 4.820512 5.594586 28 C 4.865296 8.865955 10.773586 3.501916 7.877826 29 C 4.202003 7.785712 9.923018 3.501749 6.886167 30 C 5.056047 8.788487 10.840438 2.586257 7.930803 31 C 6.448515 9.941911 12.019466 1.159565 9.250584 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018005 2.715249 4.196057 9.464826 2.150606 34 H 3.977842 3.295395 3.911182 11.034093 2.194111 35 H 2.727894 5.317447 7.084587 9.207605 2.809715 36 H 4.013345 5.451994 6.765719 10.959742 2.750785 37 H 3.219169 6.383882 7.831070 10.051009 3.485418 38 H 3.790122 2.022814 4.123746 9.716764 1.926986 39 H 5.191695 3.547342 4.890991 11.394912 2.708208 40 H 7.568735 5.763573 5.187621 15.010922 4.704396 41 H 7.498577 5.172827 5.592590 13.845866 4.699421 42 H 6.386843 3.221634 2.148615 13.041062 3.915776 43 H 3.348707 7.281853 8.626946 7.722482 5.747008 44 H 7.239607 2.096557 2.144263 12.325258 4.891237 45 H 4.094908 8.304105 9.957344 5.620079 7.044865 46 H 2.438928 6.065609 8.218482 5.636988 4.838885 47 H 5.828510 9.780633 11.619450 3.483766 8.844224 48 H 4.828559 7.985339 10.187777 3.483556 7.229831 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871402 18 C 3.659983 4.400711 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712472 4.803966 2.431742 4.633043 6.126274 21 C 4.793238 2.523257 3.432141 5.994421 5.376860 22 C 3.901948 4.473672 6.137168 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497111 24 C 4.919832 5.544276 6.993921 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641913 8.275842 6.581892 4.716048 27 C 5.193692 5.855522 7.017856 5.293062 4.109099 28 C 7.334743 7.787293 9.377829 7.640357 5.960095 29 C 6.552062 7.126038 8.283791 6.557417 5.490807 30 C 7.512327 8.003229 9.385708 7.633649 6.287952 31 C 8.884028 9.332749 10.683538 8.931518 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897207 2.125164 3.560891 4.885709 40 H 5.153940 5.039863 3.415770 5.640875 6.466005 41 H 5.587628 5.716929 3.413997 5.323682 6.974750 42 H 4.944646 2.859099 3.758270 6.230447 5.516781 43 H 4.933408 5.329757 7.130529 5.814567 3.485205 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334655 6.773639 8.533650 6.910543 4.843371 46 H 4.539810 5.299963 6.186303 4.506451 3.702073 47 H 8.272115 8.666217 10.353244 8.623413 6.853539 48 H 7.012048 7.590583 8.540713 6.864711 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182217 6.836631 4.138276 4.804067 22 C 6.631723 7.218613 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715248 1.466499 9.231320 9.083542 25 C 4.525753 4.135585 7.347430 5.119586 4.766204 26 C 9.090095 9.062553 2.502870 10.451017 10.430051 27 C 8.091887 7.500327 2.474429 9.379239 8.864556 28 C 10.282361 10.051921 3.768525 11.633219 11.429333 29 C 9.407748 8.663022 3.750569 10.676546 10.014245 30 C 10.429467 9.877697 4.258803 11.740391 11.245479 31 C 11.772344 11.092330 5.685475 13.067217 12.447939 32 H 2.762486 3.830825 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631029 5.440120 5.704010 34 H 2.948164 4.200766 4.651191 4.234478 5.202719 35 H 4.557805 3.782428 4.045015 5.573036 4.940563 36 H 3.381295 2.936642 5.318385 4.156242 3.786664 37 H 4.560108 4.568725 4.300795 5.513609 5.517178 38 H 3.949307 2.842514 4.895521 4.994760 4.151074 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353266 4.695444 7.065884 4.017492 5.210522 43 H 7.544070 8.250246 2.210291 8.889712 9.512424 44 H 5.393287 4.648546 8.085356 5.858487 5.160748 45 H 9.206276 9.448611 2.733142 10.574187 10.794251 46 H 7.338347 6.552770 2.660254 8.577068 7.901328 47 H 11.206771 11.074435 4.640916 12.568375 12.452178 48 H 9.750356 8.750793 4.615148 10.960728 10.063755 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761444 8.801034 0.000000 24 C 7.896406 2.531834 9.738135 0.000000 25 C 2.087146 7.657193 5.202295 8.122607 0.000000 26 C 8.912043 3.017879 11.033328 1.399100 9.211206 27 C 8.141522 3.764935 9.692197 1.398722 8.031980 28 C 9.995375 4.397608 12.129749 2.417550 10.092099 29 C 9.312517 4.943825 10.918381 2.418300 9.024090 30 C 10.181128 5.202204 12.082114 2.792497 10.010492 31 C 11.436400 6.605427 13.347031 4.219189 11.123813 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780975 6.088320 4.662061 3.880037 34 H 2.642336 4.406319 5.187477 5.937525 4.126717 35 H 6.316093 4.846449 5.701641 4.826104 6.494156 36 H 5.972467 5.788611 4.296702 6.344172 6.424796 37 H 6.863822 4.692747 5.909591 5.329497 7.510078 38 H 3.744420 5.590423 5.040341 5.599565 3.221469 39 H 4.668065 7.182955 3.362987 7.318942 4.213307 40 H 4.589983 8.502923 2.156410 9.959658 5.817699 41 H 5.635152 9.353993 2.137022 9.740792 5.274017 42 H 1.077115 6.822368 4.895896 8.238489 3.143558 43 H 7.510344 1.076282 9.768393 2.937898 8.441034 44 H 3.128021 8.504407 5.727346 8.732617 1.077061 45 H 9.000532 2.719317 11.276712 2.156614 9.517921 46 H 7.565235 4.027255 8.792138 2.139464 7.353744 47 H 10.826335 5.055484 13.115515 3.397027 10.980781 48 H 9.686320 5.882192 11.069603 3.398078 9.185535 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798950 6.118260 8.060075 7.492660 8.367447 33 H 5.702881 5.016069 6.812678 6.247276 7.051868 34 H 6.926194 6.456190 8.163869 7.768193 8.539983 35 H 6.178241 4.575598 7.103729 5.757284 6.927357 36 H 7.653999 6.268854 8.694866 7.498360 8.630577 37 H 6.517117 5.458907 7.590489 6.699532 7.673556 38 H 6.893225 5.304888 7.759299 6.383254 7.540514 39 H 8.694845 6.926437 9.576411 7.997108 9.269963 40 H 11.122611 10.213016 12.353199 11.537618 12.547791 41 H 11.112819 9.388763 12.037315 10.458730 11.743647 42 H 9.189158 8.637617 10.351368 9.863696 10.662773 43 H 2.908289 4.307747 4.241277 5.305489 5.281415 44 H 9.824020 8.502544 10.603584 9.386985 10.406297 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370133 3.318767 0.000000 34 H 9.909974 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246007 4.686546 0.000000 36 H 9.899761 2.502486 4.719849 4.512908 1.770738 37 H 8.970883 2.478189 4.894800 4.821658 1.768292 38 H 8.713371 4.021779 2.544921 3.482242 3.454397 39 H 10.416464 4.278498 4.487971 4.651810 3.448744 40 H 13.901056 4.516154 6.118425 4.701617 6.456064 41 H 12.881619 5.766060 6.551630 6.204165 5.486911 42 H 11.964023 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596261 5.166211 5.904582 44 H 11.432364 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834524 5.858984 6.894109 6.664572 46 H 4.584599 5.546140 4.578389 5.999188 3.685729 47 H 2.667720 8.937572 7.673775 8.976740 8.131237 48 H 2.667347 8.015247 6.766826 8.330704 5.952915 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061706 4.609045 2.381088 0.000000 40 H 4.977730 6.181757 5.966491 4.938706 0.000000 41 H 4.436612 6.201639 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337551 4.233849 43 H 6.830305 5.665772 6.565508 8.234414 9.341152 44 H 7.102118 8.264602 3.738351 4.569103 6.585328 45 H 7.989540 6.769644 7.381964 9.192502 11.158735 46 H 5.410876 4.803169 4.449741 5.924762 9.460694 47 H 9.690128 8.521483 8.766997 10.624904 13.251729 48 H 7.718267 7.075725 6.508750 7.981334 11.877492 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392871 7.468863 0.000000 44 H 5.468299 4.156283 9.291928 0.000000 45 H 11.550388 9.158371 2.244356 10.207846 0.000000 46 H 8.378436 8.120521 4.776500 7.796944 4.282069 47 H 13.082082 11.137502 4.688858 11.499849 2.448299 48 H 10.402232 10.322522 6.323703 9.440417 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900745 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065058117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666896099 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000707 -0.000003212 -0.000002107 2 9 0.000000431 -0.000003368 -0.000000682 3 9 0.000000134 0.000000008 -0.000000505 4 8 -0.000000260 0.000001405 0.000000652 5 7 -0.000000192 -0.000001665 0.000002536 6 7 0.000000314 0.000000166 -0.000001486 7 7 -0.000001062 -0.000000117 0.000004161 8 7 -0.000001042 -0.000001867 0.000004957 9 7 -0.000000422 0.000004814 0.000000387 10 6 0.000000032 -0.000000275 0.000000030 11 6 0.000000489 -0.000000587 -0.000001849 12 6 -0.000000190 -0.000001798 0.000001373 13 6 0.000000126 -0.000000186 -0.000000253 14 6 0.000000597 0.000001007 -0.000003092 15 6 0.000000252 -0.000001127 -0.000001615 16 6 0.000000243 -0.000001720 -0.000000605 17 6 -0.000000209 0.000001394 0.000000129 18 6 0.000000513 -0.000000637 -0.000001137 19 6 0.000000131 -0.000001729 -0.000000714 20 6 -0.000000074 0.000001494 0.000000104 21 6 -0.000000676 -0.000003007 0.000003785 22 6 0.000000515 -0.000002493 -0.000001746 23 6 0.000000138 -0.000000025 -0.000000512 24 6 0.000000168 0.000000479 -0.000000909 25 6 -0.000000894 -0.000000828 0.000005154 26 6 0.000000219 -0.000000160 -0.000001107 27 6 -0.000000091 0.000002288 -0.000000518 28 6 0.000000030 0.000000897 -0.000000571 29 6 -0.000000230 0.000003441 -0.000000345 30 6 -0.000000129 0.000002711 -0.000000139 31 6 -0.000000124 0.000003942 -0.000000017 32 1 0.000000637 -0.000001815 -0.000002376 33 1 -0.000000273 -0.000001637 0.000001653 34 1 0.000000036 -0.000003180 0.000000812 35 1 0.000000418 0.000002202 -0.000002597 36 1 0.000000600 0.000001334 -0.000003187 37 1 0.000000913 0.000000718 -0.000004422 38 1 -0.000000497 0.000001417 0.000001904 39 1 -0.000000294 0.000002594 0.000000500 40 1 0.000000414 -0.000002926 -0.000000992 41 1 -0.000000230 0.000002759 0.000000268 42 1 -0.000000452 -0.000004260 0.000003217 43 1 0.000000569 -0.000003410 -0.000001723 44 1 -0.000001399 0.000000437 0.000006238 45 1 0.000000399 -0.000001585 -0.000001360 46 1 -0.000000080 0.000002856 -0.000000585 47 1 0.000000122 0.000000386 -0.000000744 48 1 -0.000000327 0.000004863 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000052 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 5.91D-12 DEPred=-2.38D-12 R=-2.49D+00 Trust test=-2.49D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.41559156D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 -0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83357 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95813 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93771 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04741 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84482 -0.00000 0.00000 -0.00001 -0.00001 1.84481 D64 -1.29074 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27494 D66 0.87270 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96124 0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07004 -0.00000 0.00000 -0.00007 -0.00007 -3.07011 D90 0.07125 -0.00000 0.00000 -0.00007 -0.00007 0.07118 D91 0.07355 -0.00000 0.00000 -0.00007 -0.00007 0.07347 D92 -3.06834 -0.00000 0.00000 -0.00007 -0.00007 -3.06842 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000311 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.109329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746707 -1.564431 2.599765 2 9 0 -3.557540 -0.955222 1.729962 3 9 0 -6.923257 -0.957176 -1.512645 4 8 0 -0.782801 0.323033 -1.210281 5 7 0 -2.190482 1.985937 0.815559 6 7 0 1.565192 -1.041342 0.233696 7 7 0 -1.982646 2.729256 -0.292293 8 7 0 -3.806306 3.454626 0.811027 9 7 0 8.667022 0.761007 -1.745550 10 6 0 -1.503980 -0.181565 -0.113331 11 6 0 -0.863017 -1.542979 0.272736 12 6 0 -1.380923 0.814000 1.059685 13 6 0 -2.968600 -0.394079 -0.487068 14 6 0 -0.774499 -2.470698 -0.935664 15 6 0 0.493438 -1.360964 0.887033 16 6 0 -3.929607 -0.773115 0.443003 17 6 0 -3.407214 -0.213322 -1.795953 18 6 0 2.658350 -0.932579 1.061951 19 6 0 -5.260547 -0.969048 0.133869 20 6 0 -4.733956 -0.399427 -2.159450 21 6 0 -3.286285 2.421612 1.449565 22 6 0 2.399019 -1.179756 2.382803 23 6 0 -5.637147 -0.774497 -1.182860 24 6 0 3.955755 -0.572924 0.480565 25 6 0 -2.976694 3.597028 -0.247117 26 6 0 5.120947 -0.528629 1.253769 27 6 0 4.037007 -0.265538 -0.881542 28 6 0 6.333012 -0.185221 0.687652 29 6 0 5.244375 0.078490 -1.459356 30 6 0 6.401085 0.120828 -0.675771 31 6 0 7.651103 0.474170 -1.265732 32 1 0 -1.516349 -1.984678 1.025777 33 1 0 -0.338593 1.115780 1.145191 34 1 0 -1.705204 0.377025 1.998922 35 1 0 -0.101481 -2.047661 -1.677041 36 1 0 -1.756166 -2.607066 -1.386185 37 1 0 -0.393829 -3.444375 -0.632732 38 1 0 -1.026787 1.259157 -1.300715 39 1 0 -2.679462 0.074556 -2.539652 40 1 0 -5.971757 -1.258736 0.891665 41 1 0 -5.066929 -0.258330 -3.176672 42 1 0 -3.653721 1.967962 2.354755 43 1 0 3.073729 -1.158486 3.221074 44 1 0 -3.098699 4.356365 -1.001160 45 1 0 5.086006 -0.768679 2.306817 46 1 0 3.137270 -0.299871 -1.477197 47 1 0 7.227816 -0.154664 1.292026 48 1 0 5.298246 0.315042 -2.512120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433310 0.000000 3 F 8.724048 4.673601 0.000000 4 O 4.518668 4.240064 6.279774 0.000000 5 N 4.941213 3.369778 6.040001 2.975037 0.000000 6 N 2.557699 5.337472 8.666634 3.075655 4.858813 7 N 5.852274 4.488339 6.284001 2.841169 1.350205 8 N 7.008598 4.511440 5.880377 4.799390 2.183565 9 N 9.328494 12.824373 15.686401 9.475097 11.222527 10 C 3.786660 2.865900 5.650506 1.406421 2.456051 11 C 2.829618 3.119201 6.344860 2.384906 3.809209 12 C 3.543386 2.883935 6.361715 2.398238 1.445137 13 C 4.970087 2.361557 4.124099 2.411433 2.822549 14 C 3.954067 4.140959 6.358528 2.807208 4.993334 15 C 1.743271 4.157593 7.805693 2.977139 4.290721 16 C 5.210155 1.351983 3.580555 3.719849 3.282640 17 C 6.197006 3.606257 3.605016 2.741940 3.624524 18 C 2.533473 6.251723 9.921509 4.310582 5.664770 19 C 6.520907 2.334081 2.340032 4.850405 4.315315 20 C 7.351532 4.101266 2.349995 4.127287 4.583656 21 C 5.785890 3.399296 5.780870 4.212630 1.338866 22 C 1.710317 5.996434 10.105884 5.029176 5.791493 23 C 7.462294 3.583567 1.340227 4.976947 4.846976 24 C 3.971408 7.626057 11.066771 5.110343 6.666050 25 C 6.972023 4.996920 6.157735 4.057080 2.083992 26 C 4.692395 8.702005 12.365256 6.453767 7.744163 27 C 4.963134 8.060568 11.000184 4.866727 6.836001 28 C 6.063431 9.975086 13.459788 7.382091 8.796604 29 C 6.277314 9.418812 12.211744 6.037274 8.005666 30 C 6.748424 10.301439 13.394048 7.206580 8.917270 31 C 8.171208 11.689783 14.646559 8.435440 10.172217 32 H 2.788453 2.392094 6.060857 3.295995 4.032919 33 H 3.236849 3.872032 7.397232 2.524682 2.072516 34 H 3.184671 2.297470 6.429561 3.339570 2.055345 35 H 4.386798 4.974478 6.910340 2.510428 5.181398 36 H 4.820711 3.960291 5.425583 3.092549 5.111945 37 H 3.909481 4.667683 7.042289 3.831217 5.900322 38 H 5.131440 4.526940 6.302809 0.971615 2.522104 39 H 6.390502 4.478958 4.486537 2.329440 3.892289 40 H 6.938934 2.573578 2.603266 5.817684 4.983146 41 H 8.298884 5.180634 2.589078 4.749571 5.408196 42 H 5.648150 2.990757 5.848340 4.863894 2.123798 43 H 2.442508 6.799887 11.062926 6.058434 6.586791 44 H 7.925253 5.990202 6.566778 4.655629 3.121579 45 H 4.421375 8.664782 12.603421 6.928543 7.922061 46 H 4.892394 7.452237 10.082038 3.978216 6.234307 47 H 6.760355 10.823889 14.448635 8.405933 9.670239 48 H 7.097908 9.901201 12.328123 6.218840 8.363395 6 7 8 9 10 6 N 0.000000 7 N 5.203962 0.000000 8 N 7.028515 2.251491 0.000000 9 N 7.589589 10.927094 13.014437 0.000000 10 C 3.206159 2.955339 4.401935 10.344170 0.000000 11 C 2.479791 4.452507 5.824840 10.010168 1.553489 12 C 3.578287 2.420356 3.594054 10.432322 1.543457 13 C 4.636132 3.281045 4.147207 11.760344 1.526419 14 C 2.980707 5.377087 6.881297 10.012100 2.539390 15 C 1.295247 4.924601 6.456275 8.845379 2.526141 16 C 5.505321 4.074054 4.245520 12.877047 2.557949 17 C 5.434143 3.598492 4.517683 12.113588 2.540576 18 C 1.375802 6.064805 7.816796 6.845029 4.389795 19 C 6.826851 4.960211 4.705555 14.159890 3.846171 20 C 6.768934 4.565592 4.953584 13.457493 3.829728 21 C 6.083355 2.197314 1.321087 12.483906 3.520765 22 C 2.309348 6.452558 7.902787 7.752272 4.739248 23 C 7.345169 5.140502 5.021259 14.397348 4.310282 24 C 2.448500 6.838590 8.750997 5.378754 5.505867 25 C 6.509560 1.320303 1.352110 12.077435 4.057654 26 C 3.734545 7.966503 9.785611 4.820137 6.773410 27 C 2.820550 6.749239 8.844318 4.820512 5.594617 28 C 4.865299 8.865926 10.773555 3.501916 7.877819 29 C 4.202004 7.785784 9.923092 3.501749 6.886197 30 C 5.056049 8.788509 10.840461 2.586257 7.930815 31 C 6.448517 9.941938 12.019495 1.159565 9.250598 32 H 3.318610 4.916901 5.905595 10.905048 2.132824 33 H 3.018012 2.715248 4.196057 9.464848 2.150607 34 H 3.977848 3.295395 3.911183 11.034110 2.194111 35 H 2.727891 5.317446 7.084587 9.207603 2.809716 36 H 4.013343 5.451992 6.765717 10.959740 2.750783 37 H 3.219165 6.383882 7.831069 10.051000 3.485418 38 H 3.790127 2.022812 4.123743 9.716788 1.926986 39 H 5.191702 3.547337 4.890981 11.394933 2.708208 40 H 7.568737 5.763579 5.187626 15.010933 4.704396 41 H 7.498582 5.172823 5.592580 13.845886 4.699421 42 H 6.386850 3.221634 2.148616 13.041087 3.915776 43 H 3.348706 7.281841 8.626935 7.722482 5.747003 44 H 7.239612 2.096557 2.144263 12.325295 4.891235 45 H 4.094913 8.304021 9.957254 5.620079 7.044838 46 H 2.438927 6.065736 8.218605 5.636988 4.838939 47 H 5.828514 9.780576 11.619388 3.483767 8.844207 48 H 4.828559 7.985452 10.187893 3.483556 7.229875 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054123 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838908 4.483977 17 C 3.538417 3.649098 1.392205 3.573098 4.871404 18 C 3.659983 4.400712 5.861059 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816287 20 C 4.712473 4.803964 2.431742 4.633046 6.126276 21 C 4.793238 2.523257 3.432140 5.994421 5.376860 22 C 3.901948 4.473663 6.137165 4.769693 2.429281 23 C 5.049914 5.066337 2.783879 5.155924 6.497112 24 C 4.919834 5.544282 6.993925 5.289854 3.574054 25 C 5.581895 3.464024 3.998322 6.491615 6.157093 26 C 6.148103 6.641885 8.275832 6.581910 4.716050 27 C 5.193694 5.855572 7.017882 5.293039 4.109100 28 C 7.334746 7.787274 9.377824 7.640371 5.960097 29 C 6.552064 7.126086 8.283817 6.557397 5.490808 30 C 7.512330 8.003245 9.385720 7.633647 6.287953 31 C 8.884032 9.332767 10.683552 8.931515 7.696382 32 H 1.090418 2.802158 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715771 1.085482 2.893253 4.193749 3.015117 35 H 2.153200 4.161219 3.517206 1.086993 2.720285 36 H 2.163796 4.222177 2.678754 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217846 2.427976 2.676910 3.756159 3.736624 39 H 3.718254 3.897205 2.125164 3.560896 4.885712 40 H 5.153939 5.039864 3.415770 5.640875 6.466004 41 H 5.587630 5.716927 3.413997 5.323687 6.974752 42 H 4.944648 2.859099 3.758269 6.230448 5.516782 43 H 4.933407 5.329749 7.130524 5.814570 3.485204 44 H 6.436097 4.443669 4.779951 7.212142 7.011175 45 H 6.334659 6.773580 8.533628 6.910577 4.843374 46 H 4.539811 5.300051 6.186346 4.506405 3.702074 47 H 8.272119 8.666179 10.353231 8.623436 6.853541 48 H 7.012049 7.590655 8.540752 6.864678 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743590 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081328 2.420966 0.000000 21 C 3.410764 4.182211 6.836631 4.138278 4.804061 22 C 6.631718 7.218611 1.368576 7.985678 8.492368 23 C 2.357780 2.379790 8.595314 1.383275 1.382085 24 C 7.887992 7.715255 1.466499 9.231323 9.083548 25 C 4.525755 4.135579 7.347429 5.119589 4.766198 26 C 9.090085 9.062547 2.502870 10.451008 10.430047 27 C 8.091909 7.500354 2.474430 9.379259 8.864580 28 C 10.282355 10.051920 3.768526 11.633214 11.429333 29 C 9.407770 8.663050 3.750570 10.676567 10.014271 30 C 10.429476 9.877712 4.258804 11.740401 11.245493 31 C 11.772355 11.092347 5.685476 13.067229 12.447955 32 H 2.762485 3.830827 4.305384 3.980706 4.797050 33 H 4.117812 4.453457 3.631029 5.440121 5.704009 34 H 2.948164 4.200764 4.651192 4.234477 5.202717 35 H 4.557806 3.782434 4.045015 5.573039 4.940569 36 H 3.381294 2.936644 5.318385 4.156243 3.786667 37 H 4.560105 4.568728 4.300798 5.513607 5.517180 38 H 3.949309 2.842514 4.895522 4.994762 4.151075 39 H 3.343298 1.079623 6.517522 3.859899 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837447 3.391502 1.079592 42 H 3.353269 4.695439 7.065885 4.017493 5.210517 43 H 7.544064 8.250243 2.210291 8.889706 9.512421 44 H 5.393290 4.648539 8.085355 5.858489 5.160742 45 H 9.206253 9.448594 2.733143 10.574168 10.794237 46 H 7.338384 6.552813 2.660255 8.577101 7.901366 47 H 11.206757 11.074426 4.640916 12.568363 12.452172 48 H 9.750390 8.750834 4.615148 10.960760 10.063793 21 22 23 24 25 21 C 0.000000 22 C 6.794370 0.000000 23 C 4.761441 8.801031 0.000000 24 C 7.896413 2.531834 9.738140 0.000000 25 C 2.087146 7.657182 5.202293 8.122614 0.000000 26 C 8.912004 3.017876 11.033322 1.399100 9.211161 27 C 8.141587 3.764937 9.692218 1.398722 8.032055 28 C 9.995347 4.397606 12.129747 2.417551 10.092067 29 C 9.312583 4.943827 10.918404 2.418300 9.024168 30 C 10.181148 5.202204 12.082126 2.792498 10.010516 31 C 11.436425 6.605427 13.347045 4.219189 11.123843 32 H 4.767354 4.221319 4.829450 5.677519 5.908326 33 H 3.238322 3.780964 6.088320 4.662067 3.880037 34 H 2.642337 4.406312 5.187476 5.937530 4.126717 35 H 6.316093 4.846452 5.701645 4.826103 6.494155 36 H 5.972465 5.788613 4.296704 6.344172 6.424792 37 H 6.863822 4.692755 5.909591 5.329496 7.510076 38 H 3.744418 5.590416 5.040342 5.599572 3.221466 39 H 4.668057 7.182954 3.362986 7.318951 4.213297 40 H 4.589987 8.502918 2.156410 9.959660 5.817704 41 H 5.635144 9.353992 2.137022 9.740799 5.274008 42 H 1.077115 6.822359 4.895894 8.238496 3.143558 43 H 7.510334 1.076282 9.768389 2.937897 8.441023 44 H 3.128021 8.504396 5.727344 8.732624 1.077061 45 H 9.000450 2.719312 11.276697 2.156614 9.517831 46 H 7.565346 4.027259 8.792172 2.139465 7.353875 47 H 10.826279 5.055481 13.115506 3.397027 10.980718 48 H 9.686421 5.882195 11.069636 3.398078 9.185657 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397776 0.000000 31 C 3.708798 3.708970 2.447013 2.446711 1.426692 32 H 6.798954 6.118258 8.060077 7.492659 8.367448 33 H 5.702846 5.016130 6.812654 6.247332 7.051885 34 H 6.926168 6.456234 8.163852 7.768234 8.539996 35 H 6.178258 4.575573 7.103743 5.757263 6.927355 36 H 7.654015 6.268834 8.694880 7.498342 8.630575 37 H 6.517148 5.458866 7.590513 6.699494 7.673550 38 H 6.893200 5.304943 7.759284 6.383308 7.540533 39 H 8.694841 6.926467 9.576412 7.997139 9.269979 40 H 11.122602 10.213034 12.353194 11.537638 12.547799 41 H 11.112816 9.388787 12.037317 10.458757 11.743662 42 H 9.189121 8.637676 10.351342 9.863755 10.662791 43 H 2.908283 4.307751 4.241273 5.305491 5.281415 44 H 9.823974 8.502623 10.603550 9.387068 10.406322 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764176 0.000000 33 H 8.370153 3.318767 0.000000 34 H 9.909989 2.561312 1.772637 0.000000 35 H 8.162804 3.051400 4.246007 4.686547 0.000000 36 H 9.899759 2.502486 4.719847 4.512908 1.770738 37 H 8.970876 2.478188 4.894800 4.821659 1.768292 38 H 8.713393 4.021779 2.544921 3.482242 3.454397 39 H 10.416484 4.278500 4.487971 4.651808 3.448752 40 H 13.901066 4.516153 6.118426 4.701617 6.456066 41 H 12.881637 5.766062 6.551628 6.204163 5.486918 42 H 11.964046 4.685927 3.630336 2.540555 6.708130 43 H 6.614329 5.154681 4.596250 5.166203 5.904584 44 H 11.432396 6.842597 4.767221 5.174695 7.102934 45 H 4.570285 6.834531 5.858911 6.894054 6.664604 46 H 4.584599 5.546136 4.578494 5.999262 3.685677 47 H 2.667720 8.937576 7.673730 8.976706 8.131260 48 H 2.667347 8.015244 6.766909 8.330766 5.952880 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935350 4.792708 0.000000 39 H 3.061709 4.609050 2.381087 0.000000 40 H 4.977730 6.181754 5.966493 4.938706 0.000000 41 H 4.436615 6.201643 4.705818 2.493312 4.286128 42 H 6.206950 6.988946 4.556934 5.337545 4.233852 43 H 6.830307 5.665780 6.565501 8.234413 9.341146 44 H 7.102113 8.264599 3.738348 4.569092 6.585333 45 H 7.989571 6.769703 7.381914 9.192486 11.158716 46 H 5.410836 4.803091 4.449842 5.924810 9.460724 47 H 9.690150 8.521523 8.766964 10.624897 13.251716 48 H 7.718236 7.075665 6.508833 7.981379 11.877521 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392869 7.468854 0.000000 44 H 5.468289 4.156283 9.291917 0.000000 45 H 11.550376 9.158294 2.244343 10.207752 0.000000 46 H 8.378473 8.120621 4.776506 7.797080 4.282069 47 H 13.082077 11.137450 4.688851 11.499782 2.448298 48 H 10.402270 10.322613 6.323708 9.440550 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900752 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4060635308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3662473308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2250 2035. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003166 -0.000001862 2 9 0.000000348 -0.000003301 -0.000001050 3 9 0.000000042 0.000000009 -0.000000589 4 8 -0.000000200 0.000001379 0.000000564 5 7 -0.000001197 -0.000001710 0.000003632 6 7 0.000000185 0.000000151 -0.000001318 7 7 -0.000000651 -0.000000439 0.000003625 8 7 -0.000000777 -0.000002734 0.000005327 9 7 -0.000000494 0.000004810 0.000000411 10 6 -0.000000030 -0.000000325 0.000000072 11 6 0.000000424 -0.000000734 -0.000001880 12 6 -0.000000079 -0.000001828 0.000001367 13 6 -0.000000101 -0.000000281 0.000000109 14 6 0.000000596 0.000001055 -0.000003070 15 6 0.000000818 -0.000001008 -0.000001879 16 6 0.000000281 -0.000001706 -0.000000519 17 6 0.000000013 0.000001415 0.000000199 18 6 0.000000063 -0.000000631 -0.000001620 19 6 0.000000419 -0.000001673 -0.000000678 20 6 -0.000000130 0.000001520 -0.000000133 21 6 -0.000000403 -0.000002864 0.000003519 22 6 0.000000507 -0.000002607 -0.000001488 23 6 0.000000051 -0.000000125 -0.000000130 24 6 0.000000213 0.000000546 -0.000001169 25 6 -0.000001255 0.000000048 0.000005130 26 6 0.000000230 -0.000000243 -0.000000921 27 6 0.000000068 0.000002396 -0.000000647 28 6 0.000000147 0.000000916 -0.000000798 29 6 -0.000000160 0.000003457 -0.000000074 30 6 -0.000000245 0.000002767 -0.000000431 31 6 -0.000000214 0.000003884 0.000000078 32 1 0.000000624 -0.000001812 -0.000002360 33 1 -0.000000193 -0.000001627 0.000001644 34 1 0.000000046 -0.000003130 0.000000715 35 1 0.000000393 0.000002196 -0.000002565 36 1 0.000000597 0.000001325 -0.000003189 37 1 0.000000912 0.000000730 -0.000004428 38 1 -0.000000508 0.000001458 0.000001876 39 1 -0.000000228 0.000002620 0.000000413 40 1 0.000000447 -0.000002906 -0.000001038 41 1 -0.000000262 0.000002765 0.000000188 42 1 -0.000000287 -0.000004083 0.000002777 43 1 0.000000644 -0.000003431 -0.000001633 44 1 -0.000001369 0.000000467 0.000006146 45 1 0.000000391 -0.000001647 -0.000001308 46 1 -0.000000060 0.000002885 -0.000000489 47 1 0.000000186 0.000000333 -0.000000681 48 1 -0.000000347 0.000004884 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006146 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000528 RMS 0.000000088 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 2.73D-11 DEPred=-2.11D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-8.40975616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42730 0.57270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002695 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 0.00000 1.93897 A16 1.94820 0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 0.00000 2.20751 A48 2.04398 0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 -0.00000 -0.00000 -0.00000 -0.00000 2.07362 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09526 0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 -0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13051 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 -0.00000 0.00000 -0.00000 3.13793 D5 -2.88953 -0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 -0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 -0.00000 0.00000 0.00000 3.13147 D13 1.97096 -0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13919 -0.00000 0.00000 -0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 -0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 -0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 -0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 -0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 -0.00000 0.00000 0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83357 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04001 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95813 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93771 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D59 1.04741 -0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 -0.00000 -0.00000 1.07045 D62 -1.02361 0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84481 0.00000 0.00001 0.00000 0.00001 1.84482 D64 -1.29075 0.00000 0.00000 0.00000 0.00001 -1.29074 D65 -2.27494 0.00000 0.00001 0.00000 0.00001 -2.27493 D66 0.87269 0.00000 0.00000 0.00000 0.00001 0.87270 D67 -0.18639 0.00000 0.00001 0.00000 0.00001 -0.18639 D68 2.96123 0.00000 0.00000 0.00000 0.00001 2.96124 D69 0.00562 0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07011 0.00000 0.00004 -0.00000 0.00004 -3.07007 D90 0.07118 0.00000 0.00004 -0.00000 0.00004 0.07122 D91 0.07347 0.00000 0.00004 -0.00000 0.00004 0.07351 D92 -3.06842 0.00000 0.00004 -0.00000 0.00004 -3.06838 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 -0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 -0.00000 0.00000 -3.13391 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.706520D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746707 -1.564432 2.599771 2 9 0 -3.557541 -0.955207 1.729966 3 9 0 -6.923256 -0.957180 -1.512642 4 8 0 -0.782799 0.323023 -1.210285 5 7 0 -2.190478 1.985940 0.815546 6 7 0 1.565190 -1.041341 0.233702 7 7 0 -1.982644 2.729251 -0.292310 8 7 0 -3.806298 3.454633 0.811012 9 7 0 8.667012 0.761025 -1.745550 10 6 0 -1.503979 -0.181568 -0.113332 11 6 0 -0.863018 -1.542981 0.272743 12 6 0 -1.380919 0.814003 1.059679 13 6 0 -2.968599 -0.394082 -0.487068 14 6 0 -0.774501 -2.470707 -0.935651 15 6 0 0.493437 -1.360965 0.887039 16 6 0 -3.929607 -0.773109 0.443006 17 6 0 -3.407211 -0.213335 -1.795955 18 6 0 2.658349 -0.932581 1.061956 19 6 0 -5.260547 -0.969042 0.133872 20 6 0 -4.733954 -0.399440 -2.159451 21 6 0 -3.286278 2.421621 1.449554 22 6 0 2.399020 -1.179760 2.382808 23 6 0 -5.637146 -0.774500 -1.182858 24 6 0 3.955753 -0.572924 0.480568 25 6 0 -2.976688 3.597028 -0.247135 26 6 0 5.120955 -0.528676 1.253761 27 6 0 4.036994 -0.265487 -0.881528 28 6 0 6.333018 -0.185264 0.687643 29 6 0 5.244359 0.078546 -1.459343 30 6 0 6.401079 0.120838 -0.675769 31 6 0 7.651095 0.474184 -1.265732 32 1 0 -1.516351 -1.984675 1.025787 33 1 0 -0.338589 1.115783 1.145182 34 1 0 -1.705201 0.377034 1.998918 35 1 0 -0.101484 -2.047674 -1.677031 36 1 0 -1.756168 -2.607078 -1.386171 37 1 0 -0.393831 -3.444382 -0.632714 38 1 0 -1.026785 1.259146 -1.300725 39 1 0 -2.679458 0.074536 -2.539655 40 1 0 -5.971758 -1.258723 0.891671 41 1 0 -5.066926 -0.258351 -3.176674 42 1 0 -3.653713 1.967976 2.354747 43 1 0 3.073731 -1.158488 3.221078 44 1 0 -3.098694 4.356361 -1.001182 45 1 0 5.086023 -0.768771 2.306799 46 1 0 3.137248 -0.299785 -1.477174 47 1 0 7.227830 -0.154744 1.292006 48 1 0 5.298221 0.315138 -2.512098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433314 0.000000 3 F 8.724049 4.673601 0.000000 4 O 4.518673 4.240064 6.279774 0.000000 5 N 4.941221 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337471 8.666632 3.075652 4.858808 7 N 5.852283 4.488333 6.283998 2.841169 1.350205 8 N 7.008604 4.511435 5.880382 4.799393 2.183564 9 N 9.328494 12.824366 15.686393 9.475087 11.222510 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543393 2.883933 6.361715 2.398238 1.445137 13 C 4.970090 2.361557 4.124099 2.411432 2.822548 14 C 3.954064 4.140961 6.358527 2.807209 4.993334 15 C 1.743271 4.157593 7.805693 2.977140 4.290720 16 C 5.210158 1.351983 3.580555 3.719849 3.282637 17 C 6.197008 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251723 9.921508 4.310582 5.664769 19 C 6.520909 2.334081 2.340032 4.850404 4.315312 20 C 7.351534 4.101266 2.349995 4.127287 4.583657 21 C 5.785896 3.399291 5.780875 4.212632 1.338865 22 C 1.710317 5.996436 10.105885 5.029179 5.791499 23 C 7.462296 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626055 11.066769 5.110340 6.666044 25 C 6.972031 4.996915 6.157737 4.057083 2.083992 26 C 4.692396 8.702011 12.365259 6.453776 7.744184 27 C 4.963133 8.060556 11.000173 4.866705 6.835963 28 C 6.063432 9.975089 13.459789 7.382095 8.796617 29 C 6.277313 9.418799 12.211733 6.037253 8.005628 30 C 6.748423 10.301434 13.394042 7.206572 8.917257 31 C 8.171208 11.689777 14.646552 8.435431 10.172202 32 H 2.788452 2.392096 6.060857 3.295995 4.032918 33 H 3.236859 3.872031 7.397232 2.524681 2.072516 34 H 3.184677 2.297469 6.429563 3.339570 2.055345 35 H 4.386797 4.974479 6.910338 2.510427 5.181398 36 H 4.820708 3.960293 5.425583 3.092551 5.111946 37 H 3.909475 4.667687 7.042289 3.831217 5.900321 38 H 5.131446 4.526938 6.302807 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329440 3.892293 40 H 6.938936 2.573578 2.603267 5.817683 4.983142 41 H 8.298885 5.180634 2.589078 4.749571 5.408199 42 H 5.648155 2.990753 5.848346 4.863895 2.123798 43 H 2.442509 6.799890 11.062928 6.058438 6.586798 44 H 7.925262 5.990197 6.566779 4.655633 3.121579 45 H 4.421376 8.664796 12.603428 6.928561 7.922104 46 H 4.892392 7.452216 10.082022 3.978176 6.234242 47 H 6.760356 10.823898 14.448639 8.405944 9.670267 48 H 7.097907 9.901182 12.328107 6.218809 8.363338 6 7 8 9 10 6 N 0.000000 7 N 5.203958 0.000000 8 N 7.028510 2.251491 0.000000 9 N 7.589588 10.927076 13.014415 0.000000 10 C 3.206156 2.955338 4.401936 10.344161 0.000000 11 C 2.479791 4.452507 5.824841 10.010167 1.553489 12 C 3.578282 2.420356 3.594054 10.432308 1.543457 13 C 4.636130 3.281044 4.147211 11.760336 1.526419 14 C 2.980709 5.377087 6.881299 10.012103 2.539390 15 C 1.295247 4.924602 6.456274 8.845378 2.526141 16 C 5.505320 4.074049 4.245519 12.877040 2.557949 17 C 5.434140 3.598493 4.517691 12.113579 2.540576 18 C 1.375802 6.064806 7.816795 6.845029 4.389794 19 C 6.826850 4.960207 4.705556 14.159883 3.846171 20 C 6.768931 4.565592 4.953592 13.457484 3.829727 21 C 6.083350 2.197314 1.321087 12.483886 3.520766 22 C 2.309349 6.452566 7.902791 7.752271 4.739251 23 C 7.345167 5.140499 5.021264 14.397340 4.310281 24 C 2.448499 6.838586 8.750991 5.378754 5.505864 25 C 6.509557 1.320303 1.352110 12.077414 4.057655 26 C 3.734543 7.966527 9.785633 4.820136 6.773416 27 C 2.820550 6.749198 8.844275 4.820512 5.594599 28 C 4.865297 8.865943 10.773569 3.501916 7.877823 29 C 4.202004 7.785742 9.923047 3.501749 6.886179 30 C 5.056048 8.788496 10.840445 2.586257 7.930808 31 C 6.448516 9.941922 12.019476 1.159565 9.250590 32 H 3.318610 4.916900 5.905595 10.905048 2.132824 33 H 3.018006 2.715249 4.196056 9.464832 2.150606 34 H 3.977842 3.295395 3.911182 11.034097 2.194111 35 H 2.727894 5.317446 7.084588 9.207606 2.809715 36 H 4.013345 5.451993 6.765721 10.959743 2.750784 37 H 3.219168 6.383882 7.831071 10.051006 3.485418 38 H 3.790125 2.022813 4.123746 9.716775 1.926986 39 H 5.191698 3.547340 4.890991 11.394923 2.708208 40 H 7.568735 5.763573 5.187624 15.010926 4.704396 41 H 7.498579 5.172825 5.592591 13.845877 4.699421 42 H 6.386844 3.221634 2.148615 13.041068 3.915777 43 H 3.348707 7.281850 8.626940 7.722482 5.747006 44 H 7.239609 2.096557 2.144263 12.325274 4.891237 45 H 4.094910 8.304070 9.957303 5.620079 7.044853 46 H 2.438928 6.065662 8.218533 5.636988 4.838908 47 H 5.828512 9.780609 11.619420 3.483766 8.844217 48 H 4.828559 7.985387 10.187824 3.483556 7.229849 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054123 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483977 17 C 3.538416 3.649100 1.392205 3.573096 4.871403 18 C 3.659983 4.400710 5.861058 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850102 5.816287 20 C 4.712472 4.803965 2.431742 4.633044 6.126275 21 C 4.793239 2.523257 3.432143 5.994422 5.376859 22 C 3.901948 4.473668 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155923 6.497111 24 C 4.919833 5.544277 6.993923 5.289854 3.574053 25 C 5.581896 3.464025 3.998324 6.491617 6.157094 26 C 6.148101 6.641899 8.275838 6.581900 4.716049 27 C 5.193693 5.855541 7.017868 5.293053 4.109099 28 C 7.334745 7.787283 9.377827 7.640364 5.960096 29 C 6.552063 7.126056 8.283802 6.557410 5.490807 30 C 7.512328 8.003234 9.385713 7.633649 6.287952 31 C 8.884030 9.332754 10.683544 8.931518 7.696380 32 H 1.090418 2.802158 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169268 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015115 35 H 2.153199 4.161218 3.517205 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897207 2.125164 3.560892 4.885710 40 H 5.153939 5.039863 3.415770 5.640876 6.466004 41 H 5.587628 5.716929 3.413997 5.323684 6.974751 42 H 4.944648 2.859099 3.758272 6.230449 5.516781 43 H 4.933407 5.329754 7.130527 5.814568 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334657 6.773612 8.533640 6.910558 4.843372 46 H 4.539810 5.299999 6.186322 4.506433 3.702073 47 H 8.272117 8.666199 10.353238 8.623424 6.853540 48 H 7.012049 7.590611 8.540730 6.864698 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743589 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410764 4.182218 6.836629 4.138279 4.804068 22 C 6.631720 7.218612 1.368576 7.985680 8.492369 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715251 1.466499 9.231321 9.083545 25 C 4.525753 4.135585 7.347429 5.119587 4.766203 26 C 9.090090 9.062551 2.502870 10.451012 10.430050 27 C 8.091896 7.500339 2.474430 9.379248 8.864567 28 C 10.282357 10.051921 3.768526 11.633216 11.429334 29 C 9.407757 8.663035 3.750569 10.676555 10.014257 30 C 10.429471 9.877704 4.258803 11.740395 11.245486 31 C 11.772348 11.092338 5.685475 13.067222 12.447947 32 H 2.762485 3.830825 4.305384 3.980706 4.797048 33 H 4.117811 4.453457 3.631028 5.440120 5.704010 34 H 2.948164 4.200766 4.651189 4.234478 5.202719 35 H 4.557806 3.782430 4.045016 5.573038 4.940565 36 H 3.381296 2.936643 5.318385 4.156244 3.786665 37 H 4.560108 4.568726 4.300796 5.513610 5.517179 38 H 3.949307 2.842513 4.895523 4.994760 4.151074 39 H 3.343298 1.079623 6.517521 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353270 4.695445 7.065881 4.017496 5.210524 43 H 7.544066 8.250245 2.210291 8.889708 9.512422 44 H 5.393288 4.648545 8.085357 5.858487 5.160747 45 H 9.206265 9.448604 2.733142 10.574177 10.794245 46 H 7.338362 6.552789 2.660254 8.577082 7.901345 47 H 11.206764 11.074431 4.640916 12.568369 12.452176 48 H 9.750371 8.750812 4.615148 10.960742 10.063773 21 22 23 24 25 21 C 0.000000 22 C 6.794374 0.000000 23 C 4.761445 8.801032 0.000000 24 C 7.896407 2.531834 9.738137 0.000000 25 C 2.087146 7.657189 5.202295 8.122610 0.000000 26 C 8.912023 3.017878 11.033326 1.399100 9.211186 27 C 8.141547 3.764936 9.692207 1.398722 8.032011 28 C 9.995359 4.397607 12.129748 2.417551 10.092085 29 C 9.312542 4.943826 10.918392 2.418300 9.024122 30 C 10.181133 5.202204 12.082120 2.792497 10.010501 31 C 11.436407 6.605427 13.347038 4.219189 11.123825 32 H 4.767353 4.221318 4.829449 5.677519 5.908326 33 H 3.238321 3.780971 6.088320 4.662061 3.880037 34 H 2.642336 4.406314 5.187477 5.937525 4.126717 35 H 6.316094 4.846451 5.701643 4.826105 6.494156 36 H 5.972468 5.788612 4.296704 6.344173 6.424795 37 H 6.863824 4.692750 5.909592 5.329497 7.510078 38 H 3.744421 5.590422 5.040341 5.599569 3.221469 39 H 4.668065 7.182955 3.362987 7.318947 4.213306 40 H 4.589985 8.502920 2.156410 9.959658 5.817700 41 H 5.635152 9.353993 2.137022 9.740796 5.274016 42 H 1.077115 6.822361 4.895899 8.238489 3.143558 43 H 7.510338 1.076282 9.768391 2.937898 8.441031 44 H 3.128021 8.504404 5.727345 8.732620 1.077061 45 H 9.000493 2.719315 11.276705 2.156614 9.517882 46 H 7.565281 4.027257 8.792154 2.139464 7.353800 47 H 10.826307 5.055483 13.115511 3.397027 10.980753 48 H 9.686361 5.882193 11.069618 3.398078 9.185586 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447013 2.446711 1.426692 32 H 6.798951 6.118259 8.060076 7.492660 8.367447 33 H 5.702864 5.016092 6.812666 6.247297 7.051872 34 H 6.926180 6.456206 8.163858 7.768207 8.539986 35 H 6.178249 4.575589 7.103736 5.757277 6.927358 36 H 7.654006 6.268846 8.694873 7.498354 8.630578 37 H 6.517131 5.458891 7.590500 6.699517 7.673555 38 H 6.893215 5.304912 7.759293 6.383277 7.540523 39 H 8.694844 6.926451 9.576413 7.997123 9.269971 40 H 11.122605 10.213024 12.353196 11.537627 12.547794 41 H 11.112819 9.388775 12.037317 10.458744 11.743655 42 H 9.189138 8.637639 10.351352 9.863717 10.662776 43 H 2.908286 4.307749 4.241275 5.305490 5.281415 44 H 9.824001 8.502578 10.603569 9.387020 10.406307 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370138 3.318767 0.000000 34 H 9.909977 2.561311 1.772637 0.000000 35 H 8.162807 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719848 4.512908 1.770738 37 H 8.970881 2.478189 4.894800 4.821659 1.768292 38 H 8.713381 4.021779 2.544921 3.482242 3.454396 39 H 10.416474 4.278498 4.487971 4.651809 3.448746 40 H 13.901060 4.516153 6.118425 4.701617 6.456066 41 H 12.881629 5.766060 6.551629 6.204165 5.486914 42 H 11.964029 4.685926 3.630334 2.540554 6.708131 43 H 6.614329 5.154681 4.596258 5.166206 5.904583 44 H 11.432378 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834527 5.858952 6.894083 6.664586 46 H 4.584599 5.546139 4.578431 5.999217 3.685708 47 H 2.667720 8.937573 7.673754 8.976722 8.131248 48 H 2.667347 8.015246 6.766858 8.330728 5.952902 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792708 0.000000 39 H 3.061706 4.609046 2.381088 0.000000 40 H 4.977732 6.181757 5.966491 4.938706 0.000000 41 H 4.436613 6.201640 4.705818 2.493312 4.286128 42 H 6.206952 6.988947 4.556936 5.337552 4.233852 43 H 6.830305 5.665775 6.565507 8.234414 9.341148 44 H 7.102117 8.264602 3.738351 4.569101 6.585329 45 H 7.989554 6.769669 7.381944 9.192496 11.158725 46 H 5.410860 4.803137 4.449784 5.924784 9.460707 47 H 9.690138 8.521500 8.766984 10.624902 13.251722 48 H 7.718256 7.075701 6.508785 7.981355 11.877504 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392871 7.468856 0.000000 44 H 5.468297 4.156283 9.291925 0.000000 45 H 11.550384 9.158334 2.244350 10.207806 0.000000 46 H 8.378454 8.120561 4.776502 7.797002 4.282069 47 H 13.082081 11.137475 4.688855 11.499821 2.448299 48 H 10.402251 10.322557 6.323705 9.440473 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900748 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063159314 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664997323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2236 2096. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 -0.000003254 -0.000002013 2 9 0.000000407 -0.000003344 -0.000000801 3 9 0.000000119 0.000000009 -0.000000525 4 8 -0.000000225 0.000001374 0.000000634 5 7 -0.000000514 -0.000001748 0.000002984 6 7 0.000000283 0.000000127 -0.000001378 7 7 -0.000000828 -0.000000147 0.000003896 8 7 -0.000000947 -0.000002220 0.000005083 9 7 -0.000000366 0.000004831 0.000000356 10 6 0.000000017 -0.000000284 0.000000023 11 6 0.000000453 -0.000000636 -0.000001864 12 6 -0.000000146 -0.000001861 0.000001339 13 6 0.000000060 -0.000000204 -0.000000142 14 6 0.000000605 0.000001028 -0.000003096 15 6 0.000000456 -0.000001038 -0.000001739 16 6 0.000000231 -0.000001728 -0.000000544 17 6 -0.000000151 0.000001402 0.000000130 18 6 0.000000333 -0.000000649 -0.000001370 19 6 0.000000239 -0.000001710 -0.000000698 20 6 -0.000000096 0.000001503 0.000000035 21 6 -0.000000666 -0.000002819 0.000003645 22 6 0.000000539 -0.000002483 -0.000001650 23 6 0.000000100 -0.000000055 -0.000000419 24 6 0.000000204 0.000000499 -0.000000959 25 6 -0.000001088 -0.000000547 0.000005204 26 6 0.000000229 -0.000000196 -0.000001033 27 6 -0.000000036 0.000002331 -0.000000578 28 6 0.000000082 0.000000920 -0.000000723 29 6 -0.000000116 0.000003456 -0.000000215 30 6 -0.000000070 0.000002760 -0.000000307 31 6 -0.000000417 0.000003854 0.000000147 32 1 0.000000629 -0.000001814 -0.000002369 33 1 -0.000000242 -0.000001626 0.000001647 34 1 0.000000038 -0.000003162 0.000000792 35 1 0.000000406 0.000002193 -0.000002578 36 1 0.000000602 0.000001333 -0.000003183 37 1 0.000000909 0.000000725 -0.000004420 38 1 -0.000000512 0.000001438 0.000001902 39 1 -0.000000277 0.000002604 0.000000475 40 1 0.000000415 -0.000002922 -0.000001009 41 1 -0.000000235 0.000002762 0.000000247 42 1 -0.000000384 -0.000004206 0.000003077 43 1 0.000000595 -0.000003411 -0.000001686 44 1 -0.000001375 0.000000427 0.000006216 45 1 0.000000397 -0.000001601 -0.000001352 46 1 -0.000000078 0.000002862 -0.000000550 47 1 0.000000125 0.000000367 -0.000000717 48 1 -0.000000348 0.000004863 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000014 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -4.87D-11 DEPred=-2.71D-11 R= 1.80D+00 Trust test= 1.80D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.68629954D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07362 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13051 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84482 -0.00000 0.00000 -0.00000 -0.00000 1.84481 D64 -1.29074 -0.00000 0.00000 -0.00000 -0.00000 -1.29075 D65 -2.27493 -0.00000 0.00000 -0.00000 -0.00000 -2.27493 D66 0.87270 -0.00000 0.00000 -0.00000 -0.00000 0.87269 D67 -0.18639 -0.00000 0.00000 -0.00000 -0.00000 -0.18639 D68 2.96124 -0.00000 0.00000 -0.00000 -0.00000 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07007 -0.00000 0.00000 -0.00002 -0.00002 -3.07009 D90 0.07122 -0.00000 0.00000 -0.00002 -0.00002 0.07121 D91 0.07351 -0.00000 0.00000 -0.00002 -0.00002 0.07349 D92 -3.06838 -0.00000 0.00000 -0.00002 -0.00002 -3.06840 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.623554D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564428 2.599769 2 9 0 -3.557541 -0.955215 1.729963 3 9 0 -6.923255 -0.957180 -1.512645 4 8 0 -0.782799 0.323029 -1.210282 5 7 0 -2.190482 1.985939 0.815553 6 7 0 1.565191 -1.041341 0.233699 7 7 0 -1.982646 2.729255 -0.292300 8 7 0 -3.806305 3.454628 0.811019 9 7 0 8.667018 0.761012 -1.745551 10 6 0 -1.503979 -0.181566 -0.113330 11 6 0 -0.863018 -1.542979 0.272740 12 6 0 -1.380922 0.814002 1.059683 13 6 0 -2.968600 -0.394080 -0.487068 14 6 0 -0.774500 -2.470702 -0.935656 15 6 0 0.493438 -1.360963 0.887037 16 6 0 -3.929607 -0.773112 0.443004 17 6 0 -3.407212 -0.213328 -1.795954 18 6 0 2.658350 -0.932579 1.061953 19 6 0 -5.260547 -0.969046 0.133870 20 6 0 -4.733954 -0.399434 -2.159451 21 6 0 -3.286285 2.421615 1.449559 22 6 0 2.399020 -1.179756 2.382806 23 6 0 -5.637146 -0.774499 -1.182860 24 6 0 3.955754 -0.572924 0.480566 25 6 0 -2.976693 3.597028 -0.247125 26 6 0 5.120952 -0.528654 1.253764 27 6 0 4.037001 -0.265511 -0.881535 28 6 0 6.333016 -0.185246 0.687646 29 6 0 5.244367 0.078519 -1.459350 30 6 0 6.401082 0.120831 -0.675771 31 6 0 7.651100 0.474174 -1.265733 32 1 0 -1.516350 -1.984675 1.025783 33 1 0 -0.338593 1.115783 1.145188 34 1 0 -1.705204 0.377030 1.998920 35 1 0 -0.101483 -2.047666 -1.677035 36 1 0 -1.756167 -2.607072 -1.386176 37 1 0 -0.393829 -3.444377 -0.632722 38 1 0 -1.026786 1.259153 -1.300718 39 1 0 -2.679459 0.074547 -2.539653 40 1 0 -5.971757 -1.258731 0.891667 41 1 0 -5.066926 -0.258341 -3.176674 42 1 0 -3.653722 1.967967 2.354749 43 1 0 3.073730 -1.158484 3.221076 44 1 0 -3.098698 4.356364 -1.001170 45 1 0 5.086016 -0.768728 2.306807 46 1 0 3.137259 -0.299825 -1.477185 47 1 0 7.227824 -0.154709 1.292014 48 1 0 5.298234 0.315092 -2.512110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433312 0.000000 3 F 8.724049 4.673601 0.000000 4 O 4.518670 4.240064 6.279774 0.000000 5 N 4.941216 3.369775 6.040000 2.975037 0.000000 6 N 2.557699 5.337472 8.666633 3.075654 4.858812 7 N 5.852277 4.488336 6.284000 2.841169 1.350205 8 N 7.008600 4.511437 5.880377 4.799391 2.183564 9 N 9.328494 12.824370 15.686397 9.475093 11.222522 10 C 3.786662 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344860 2.384906 3.809208 12 C 3.543389 2.883934 6.361715 2.398238 1.445137 13 C 4.970089 2.361557 4.124099 2.411433 2.822548 14 C 3.954066 4.140959 6.358526 2.807209 4.993334 15 C 1.743272 4.157593 7.805693 2.977139 4.290721 16 C 5.210157 1.351983 3.580555 3.719849 3.282638 17 C 6.197007 3.606257 3.605016 2.741939 3.624524 18 C 2.533473 6.251724 9.921508 4.310582 5.664771 19 C 6.520908 2.334081 2.340032 4.850405 4.315313 20 C 7.351533 4.101266 2.349995 4.127287 4.583656 21 C 5.785892 3.399292 5.780871 4.212630 1.338865 22 C 1.710317 5.996436 10.105885 5.029177 5.791497 23 C 7.462295 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066770 5.110342 6.666049 25 C 6.972026 4.996917 6.157736 4.057082 2.083992 26 C 4.692395 8.702009 12.365257 6.453772 7.744177 27 C 4.963133 8.060563 11.000178 4.866716 6.835984 28 C 6.063432 9.975089 13.459788 7.382094 8.796614 29 C 6.277313 9.418806 12.211738 6.037264 8.005649 30 C 6.748423 10.301437 13.394045 7.206576 8.917267 31 C 8.171208 11.689781 14.646555 8.435436 10.172213 32 H 2.788453 2.392095 6.060857 3.295995 4.032918 33 H 3.236853 3.872031 7.397232 2.524681 2.072516 34 H 3.184674 2.297470 6.429562 3.339570 2.055345 35 H 4.386798 4.974477 6.910337 2.510428 5.181398 36 H 4.820710 3.960291 5.425582 3.092551 5.111946 37 H 3.909479 4.667685 7.042289 3.831217 5.900321 38 H 5.131442 4.526939 6.302808 0.971615 2.522104 39 H 6.390502 4.478958 4.486537 2.329440 3.892291 40 H 6.938936 2.573578 2.603267 5.817683 4.983143 41 H 8.298885 5.180634 2.589078 4.749571 5.408197 42 H 5.648152 2.990753 5.848339 4.863894 2.123798 43 H 2.442509 6.799889 11.062927 6.058435 6.586795 44 H 7.925256 5.990200 6.566779 4.655632 3.121579 45 H 4.421376 8.664791 12.603425 6.928553 7.922086 46 H 4.892393 7.452227 10.082029 3.978196 6.234275 47 H 6.760355 10.823895 14.448637 8.405939 9.670257 48 H 7.097907 9.901192 12.328114 6.218825 8.363368 6 7 8 9 10 6 N 0.000000 7 N 5.203962 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589588 10.927089 13.014431 0.000000 10 C 3.206158 2.955339 4.401935 10.344166 0.000000 11 C 2.479791 4.452507 5.824840 10.010167 1.553489 12 C 3.578286 2.420356 3.594054 10.432317 1.543457 13 C 4.636131 3.281045 4.147208 11.760341 1.526419 14 C 2.980708 5.377088 6.881297 10.012101 2.539390 15 C 1.295247 4.924602 6.456275 8.845378 2.526141 16 C 5.505321 4.074052 4.245518 12.877044 2.557949 17 C 5.434141 3.598493 4.517686 12.113583 2.540576 18 C 1.375802 6.064806 7.816797 6.845029 4.389795 19 C 6.826851 4.960209 4.705554 14.159886 3.846171 20 C 6.768932 4.565592 4.953586 13.457488 3.829727 21 C 6.083354 2.197314 1.321087 12.483900 3.520765 22 C 2.309349 6.452562 7.902790 7.752271 4.739249 23 C 7.345168 5.140501 5.021259 14.397344 4.310282 24 C 2.448500 6.838590 8.750997 5.378754 5.505866 25 C 6.509560 1.320303 1.352110 12.077428 4.057655 26 C 3.734544 7.966518 9.785627 4.820136 6.773414 27 C 2.820550 6.749220 8.844299 4.820512 5.594608 28 C 4.865298 8.865938 10.773567 3.501916 7.877822 29 C 4.202004 7.785765 9.923072 3.501749 6.886188 30 C 5.056048 8.788506 10.840457 2.586257 7.930812 31 C 6.448517 9.941933 12.019490 1.159565 9.250595 32 H 3.318610 4.916901 5.905594 10.905048 2.132824 33 H 3.018011 2.715248 4.196057 9.464843 2.150607 34 H 3.977847 3.295395 3.911183 11.034106 2.194111 35 H 2.727893 5.317447 7.084586 9.207604 2.809715 36 H 4.013344 5.451994 6.765718 10.959741 2.750784 37 H 3.219165 6.383882 7.831070 10.051001 3.485418 38 H 3.790126 2.022813 4.123745 9.716782 1.926986 39 H 5.191700 3.547339 4.890985 11.394927 2.708208 40 H 7.568736 5.763576 5.187624 15.010930 4.704396 41 H 7.498580 5.172825 5.592584 13.845880 4.699421 42 H 6.386849 3.221634 2.148615 13.041082 3.915776 43 H 3.348707 7.281846 8.626939 7.722482 5.747005 44 H 7.239612 2.096557 2.144263 12.325289 4.891236 45 H 4.094911 8.304049 9.957284 5.620079 7.044846 46 H 2.438927 6.065699 8.218569 5.636988 4.838923 47 H 5.828513 9.780596 11.619410 3.483766 8.844213 48 H 4.828559 7.985421 10.187860 3.483556 7.229862 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838908 4.483977 17 C 3.538417 3.649099 1.392205 3.573097 4.871403 18 C 3.659983 4.400712 5.861059 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816287 20 C 4.712473 4.803964 2.431742 4.633045 6.126275 21 C 4.793238 2.523257 3.432140 5.994421 5.376860 22 C 3.901948 4.473666 6.137166 4.769692 2.429281 23 C 5.049914 5.066337 2.783879 5.155922 6.497112 24 C 4.919833 5.544281 6.993924 5.289854 3.574054 25 C 5.581896 3.464025 3.998323 6.491616 6.157094 26 C 6.148102 6.641895 8.275836 6.581904 4.716049 27 C 5.193694 5.855558 7.017875 5.293046 4.109100 28 C 7.334745 7.787281 9.377826 7.640367 5.960096 29 C 6.552064 7.126073 8.283810 6.557403 5.490808 30 C 7.512329 8.003242 9.385717 7.633647 6.287953 31 C 8.884031 9.332763 10.683548 8.931516 7.696381 32 H 1.090418 2.802158 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222177 2.678754 1.088685 3.432347 37 H 2.157618 4.687471 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897206 2.125164 3.560894 4.885711 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587629 5.716928 3.413997 5.323685 6.974752 42 H 4.944647 2.859099 3.758268 6.230447 5.516782 43 H 4.933407 5.329752 7.130526 5.814569 3.485204 44 H 6.436098 4.443669 4.779952 7.212144 7.011176 45 H 6.334658 6.773599 8.533635 6.910566 4.843373 46 H 4.539811 5.300026 6.186334 4.506419 3.702074 47 H 8.272118 8.666192 10.353236 8.623429 6.853540 48 H 7.012049 7.590635 8.540741 6.864688 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410762 4.182213 6.836632 4.138276 4.804062 22 C 6.631720 7.218611 1.368576 7.985680 8.492368 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715253 1.466499 9.231323 9.083547 25 C 4.525754 4.135582 7.347431 5.119588 4.766201 26 C 9.090089 9.062549 2.502870 10.451011 10.430049 27 C 8.091903 7.500346 2.474430 9.379254 8.864573 28 C 10.282357 10.051920 3.768526 11.633216 11.429334 29 C 9.407764 8.663042 3.750570 10.676561 10.014263 30 C 10.429474 9.877708 4.258803 11.740398 11.245489 31 C 11.772352 11.092342 5.685475 13.067226 12.447951 32 H 2.762485 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631030 5.440121 5.704009 34 H 2.948164 4.200765 4.651192 4.234477 5.202718 35 H 4.557805 3.782431 4.045016 5.573037 4.940565 36 H 3.381294 2.936644 5.318385 4.156242 3.786666 37 H 4.560106 4.568727 4.300796 5.513608 5.517180 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517521 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837446 3.391502 1.079592 42 H 3.353266 4.695440 7.065885 4.017491 5.210517 43 H 7.544066 8.250244 2.210291 8.889708 9.512422 44 H 5.393290 4.648543 8.085357 5.858489 5.160745 45 H 9.206260 9.448600 2.733143 10.574174 10.794241 46 H 7.338373 6.552800 2.660255 8.577091 7.901354 47 H 11.206761 11.074429 4.640916 12.568367 12.452174 48 H 9.750381 8.750822 4.615148 10.960751 10.063782 21 22 23 24 25 21 C 0.000000 22 C 6.794373 0.000000 23 C 4.761441 8.801032 0.000000 24 C 7.896413 2.531834 9.738139 0.000000 25 C 2.087146 7.657186 5.202294 8.122614 0.000000 26 C 8.912018 3.017877 11.033324 1.399100 9.211177 27 C 8.141569 3.764936 9.692212 1.398722 8.032035 28 C 9.995358 4.397606 12.129748 2.417551 10.092080 29 C 9.312565 4.943826 10.918398 2.418300 9.024147 30 C 10.181145 5.202204 12.082123 2.792498 10.010512 31 C 11.436421 6.605427 13.347042 4.219189 11.123838 32 H 4.767353 4.221318 4.829450 5.677519 5.908326 33 H 3.238322 3.780968 6.088320 4.662067 3.880037 34 H 2.642337 4.406314 5.187476 5.937530 4.126717 35 H 6.316093 4.846452 5.701642 4.826104 6.494155 36 H 5.972465 5.788613 4.296703 6.344173 6.424794 37 H 6.863822 4.692752 5.909591 5.329495 7.510077 38 H 3.744419 5.590418 5.040342 5.599571 3.221468 39 H 4.668059 7.182954 3.362986 7.318948 4.213301 40 H 4.589984 8.502920 2.156410 9.959659 5.817702 41 H 5.635146 9.353992 2.137022 9.740797 5.274012 42 H 1.077115 6.822362 4.895893 8.238496 3.143558 43 H 7.510338 1.076282 9.768391 2.937897 8.441027 44 H 3.128021 8.504400 5.727345 8.732624 1.077061 45 H 9.000477 2.719313 11.276701 2.156614 9.517861 46 H 7.565314 4.027258 8.792162 2.139464 7.353837 47 H 10.826299 5.055482 13.115509 3.397027 10.980740 48 H 9.686393 5.882194 11.069627 3.398078 9.185623 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798952 6.118259 8.060076 7.492660 8.367448 33 H 5.702858 5.016113 6.812664 6.247317 7.051882 34 H 6.926177 6.456221 8.163858 7.768222 8.539994 35 H 6.178253 4.575581 7.103739 5.757270 6.927357 36 H 7.654010 6.268840 8.694876 7.498348 8.630576 37 H 6.517137 5.458878 7.590504 6.699504 7.673551 38 H 6.893209 5.304927 7.759290 6.383293 7.540528 39 H 8.694842 6.926459 9.576412 7.997130 9.269975 40 H 11.122604 10.213029 12.353196 11.537632 12.547797 41 H 11.112817 9.388780 12.037317 10.458749 11.743658 42 H 9.189134 8.637660 10.351352 9.863739 10.662788 43 H 2.908285 4.307750 4.241274 5.305490 5.281415 44 H 9.823991 8.502602 10.603563 9.387046 10.406318 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370149 3.318767 0.000000 34 H 9.909986 2.561311 1.772637 0.000000 35 H 8.162805 3.051400 4.246007 4.686547 0.000000 36 H 9.899760 2.502486 4.719848 4.512908 1.770738 37 H 8.970876 2.478189 4.894801 4.821659 1.768292 38 H 8.713388 4.021779 2.544921 3.482242 3.454397 39 H 10.416478 4.278499 4.487971 4.651808 3.448748 40 H 13.901063 4.516153 6.118426 4.701617 6.456064 41 H 12.881632 5.766061 6.551629 6.204164 5.486914 42 H 11.964042 4.685925 3.630336 2.540554 6.708129 43 H 6.614329 5.154681 4.596254 5.166206 5.904584 44 H 11.432391 6.842598 4.767221 5.174695 7.102936 45 H 4.570285 6.834529 5.858935 6.894071 6.664595 46 H 4.584599 5.546138 4.578464 5.999241 3.685694 47 H 2.667720 8.937574 7.673746 8.976717 8.131253 48 H 2.667347 8.015245 6.766885 8.330748 5.952891 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061708 4.609048 2.381088 0.000000 40 H 4.977729 6.181755 5.966492 4.938706 0.000000 41 H 4.436614 6.201642 4.705818 2.493312 4.286128 42 H 6.206949 6.988945 4.556934 5.337546 4.233849 43 H 6.830306 5.665777 6.565503 8.234413 9.341148 44 H 7.102116 8.264601 3.738350 4.569097 6.585331 45 H 7.989561 6.769684 7.381930 9.192491 11.158722 46 H 5.410849 4.803114 4.449812 5.924795 9.460715 47 H 9.690143 8.521509 8.766976 10.624900 13.251720 48 H 7.718247 7.075682 6.508809 7.981366 11.877512 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392870 7.468857 0.000000 44 H 5.468293 4.156283 9.291921 0.000000 45 H 11.550380 9.158319 2.244347 10.207783 0.000000 46 H 8.378462 8.120592 4.776504 7.797041 4.282069 47 H 13.082079 11.137468 4.688853 11.499806 2.448299 48 H 10.402259 10.322588 6.323706 9.440513 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900751 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4061770627 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3663608614 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 373. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3365 3172. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1613 989. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000628 -0.000003222 -0.000002007 2 9 0.000000385 -0.000003324 -0.000000881 3 9 0.000000091 0.000000008 -0.000000543 4 8 -0.000000220 0.000001387 0.000000617 5 7 -0.000000684 -0.000001735 0.000003144 6 7 0.000000259 0.000000151 -0.000001381 7 7 -0.000000809 -0.000000263 0.000003875 8 7 -0.000000891 -0.000002276 0.000005135 9 7 -0.000000375 0.000004839 0.000000358 10 6 0.000000001 -0.000000305 0.000000046 11 6 0.000000435 -0.000000636 -0.000001858 12 6 -0.000000148 -0.000001811 0.000001352 13 6 -0.000000001 -0.000000232 -0.000000077 14 6 0.000000601 0.000001025 -0.000003082 15 6 0.000000516 -0.000001056 -0.000001755 16 6 0.000000253 -0.000001728 -0.000000545 17 6 -0.000000083 0.000001401 0.000000177 18 6 0.000000264 -0.000000654 -0.000001400 19 6 0.000000300 -0.000001693 -0.000000689 20 6 -0.000000114 0.000001504 -0.000000019 21 6 -0.000000523 -0.000002897 0.000003597 22 6 0.000000526 -0.000002527 -0.000001595 23 6 0.000000085 -0.000000072 -0.000000329 24 6 0.000000177 0.000000510 -0.000001032 25 6 -0.000001156 -0.000000402 0.000005162 26 6 0.000000295 -0.000000213 -0.000000987 27 6 0.000000006 0.000002371 -0.000000639 28 6 0.000000120 0.000000926 -0.000000824 29 6 -0.000000080 0.000003473 -0.000000133 30 6 -0.000000074 0.000002773 -0.000000343 31 6 -0.000000476 0.000003824 0.000000186 32 1 0.000000636 -0.000001808 -0.000002373 33 1 -0.000000245 -0.000001627 0.000001646 34 1 0.000000044 -0.000003152 0.000000765 35 1 0.000000410 0.000002198 -0.000002586 36 1 0.000000602 0.000001331 -0.000003186 37 1 0.000000912 0.000000720 -0.000004425 38 1 -0.000000506 0.000001433 0.000001888 39 1 -0.000000266 0.000002601 0.000000454 40 1 0.000000421 -0.000002913 -0.000001020 41 1 -0.000000242 0.000002759 0.000000224 42 1 -0.000000368 -0.000004177 0.000003021 43 1 0.000000608 -0.000003415 -0.000001676 44 1 -0.000001373 0.000000441 0.000006193 45 1 0.000000394 -0.000001643 -0.000001329 46 1 -0.000000089 0.000002887 -0.000000530 47 1 0.000000120 0.000000331 -0.000000711 48 1 -0.000000366 0.000004889 0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000041 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 2.27D-11 DEPred=-1.62D-12 R=-1.40D+01 Trust test=-1.40D+01 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.76903837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06433 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23646 0.00000 0.00000 0.00001 0.00001 -2.23645 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13198 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00001 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00001 0.00001 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00001 0.00001 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84481 0.00000 0.00000 0.00002 0.00002 1.84483 D64 -1.29075 0.00000 0.00000 0.00002 0.00002 -1.29073 D65 -2.27493 0.00000 0.00000 0.00002 0.00002 -2.27491 D66 0.87269 0.00000 0.00000 0.00002 0.00002 0.87271 D67 -0.18639 0.00000 0.00000 0.00002 0.00002 -0.18637 D68 2.96123 0.00000 0.00000 0.00002 0.00002 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07009 0.00000 0.00000 0.00008 0.00008 -3.07001 D90 0.07121 0.00000 0.00000 0.00008 0.00008 0.07129 D91 0.07349 0.00000 0.00000 0.00008 0.00008 0.07358 D92 -3.06840 0.00000 0.00000 0.00008 0.00008 -3.06831 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00001 -0.00001 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.890691D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564440 2.599781 2 9 0 -3.557542 -0.955182 1.729973 3 9 0 -6.923255 -0.957183 -1.512637 4 8 0 -0.782795 0.323004 -1.210292 5 7 0 -2.190469 1.985943 0.815526 6 7 0 1.565186 -1.041343 0.233711 7 7 0 -1.982636 2.729243 -0.292339 8 7 0 -3.806279 3.454646 0.810986 9 7 0 8.666994 0.761063 -1.745550 10 6 0 -1.503976 -0.181575 -0.113333 11 6 0 -0.863021 -1.542986 0.272755 12 6 0 -1.380913 0.814007 1.059668 13 6 0 -2.968597 -0.394087 -0.487067 14 6 0 -0.774506 -2.470724 -0.935631 15 6 0 0.493435 -1.360969 0.887050 16 6 0 -3.929607 -0.773098 0.443010 17 6 0 -3.407208 -0.213356 -1.795957 18 6 0 2.658347 -0.932586 1.061963 19 6 0 -5.260548 -0.969030 0.133879 20 6 0 -4.733951 -0.399461 -2.159451 21 6 0 -3.286262 2.421637 1.449535 22 6 0 2.399021 -1.179769 2.382815 23 6 0 -5.637145 -0.774504 -1.182854 24 6 0 3.955748 -0.572924 0.480574 25 6 0 -2.976674 3.597027 -0.247166 26 6 0 5.120966 -0.528749 1.253747 27 6 0 4.036970 -0.265406 -0.881505 28 6 0 6.333025 -0.185327 0.687628 29 6 0 5.244332 0.078637 -1.459321 30 6 0 6.401067 0.120857 -0.675767 31 6 0 7.651079 0.474213 -1.265731 32 1 0 -1.516356 -1.984671 1.025802 33 1 0 -0.338582 1.115784 1.145167 34 1 0 -1.705194 0.377047 1.998912 35 1 0 -0.101488 -2.047699 -1.677014 36 1 0 -1.756173 -2.607097 -1.386149 37 1 0 -0.393837 -3.444397 -0.632684 38 1 0 -1.026781 1.259127 -1.300741 39 1 0 -2.679453 0.074502 -2.539661 40 1 0 -5.971760 -1.258698 0.891681 41 1 0 -5.066921 -0.258384 -3.176677 42 1 0 -3.653697 1.968002 2.354733 43 1 0 3.073733 -1.158496 3.221084 44 1 0 -3.098679 4.356353 -1.001220 45 1 0 5.086048 -0.768912 2.306770 46 1 0 3.137213 -0.299650 -1.477136 47 1 0 7.227849 -0.154865 1.291976 48 1 0 5.298180 0.315293 -2.512064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518681 4.240063 6.279773 0.000000 5 N 4.941234 3.369766 6.040001 2.975038 0.000000 6 N 2.557699 5.337468 8.666629 3.075647 4.858798 7 N 5.852298 4.488325 6.283994 2.841169 1.350205 8 N 7.008616 4.511429 5.880391 4.799396 2.183564 9 N 9.328493 12.824353 15.686379 9.475067 11.222475 10 C 3.786672 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119206 6.344859 2.384907 3.809208 12 C 3.543406 2.883930 6.361716 2.398238 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822548 14 C 3.954058 4.140966 6.358527 2.807209 4.993334 15 C 1.743271 4.157595 7.805692 2.977141 4.290719 16 C 5.210163 1.351983 3.580556 3.719848 3.282633 17 C 6.197012 3.606257 3.605016 2.741939 3.624530 18 C 2.533473 6.251722 9.921506 4.310581 5.664765 19 C 6.520914 2.334081 2.340032 4.850404 4.315309 20 C 7.351536 4.101266 2.349995 4.127286 4.583660 21 C 5.785907 3.399286 5.780883 4.212634 1.338865 22 C 1.710317 5.996440 10.105887 5.029185 5.791507 23 C 7.462299 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626051 11.066764 5.110333 6.666032 25 C 6.972045 4.996908 6.157739 4.057086 2.083992 26 C 4.692397 8.702019 12.365262 6.453787 7.744210 27 C 4.963131 8.060535 11.000156 4.866669 6.835897 28 C 6.063433 9.975094 13.459789 7.382100 8.796632 29 C 6.277311 9.418778 12.211714 6.037217 8.005561 30 C 6.748423 10.301424 13.394032 7.206556 8.917230 31 C 8.171207 11.689765 14.646539 8.435412 10.172169 32 H 2.788451 2.392100 6.060856 3.295996 4.032917 33 H 3.236875 3.872029 7.397232 2.524681 2.072517 34 H 3.184688 2.297467 6.429565 3.339570 2.055344 35 H 4.386793 4.974482 6.910337 2.510427 5.181397 36 H 4.820704 3.960298 5.425583 3.092552 5.111947 37 H 3.909465 4.667694 7.042290 3.831217 5.900321 38 H 5.131458 4.526935 6.302805 0.971615 2.522106 39 H 6.390506 4.478958 4.486537 2.329439 3.892299 40 H 6.938941 2.573578 2.603267 5.817682 4.983137 41 H 8.298888 5.180633 2.589078 4.749570 5.408204 42 H 5.648164 2.990749 5.848357 4.863898 2.123798 43 H 2.442510 6.799894 11.062930 6.058444 6.586807 44 H 7.925276 5.990190 6.566780 4.655635 3.121579 45 H 4.421379 8.664816 12.603439 6.928587 7.922167 46 H 4.892388 7.452182 10.081995 3.978111 6.234134 47 H 6.760358 10.823910 14.448645 8.405958 9.670304 48 H 7.097904 9.901151 12.328079 6.218756 8.363240 6 7 8 9 10 6 N 0.000000 7 N 5.203949 0.000000 8 N 7.028499 2.251491 0.000000 9 N 7.589585 10.927038 13.014369 0.000000 10 C 3.206150 2.955337 4.401939 10.344144 0.000000 11 C 2.479790 4.452506 5.824843 10.010163 1.553489 12 C 3.578271 2.420356 3.594054 10.432280 1.543457 13 C 4.636125 3.281041 4.147216 11.760320 1.526419 14 C 2.980713 5.377086 6.881303 10.012109 2.539390 15 C 1.295247 4.924603 6.456274 8.845375 2.526140 16 C 5.505317 4.074043 4.245520 12.877026 2.557949 17 C 5.434134 3.598494 4.517704 12.113561 2.540576 18 C 1.375802 6.064804 7.816789 6.845028 4.389792 19 C 6.826847 4.960201 4.705558 14.159869 3.846171 20 C 6.768926 4.565592 4.953606 13.457467 3.829727 21 C 6.083338 2.197314 1.321087 12.483846 3.520769 22 C 2.309349 6.452577 7.902798 7.752271 4.739255 23 C 7.345164 5.140496 5.021273 14.397325 4.310281 24 C 2.448498 6.838575 8.750975 5.378753 5.505858 25 C 6.509547 1.320303 1.352110 12.077369 4.057657 26 C 3.734541 7.966558 9.785662 4.820136 6.773425 27 C 2.820550 6.749126 8.844200 4.820511 5.594569 28 C 4.865295 8.865962 10.773584 3.501916 7.877826 29 C 4.202003 7.785668 9.922968 3.501749 6.886150 30 C 5.056046 8.788468 10.840410 2.586257 7.930794 31 C 6.448514 9.941887 12.019434 1.159565 9.250574 32 H 3.318611 4.916899 5.905596 10.905047 2.132823 33 H 3.017993 2.715251 4.196055 9.464801 2.150606 34 H 3.977832 3.295395 3.911182 11.034072 2.194111 35 H 2.727898 5.317445 7.084591 9.207611 2.809714 36 H 4.013348 5.451993 6.765727 10.959748 2.750785 37 H 3.219174 6.383881 7.831075 10.051021 3.485418 38 H 3.790118 2.022814 4.123749 9.716747 1.926986 39 H 5.191692 3.547345 4.891006 11.394903 2.708207 40 H 7.568733 5.763565 5.187623 15.010913 4.704396 41 H 7.498575 5.172827 5.592608 13.845859 4.699421 42 H 6.386833 3.221634 2.148615 13.041029 3.915780 43 H 3.348707 7.281863 8.626947 7.722482 5.747011 44 H 7.239601 2.096558 2.144263 12.325226 4.891239 45 H 4.094906 8.304140 9.957374 5.620079 7.044876 46 H 2.438929 6.065541 8.218414 5.636988 4.838857 47 H 5.828509 9.780653 11.619463 3.483766 8.844228 48 H 4.828559 7.985275 10.187707 3.483555 7.229807 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848210 2.482216 0.000000 16 C 3.166333 3.065128 1.390048 3.838912 4.483978 17 C 3.538414 3.649102 1.392205 3.573093 4.871401 18 C 3.659982 4.400706 5.861056 4.259194 2.213810 19 C 4.436999 4.368967 2.443189 4.850104 5.816287 20 C 4.712470 4.803967 2.431742 4.633041 6.126273 21 C 4.793240 2.523257 3.432148 5.994425 5.376858 22 C 3.901948 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155923 6.497111 24 C 4.919832 5.544265 6.993917 5.289857 3.574053 25 C 5.581897 3.464025 3.998326 6.491620 6.157095 26 C 6.148099 6.641919 8.275844 6.581887 4.716047 27 C 5.193692 5.855488 7.017843 5.293076 4.109098 28 C 7.334742 7.787292 9.377829 7.640354 5.960094 29 C 6.552061 7.126005 8.283777 6.557431 5.490806 30 C 7.512326 8.003212 9.385701 7.633654 6.287951 31 C 8.884027 9.332729 10.683529 8.931523 7.696378 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015112 35 H 2.153199 4.161216 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678756 1.088685 3.432347 37 H 2.157618 4.687470 3.994369 1.088450 2.727181 38 H 3.217847 2.427977 2.676907 3.756160 3.736627 39 H 3.718249 3.897210 2.125164 3.560887 4.885707 40 H 5.153941 5.039861 3.415770 5.640880 6.466005 41 H 5.587626 5.716931 3.413997 5.323680 6.974749 42 H 4.944648 2.859099 3.758278 6.230451 5.516778 43 H 4.933408 5.329761 7.130531 5.814565 3.485205 44 H 6.436100 4.443670 4.779954 7.212148 7.011178 45 H 6.334653 6.773660 8.533659 6.910529 4.843370 46 H 4.539809 5.299912 6.186281 4.506477 3.702072 47 H 8.272114 8.666225 10.353248 8.623405 6.853539 48 H 7.012047 7.590538 8.540693 6.864732 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743586 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410765 4.182228 6.836622 4.138281 4.804079 22 C 6.631724 7.218614 1.368576 7.985683 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715245 1.466499 9.231317 9.083539 25 C 4.525750 4.135593 7.347426 5.119584 4.766211 26 C 9.090097 9.062556 2.502870 10.451018 10.430054 27 C 8.091875 7.500314 2.474429 9.379229 8.864545 28 C 10.282360 10.051921 3.768525 11.633219 11.429334 29 C 9.407735 8.663009 3.750569 10.676535 10.014234 30 C 10.429460 9.877691 4.258802 11.740385 11.245473 31 C 11.772335 11.092322 5.685474 13.067210 12.447932 32 H 2.762487 3.830822 4.305384 3.980707 4.797046 33 H 4.117810 4.453458 3.631023 5.440120 5.704011 34 H 2.948164 4.200768 4.651183 4.234478 5.202721 35 H 4.557807 3.782426 4.045017 5.573039 4.940561 36 H 3.381300 2.936640 5.318386 4.156247 3.786662 37 H 4.560112 4.568723 4.300797 5.513614 5.517176 38 H 3.949305 2.842513 4.895523 4.994757 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637945 1.078886 3.402921 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353273 4.695456 7.065873 4.017502 5.210537 43 H 7.544070 8.250248 2.210291 8.889712 9.512425 44 H 5.393284 4.648553 8.085355 5.858484 5.160754 45 H 9.206283 9.448619 2.733142 10.574193 10.794258 46 H 7.338328 6.552750 2.660253 8.577052 7.901312 47 H 11.206774 11.074438 4.640916 12.568378 12.452182 48 H 9.750339 8.750774 4.615147 10.960713 10.063739 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761453 8.801034 0.000000 24 C 7.896391 2.531834 9.738132 0.000000 25 C 2.087147 7.657198 5.202297 8.122596 0.000000 26 C 8.912048 3.017881 11.033330 1.399100 9.211218 27 C 8.141479 3.764934 9.692187 1.398722 8.031935 28 C 9.995372 4.397609 12.129749 2.417550 10.092103 29 C 9.312472 4.943824 10.918371 2.418300 9.024042 30 C 10.181102 5.202204 12.082109 2.792497 10.010468 31 C 11.436371 6.605427 13.347025 4.219188 11.123785 32 H 4.767354 4.221318 4.829448 5.677519 5.908326 33 H 3.238319 3.780980 6.088320 4.662048 3.880037 34 H 2.642336 4.406319 5.187479 5.937513 4.126717 35 H 6.316096 4.846449 5.701642 4.826107 6.494158 36 H 5.972473 5.788609 4.296704 6.344175 6.424800 37 H 6.863826 4.692743 5.909593 5.329502 7.510081 38 H 3.744423 5.590431 5.040338 5.599561 3.221472 39 H 4.668077 7.182957 3.362987 7.318939 4.213318 40 H 4.589985 8.502923 2.156410 9.959654 5.817695 41 H 5.635166 9.353994 2.137022 9.740790 5.274027 42 H 1.077115 6.822364 4.895910 8.238473 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441041 44 H 3.128021 8.504414 5.727346 8.732608 1.077061 45 H 9.000557 2.719319 11.276718 2.156613 9.517957 46 H 7.565173 4.027253 8.792124 2.139464 7.353675 47 H 10.826344 5.055486 13.115518 3.397027 10.980799 48 H 9.686258 5.882191 11.069588 3.398077 9.185464 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060073 7.492661 8.367447 33 H 5.702889 5.016028 6.812677 6.247236 7.051847 34 H 6.926197 6.456160 8.163866 7.768162 8.539965 35 H 6.178236 4.575613 7.103726 5.757298 6.927362 36 H 7.653994 6.268867 8.694863 7.498373 8.630582 37 H 6.517107 5.458933 7.590484 6.699556 7.673566 38 H 6.893235 5.304859 7.759304 6.383225 7.540502 39 H 8.694848 6.926424 9.576412 7.997094 9.269956 40 H 11.122611 10.213006 12.353198 11.537608 12.547785 41 H 11.112821 9.388754 12.037316 10.458721 11.743642 42 H 9.189159 8.637576 10.351362 9.863652 10.662746 43 H 2.908291 4.307746 4.241279 5.305487 5.281415 44 H 9.824035 8.502499 10.603590 9.386935 10.406273 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370109 3.318768 0.000000 34 H 9.909954 2.561310 1.772638 0.000000 35 H 8.162812 3.051400 4.246004 4.686544 0.000000 36 H 9.899766 2.502485 4.719848 4.512909 1.770738 37 H 8.970894 2.478190 4.894799 4.821658 1.768292 38 H 8.713356 4.021779 2.544922 3.482243 3.454395 39 H 10.416456 4.278494 4.487973 4.651812 3.448739 40 H 13.901049 4.516154 6.118425 4.701617 6.456068 41 H 12.881613 5.766057 6.551631 6.204167 5.486909 42 H 11.963993 4.685926 3.630333 2.540553 6.708132 43 H 6.614329 5.154682 4.596268 5.166212 5.904581 44 H 11.432336 6.842598 4.767222 5.174695 7.102939 45 H 4.570285 6.834521 5.859011 6.894126 6.664560 46 H 4.584599 5.546142 4.578327 5.999144 3.685757 47 H 2.667719 8.937570 7.673785 8.976745 8.131230 48 H 2.667346 8.015249 6.766772 8.330664 5.952936 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061700 4.609040 2.381089 0.000000 40 H 4.977736 6.181763 5.966488 4.938706 0.000000 41 H 4.436609 6.201636 4.705817 2.493313 4.286128 42 H 6.206958 6.988949 4.556938 5.337564 4.233855 43 H 6.830303 5.665767 6.565517 8.234417 9.341151 44 H 7.102122 8.264605 3.738354 4.569114 6.585322 45 H 7.989528 6.769620 7.381988 9.192510 11.158740 46 H 5.410898 4.803212 4.449690 5.924740 9.460679 47 H 9.690121 8.521469 8.767010 10.624908 13.251731 48 H 7.718286 7.075761 6.508706 7.981313 11.877477 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392873 7.468860 0.000000 44 H 5.468308 4.156283 9.291937 0.000000 45 H 11.550394 9.158392 2.244361 10.207885 0.000000 46 H 8.378422 8.120463 4.776497 7.796872 4.282069 47 H 13.082085 11.137507 4.688861 11.499871 2.448300 48 H 10.402218 10.322464 6.323702 9.440343 4.943850 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900739 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068425443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670263464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1613 989. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000711 -0.000003423 -0.000002034 2 9 0.000000411 -0.000003329 -0.000000848 3 9 0.000000149 0.000000009 -0.000000501 4 8 -0.000000207 0.000001339 0.000000670 5 7 -0.000000399 -0.000001777 0.000002916 6 7 0.000000376 0.000000064 -0.000001382 7 7 -0.000000692 -0.000000084 0.000004072 8 7 -0.000001024 -0.000002125 0.000005057 9 7 -0.000000360 0.000004830 0.000000349 10 6 0.000000014 -0.000000259 -0.000000041 11 6 0.000000401 -0.000000565 -0.000001793 12 6 -0.000000266 -0.000001796 0.000001250 13 6 0.000000028 -0.000000221 -0.000000141 14 6 0.000000613 0.000000995 -0.000003113 15 6 0.000000351 -0.000000946 -0.000001698 16 6 0.000000166 -0.000001773 -0.000000518 17 6 -0.000000114 0.000001405 0.000000159 18 6 0.000000365 -0.000000705 -0.000001359 19 6 0.000000361 -0.000001698 -0.000000640 20 6 -0.000000137 0.000001504 0.000000029 21 6 -0.000000635 -0.000002788 0.000003573 22 6 0.000000518 -0.000002338 -0.000001704 23 6 0.000000031 -0.000000058 -0.000000458 24 6 0.000000151 0.000000471 -0.000000957 25 6 -0.000001206 -0.000000696 0.000005217 26 6 0.000000231 -0.000000198 -0.000001023 27 6 -0.000000028 0.000002334 -0.000000604 28 6 0.000000121 0.000000898 -0.000000616 29 6 -0.000000258 0.000003448 -0.000000268 30 6 -0.000000121 0.000002731 -0.000000280 31 6 -0.000000288 0.000003905 0.000000091 32 1 0.000000655 -0.000001803 -0.000002413 33 1 -0.000000256 -0.000001631 0.000001650 34 1 0.000000049 -0.000003160 0.000000800 35 1 0.000000433 0.000002198 -0.000002598 36 1 0.000000605 0.000001341 -0.000003178 37 1 0.000000907 0.000000721 -0.000004414 38 1 -0.000000519 0.000001415 0.000001924 39 1 -0.000000289 0.000002605 0.000000473 40 1 0.000000390 -0.000002923 -0.000001026 41 1 -0.000000228 0.000002765 0.000000230 42 1 -0.000000373 -0.000004195 0.000003142 43 1 0.000000585 -0.000003387 -0.000001674 44 1 -0.000001358 0.000000401 0.000006238 45 1 0.000000411 -0.000001598 -0.000001353 46 1 -0.000000049 0.000002864 -0.000000543 47 1 0.000000117 0.000000368 -0.000000720 48 1 -0.000000342 0.000004866 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000109 RMS 0.000000031 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= -3.96D-11 DEPred=-2.89D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.61429277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06433 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13147 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23645 -0.00000 0.00000 -0.00001 -0.00001 -2.23646 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27491 0.00000 0.00000 -0.00001 -0.00001 -2.27492 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18637 -0.00000 0.00000 -0.00001 -0.00001 -0.18638 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 0.00000 -0.00002 -0.00002 -3.07003 D90 0.07129 -0.00000 0.00000 -0.00002 -0.00002 0.07126 D91 0.07358 -0.00000 0.00000 -0.00002 -0.00002 0.07355 D92 -3.06831 -0.00000 0.00000 -0.00002 -0.00002 -3.06834 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 -0.00000 0.00740 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.830619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564430 2.599780 2 9 0 -3.557543 -0.955197 1.729969 3 9 0 -6.923253 -0.957184 -1.512645 4 8 0 -0.782795 0.323015 -1.210284 5 7 0 -2.190476 1.985943 0.815538 6 7 0 1.565189 -1.041342 0.233709 7 7 0 -1.982638 2.729250 -0.292321 8 7 0 -3.806296 3.454635 0.810992 9 7 0 8.667002 0.761039 -1.745556 10 6 0 -1.503977 -0.181570 -0.113329 11 6 0 -0.863019 -1.542982 0.272753 12 6 0 -1.380918 0.814006 1.059677 13 6 0 -2.968598 -0.394084 -0.487067 14 6 0 -0.774503 -2.470714 -0.935637 15 6 0 0.493436 -1.360964 0.887048 16 6 0 -3.929607 -0.773105 0.443007 17 6 0 -3.407207 -0.213344 -1.795955 18 6 0 2.658349 -0.932582 1.061961 19 6 0 -5.260547 -0.969038 0.133873 20 6 0 -4.733949 -0.399450 -2.159453 21 6 0 -3.286278 2.421626 1.449540 22 6 0 2.399022 -1.179759 2.382814 23 6 0 -5.637143 -0.774504 -1.182859 24 6 0 3.955751 -0.572924 0.480571 25 6 0 -2.976683 3.597026 -0.247152 26 6 0 5.120964 -0.528720 1.253751 27 6 0 4.036980 -0.265441 -0.881515 28 6 0 6.333025 -0.185305 0.687631 29 6 0 5.244344 0.078596 -1.459333 30 6 0 6.401073 0.120845 -0.675771 31 6 0 7.651087 0.474195 -1.265736 32 1 0 -1.516353 -1.984671 1.025798 33 1 0 -0.338588 1.115786 1.145180 34 1 0 -1.705202 0.377041 1.998917 35 1 0 -0.101484 -2.047686 -1.677018 36 1 0 -1.756169 -2.607086 -1.386156 37 1 0 -0.393833 -3.444388 -0.632694 38 1 0 -1.026781 1.259139 -1.300728 39 1 0 -2.679453 0.074523 -2.539656 40 1 0 -5.971759 -1.258715 0.891671 41 1 0 -5.066919 -0.258366 -3.176677 42 1 0 -3.653716 1.967984 2.354733 43 1 0 3.073734 -1.158484 3.221083 44 1 0 -3.098687 4.356356 -1.001203 45 1 0 5.086040 -0.768855 2.306780 46 1 0 3.137227 -0.299706 -1.477152 47 1 0 7.227844 -0.154820 1.291984 48 1 0 5.298197 0.315225 -2.512080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433320 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518675 4.240064 6.279773 0.000000 5 N 4.941227 3.369772 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666630 3.075649 4.858806 7 N 5.852288 4.488333 6.284001 2.841170 1.350205 8 N 7.008612 4.511432 5.880379 4.799392 2.183564 9 N 9.328493 12.824362 15.686383 9.475076 11.222496 10 C 3.786668 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543399 2.883933 6.361716 2.398238 1.445137 13 C 4.970094 2.361557 4.124099 2.411432 2.822549 14 C 3.954062 4.140961 6.358525 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977139 4.290721 16 C 5.210163 1.351983 3.580555 3.719849 3.282637 17 C 6.197011 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251725 9.921507 4.310580 5.664770 19 C 6.520914 2.334081 2.340032 4.850404 4.315312 20 C 7.351537 4.101266 2.349995 4.127287 4.583658 21 C 5.785904 3.399288 5.780872 4.212631 1.338865 22 C 1.710317 5.996441 10.105887 5.029180 5.791504 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626056 11.066766 5.110335 6.666042 25 C 6.972038 4.996913 6.157736 4.057082 2.083992 26 C 4.692397 8.702020 12.365261 6.453781 7.744205 27 C 4.963131 8.060546 11.000161 4.866683 6.835929 28 C 6.063433 9.975096 13.459788 7.382097 8.796632 29 C 6.277312 9.418789 12.211720 6.037232 8.005595 30 C 6.748423 10.301431 13.394035 7.206562 8.917248 31 C 8.171208 11.689773 14.646542 8.435420 10.172190 32 H 2.788453 2.392097 6.060857 3.295995 4.032917 33 H 3.236864 3.872030 7.397232 2.524681 2.072516 34 H 3.184685 2.297469 6.429563 3.339570 2.055345 35 H 4.386795 4.974478 6.910336 2.510428 5.181398 36 H 4.820707 3.960292 5.425581 3.092552 5.111946 37 H 3.909471 4.667687 7.042288 3.831218 5.900321 38 H 5.131449 4.526938 6.302807 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892294 40 H 6.938942 2.573578 2.603267 5.817683 4.983142 41 H 8.298888 5.180634 2.589078 4.749571 5.408200 42 H 5.648164 2.990748 5.848341 4.863894 2.123798 43 H 2.442509 6.799896 11.062931 6.058438 6.586802 44 H 7.925267 5.990196 6.566779 4.655632 3.121579 45 H 4.421378 8.664812 12.603436 6.928575 7.922146 46 H 4.892389 7.452197 10.082004 3.978137 6.234183 47 H 6.760357 10.823909 14.448643 8.405951 9.670295 48 H 7.097905 9.901166 12.328087 6.218778 8.363287 6 7 8 9 10 6 N 0.000000 7 N 5.203955 0.000000 8 N 7.028507 2.251491 0.000000 9 N 7.589586 10.927058 13.014399 0.000000 10 C 3.206154 2.955339 4.401935 10.344153 0.000000 11 C 2.479790 4.452507 5.824840 10.010164 1.553489 12 C 3.578280 2.420356 3.594054 10.432298 1.543457 13 C 4.636128 3.281045 4.147208 11.760327 1.526419 14 C 2.980710 5.377088 6.881297 10.012103 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526141 16 C 5.505319 4.074050 4.245516 12.877033 2.557949 17 C 5.434137 3.598496 4.517689 12.113567 2.540576 18 C 1.375802 6.064805 7.816796 6.845028 4.389794 19 C 6.826849 4.960208 4.705552 14.159875 3.846171 20 C 6.768928 4.565595 4.953590 13.457472 3.829727 21 C 6.083348 2.197314 1.321087 12.483873 3.520765 22 C 2.309349 6.452569 7.902798 7.752271 4.739253 23 C 7.345165 5.140502 5.021261 14.397330 4.310281 24 C 2.448499 6.838581 8.750988 5.378753 5.505862 25 C 6.509553 1.320303 1.352110 12.077394 4.057655 26 C 3.734542 7.966547 9.785659 4.820136 6.773423 27 C 2.820550 6.749158 8.844237 4.820511 5.594583 28 C 4.865296 8.865956 10.773588 3.501916 7.877826 29 C 4.202003 7.785702 9.923008 3.501749 6.886163 30 C 5.056047 8.788483 10.840434 2.586257 7.930802 31 C 6.448515 9.941905 12.019462 1.159565 9.250582 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018004 2.715249 4.196057 9.464822 2.150606 34 H 3.977842 3.295395 3.911182 11.034090 2.194111 35 H 2.727894 5.317447 7.084586 9.207605 2.809715 36 H 4.013345 5.451995 6.765718 10.959742 2.750784 37 H 3.219169 6.383883 7.831069 10.051011 3.485418 38 H 3.790120 2.022814 4.123745 9.716759 1.926986 39 H 5.191694 3.547343 4.890990 11.394909 2.708208 40 H 7.568735 5.763574 5.187620 15.010920 4.704396 41 H 7.498576 5.172828 5.592589 13.845862 4.699421 42 H 6.386843 3.221634 2.148615 13.041058 3.915775 43 H 3.348707 7.281852 8.626947 7.722482 5.747008 44 H 7.239605 2.096557 2.144263 12.325251 4.891236 45 H 4.094908 8.304112 9.957354 5.620079 7.044868 46 H 2.438929 6.065593 8.218467 5.636988 4.838879 47 H 5.828510 9.780637 11.619456 3.483766 8.844225 48 H 4.828559 7.985324 10.187762 3.483556 7.229826 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871402 18 C 3.659983 4.400711 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712472 4.803966 2.431742 4.633042 6.126274 21 C 4.793237 2.523257 3.432140 5.994420 5.376860 22 C 3.901949 4.473672 6.137169 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919832 5.544275 6.993920 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641916 8.275843 6.581890 4.716048 27 C 5.193692 5.855516 7.017853 5.293064 4.109099 28 C 7.334743 7.787295 9.377829 7.640356 5.960095 29 C 6.552062 7.126032 8.283787 6.557420 5.490807 30 C 7.512326 8.003227 9.385707 7.633649 6.287951 31 C 8.884028 9.332746 10.683536 8.931518 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897208 2.125164 3.560891 4.885709 40 H 5.153940 5.039863 3.415770 5.640875 6.466006 41 H 5.587628 5.716929 3.413998 5.323682 6.974750 42 H 4.944646 2.859099 3.758269 6.230446 5.516781 43 H 4.933408 5.329758 7.130529 5.814567 3.485205 44 H 6.436098 4.443669 4.779952 7.212144 7.011176 45 H 6.334654 6.773646 8.533653 6.910539 4.843371 46 H 4.539810 5.299953 6.186297 4.506456 3.702072 47 H 8.272115 8.666221 10.353245 8.623411 6.853539 48 H 7.012047 7.590574 8.540708 6.864715 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410760 4.182216 6.836631 4.138275 4.804066 22 C 6.631724 7.218613 1.368576 7.985684 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715247 1.466499 9.231320 9.083541 25 C 4.525752 4.135585 7.347429 5.119586 4.766204 26 C 9.090097 9.062553 2.502870 10.451018 10.430052 27 C 8.091885 7.500323 2.474429 9.379237 8.864552 28 C 10.282361 10.051920 3.768525 11.633219 11.429333 29 C 9.407745 8.663018 3.750569 10.676543 10.014241 30 C 10.429466 9.877695 4.258803 11.740390 11.245476 31 C 11.772342 11.092327 5.685475 13.067216 12.447936 32 H 2.762487 3.830825 4.305385 3.980707 4.797049 33 H 4.117811 4.453457 3.631029 5.440120 5.704010 34 H 2.948164 4.200766 4.651191 4.234478 5.202720 35 H 4.557805 3.782428 4.045015 5.573037 4.940563 36 H 3.381295 2.936641 5.318385 4.156242 3.786663 37 H 4.560107 4.568725 4.300796 5.513609 5.517177 38 H 3.949307 2.842514 4.895520 4.994760 4.151075 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353265 4.695442 7.065884 4.017491 5.210520 43 H 7.544070 8.250246 2.210291 8.889713 9.512424 44 H 5.393287 4.648546 8.085356 5.858487 5.160748 45 H 9.206278 9.448613 2.733142 10.574189 10.794253 46 H 7.338342 6.552764 2.660253 8.577064 7.901323 47 H 11.206772 11.074435 4.640916 12.568376 12.452179 48 H 9.750352 8.750788 4.615148 10.960724 10.063750 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761443 8.801035 0.000000 24 C 7.896405 2.531834 9.738134 0.000000 25 C 2.087146 7.657193 5.202295 8.122605 0.000000 26 C 8.912047 3.017880 11.033329 1.399100 9.211209 27 C 8.141514 3.764934 9.692194 1.398722 8.031970 28 C 9.995378 4.397608 12.129749 2.417550 10.092101 29 C 9.312509 4.943825 10.918378 2.418300 9.024080 30 C 10.181125 5.202204 12.082112 2.792497 10.010488 31 C 11.436396 6.605427 13.347029 4.219188 11.123807 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780975 6.088320 4.662060 3.880037 34 H 2.642337 4.406320 5.187477 5.937525 4.126717 35 H 6.316093 4.846449 5.701641 4.826103 6.494156 36 H 5.972465 5.788611 4.296702 6.344172 6.424795 37 H 6.863822 4.692747 5.909591 5.329498 7.510078 38 H 3.744419 5.590423 5.040341 5.599563 3.221468 39 H 4.668063 7.182955 3.362987 7.318941 4.213307 40 H 4.589982 8.502924 2.156410 9.959658 5.817699 41 H 5.635151 9.353993 2.137023 9.740790 5.274017 42 H 1.077115 6.822369 4.895895 8.238489 3.143558 43 H 7.510346 1.076282 9.768394 2.937898 8.441035 44 H 3.128021 8.504407 5.727346 8.732615 1.077061 45 H 9.000541 2.719318 11.276714 2.156614 9.517931 46 H 7.565222 4.027254 8.792134 2.139464 7.353728 47 H 10.826341 5.055485 13.115516 3.397027 10.980786 48 H 9.686308 5.882192 11.069598 3.398077 9.185519 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702885 5.016062 6.812680 6.247269 7.051865 34 H 6.926197 6.456185 8.163871 7.768188 8.539982 35 H 6.178238 4.575600 7.103727 5.757286 6.927357 36 H 7.653997 6.268856 8.694865 7.498362 8.630577 37 H 6.517114 5.458913 7.590487 6.699537 7.673558 38 H 6.893226 5.304881 7.759299 6.383247 7.540510 39 H 8.694845 6.926433 9.576410 7.997104 9.269960 40 H 11.122612 10.213014 12.353200 11.537616 12.547790 41 H 11.112819 9.388760 12.037314 10.458727 11.743644 42 H 9.189162 8.637610 10.351371 9.863689 10.662770 43 H 2.908289 4.307747 4.241278 5.305488 5.281415 44 H 9.824024 8.502534 10.603585 9.386973 10.406291 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370129 3.318766 0.000000 34 H 9.909972 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246007 4.686546 0.000000 36 H 9.899761 2.502486 4.719848 4.512907 1.770738 37 H 8.970885 2.478189 4.894800 4.821658 1.768292 38 H 8.713366 4.021779 2.544921 3.482242 3.454397 39 H 10.416461 4.278498 4.487972 4.651810 3.448744 40 H 13.901055 4.516154 6.118426 4.701617 6.456065 41 H 12.881616 5.766060 6.551630 6.204165 5.486911 42 H 11.964021 4.685923 3.630336 2.540554 6.708128 43 H 6.614329 5.154683 4.596261 5.166212 5.904582 44 H 11.432357 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834524 5.858992 6.894115 6.664568 46 H 4.584599 5.546140 4.578377 5.999180 3.685734 47 H 2.667720 8.937571 7.673779 8.976744 8.131234 48 H 2.667347 8.015248 6.766816 8.330697 5.952918 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061705 4.609045 2.381089 0.000000 40 H 4.977730 6.181756 5.966491 4.938706 0.000000 41 H 4.436611 6.201638 4.705818 2.493313 4.286128 42 H 6.206948 6.988944 4.556934 5.337550 4.233847 43 H 6.830305 5.665772 6.565508 8.234414 9.341153 44 H 7.102117 8.264602 3.738351 4.569102 6.585328 45 H 7.989537 6.769638 7.381968 9.192503 11.158738 46 H 5.410879 4.803179 4.449729 5.924756 9.460690 47 H 9.690126 8.521479 8.766999 10.624904 13.251730 48 H 7.718270 7.075733 6.508739 7.981328 11.877488 41 42 43 44 45 41 H 0.000000 42 H 6.127828 0.000000 43 H 10.392872 7.468865 0.000000 44 H 5.468298 4.156283 9.291928 0.000000 45 H 11.550389 9.158381 2.244357 10.207855 0.000000 46 H 8.378432 8.120510 4.776499 7.796927 4.282069 47 H 13.082082 11.137508 4.688858 11.499855 2.448300 48 H 10.402227 10.322511 6.323703 9.440400 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066032083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667870049 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3275. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000615 -0.000003220 -0.000001979 2 9 0.000000395 -0.000003335 -0.000000847 3 9 0.000000136 0.000000013 -0.000000525 4 8 -0.000000229 0.000001368 0.000000614 5 7 -0.000000676 -0.000001720 0.000003154 6 7 0.000000259 0.000000157 -0.000001357 7 7 -0.000000804 -0.000000147 0.000003690 8 7 -0.000000817 -0.000002338 0.000005142 9 7 -0.000000401 0.000004832 0.000000369 10 6 0.000000067 -0.000000318 0.000000001 11 6 0.000000433 -0.000000624 -0.000001839 12 6 -0.000000104 -0.000001884 0.000001354 13 6 0.000000066 -0.000000199 -0.000000068 14 6 0.000000606 0.000001012 -0.000003085 15 6 0.000000562 -0.000001044 -0.000001791 16 6 0.000000195 -0.000001749 -0.000000476 17 6 -0.000000149 0.000001408 0.000000082 18 6 0.000000254 -0.000000637 -0.000001444 19 6 0.000000268 -0.000001692 -0.000000725 20 6 -0.000000128 0.000001495 0.000000019 21 6 -0.000000711 -0.000002837 0.000003703 22 6 0.000000534 -0.000002546 -0.000001605 23 6 0.000000085 -0.000000063 -0.000000369 24 6 0.000000206 0.000000513 -0.000001019 25 6 -0.000001116 -0.000000457 0.000005208 26 6 0.000000224 -0.000000211 -0.000001017 27 6 0.000000004 0.000002352 -0.000000587 28 6 0.000000086 0.000000911 -0.000000718 29 6 -0.000000158 0.000003457 -0.000000180 30 6 -0.000000117 0.000002764 -0.000000352 31 6 -0.000000347 0.000003862 0.000000123 32 1 0.000000626 -0.000001810 -0.000002364 33 1 -0.000000234 -0.000001616 0.000001644 34 1 0.000000026 -0.000003169 0.000000797 35 1 0.000000413 0.000002203 -0.000002587 36 1 0.000000597 0.000001331 -0.000003188 37 1 0.000000910 0.000000730 -0.000004425 38 1 -0.000000519 0.000001446 0.000001903 39 1 -0.000000257 0.000002605 0.000000462 40 1 0.000000426 -0.000002914 -0.000001015 41 1 -0.000000232 0.000002760 0.000000244 42 1 -0.000000357 -0.000004181 0.000003015 43 1 0.000000605 -0.000003411 -0.000001671 44 1 -0.000001364 0.000000426 0.000006203 45 1 0.000000402 -0.000001623 -0.000001347 46 1 -0.000000078 0.000002873 -0.000000539 47 1 0.000000145 0.000000351 -0.000000710 48 1 -0.000000348 0.000004875 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000029 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 2.77D-11 DEPred=-4.83D-12 R=-5.74D+00 Trust test=-5.74D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.11308355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06433 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23646 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01608 D19 0.13198 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27492 0.00000 0.00000 0.00001 0.00001 -2.27491 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18638 0.00000 0.00000 0.00001 0.00001 -0.18637 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07003 0.00000 0.00000 0.00003 0.00003 -3.07000 D90 0.07126 0.00000 0.00000 0.00003 0.00003 0.07129 D91 0.07355 0.00000 0.00000 0.00003 0.00003 0.07359 D92 -3.06834 0.00000 0.00000 0.00003 0.00003 -3.06830 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.875016D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564442 2.599782 2 9 0 -3.557542 -0.955179 1.729974 3 9 0 -6.923256 -0.957182 -1.512635 4 8 0 -0.782794 0.323001 -1.210293 5 7 0 -2.190467 1.985944 0.815524 6 7 0 1.565186 -1.041343 0.233712 7 7 0 -1.982634 2.729242 -0.292342 8 7 0 -3.806279 3.454645 0.810982 9 7 0 8.666991 0.761068 -1.745550 10 6 0 -1.503975 -0.181576 -0.113334 11 6 0 -0.863021 -1.542987 0.272756 12 6 0 -1.380911 0.814007 1.059667 13 6 0 -2.968597 -0.394087 -0.487067 14 6 0 -0.774506 -2.470726 -0.935628 15 6 0 0.493434 -1.360969 0.887051 16 6 0 -3.929607 -0.773097 0.443012 17 6 0 -3.407208 -0.213358 -1.795957 18 6 0 2.658347 -0.932587 1.061964 19 6 0 -5.260548 -0.969028 0.133880 20 6 0 -4.733951 -0.399462 -2.159451 21 6 0 -3.286261 2.421637 1.449532 22 6 0 2.399021 -1.179770 2.382816 23 6 0 -5.637145 -0.774504 -1.182853 24 6 0 3.955748 -0.572924 0.480575 25 6 0 -2.976673 3.597025 -0.247171 26 6 0 5.120967 -0.528758 1.253746 27 6 0 4.036967 -0.265397 -0.881502 28 6 0 6.333026 -0.185335 0.687626 29 6 0 5.244329 0.078648 -1.459319 30 6 0 6.401065 0.120860 -0.675766 31 6 0 7.651078 0.474217 -1.265730 32 1 0 -1.516356 -1.984670 1.025803 33 1 0 -0.338580 1.115784 1.145164 34 1 0 -1.705193 0.377048 1.998911 35 1 0 -0.101486 -2.047703 -1.677012 36 1 0 -1.756173 -2.607098 -1.386148 37 1 0 -0.393839 -3.444399 -0.632681 38 1 0 -1.026780 1.259124 -1.300743 39 1 0 -2.679453 0.074499 -2.539661 40 1 0 -5.971760 -1.258694 0.891683 41 1 0 -5.066921 -0.258387 -3.176677 42 1 0 -3.653695 1.968004 2.354731 43 1 0 3.073733 -1.158496 3.221085 44 1 0 -3.098679 4.356351 -1.001225 45 1 0 5.086051 -0.768930 2.306767 46 1 0 3.137208 -0.299634 -1.477132 47 1 0 7.227852 -0.154880 1.291973 48 1 0 5.298175 0.315312 -2.512059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518682 4.240063 6.279773 0.000000 5 N 4.941236 3.369765 6.040001 2.975039 0.000000 6 N 2.557699 5.337468 8.666629 3.075646 4.858796 7 N 5.852300 4.488325 6.283994 2.841170 1.350205 8 N 7.008618 4.511426 5.880388 4.799396 2.183564 9 N 9.328493 12.824351 15.686377 9.475065 11.222469 10 C 3.786673 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119206 6.344859 2.384907 3.809208 12 C 3.543408 2.883930 6.361716 2.398239 1.445138 13 C 4.970097 2.361557 4.124099 2.411432 2.822548 14 C 3.954058 4.140967 6.358528 2.807209 4.993334 15 C 1.743271 4.157595 7.805692 2.977141 4.290719 16 C 5.210164 1.351983 3.580555 3.719849 3.282633 17 C 6.197013 3.606257 3.605016 2.741939 3.624530 18 C 2.533473 6.251721 9.921506 4.310581 5.664764 19 C 6.520914 2.334081 2.340032 4.850404 4.315309 20 C 7.351537 4.101266 2.349995 4.127286 4.583661 21 C 5.785909 3.399284 5.780881 4.212634 1.338865 22 C 1.710317 5.996440 10.105886 5.029186 5.791507 23 C 7.462299 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626050 11.066764 5.110332 6.666029 25 C 6.972048 4.996906 6.157736 4.057085 2.083992 26 C 4.692397 8.702020 12.365263 6.453788 7.744213 27 C 4.963130 8.060532 11.000154 4.866664 6.835888 28 C 6.063433 9.975093 13.459789 7.382101 8.796633 29 C 6.277311 9.418775 12.211712 6.037213 8.005553 30 C 6.748423 10.301422 13.394031 7.206554 8.917226 31 C 8.171207 11.689763 14.646537 8.435410 10.172165 32 H 2.788452 2.392101 6.060855 3.295996 4.032917 33 H 3.236877 3.872029 7.397232 2.524680 2.072517 34 H 3.184689 2.297467 6.429565 3.339570 2.055345 35 H 4.386792 4.974483 6.910340 2.510427 5.181398 36 H 4.820704 3.960300 5.425584 3.092551 5.111947 37 H 3.909463 4.667694 7.042290 3.831217 5.900321 38 H 5.131460 4.526935 6.302804 0.971615 2.522106 39 H 6.390507 4.478958 4.486537 2.329439 3.892300 40 H 6.938941 2.573578 2.603267 5.817682 4.983137 41 H 8.298888 5.180634 2.589078 4.749570 5.408205 42 H 5.648165 2.990747 5.848356 4.863898 2.123798 43 H 2.442510 6.799894 11.062930 6.058445 6.586807 44 H 7.925278 5.990188 6.566777 4.655635 3.121579 45 H 4.421379 8.664818 12.603441 6.928591 7.922174 46 H 4.892387 7.452177 10.081992 3.978103 6.234121 47 H 6.760358 10.823910 14.448645 8.405959 9.670308 48 H 7.097904 9.901147 12.328076 6.218749 8.363228 6 7 8 9 10 6 N 0.000000 7 N 5.203948 0.000000 8 N 7.028498 2.251491 0.000000 9 N 7.589585 10.927033 13.014364 0.000000 10 C 3.206149 2.955338 4.401938 10.344142 0.000000 11 C 2.479790 4.452506 5.824841 10.010163 1.553489 12 C 3.578270 2.420356 3.594054 10.432276 1.543457 13 C 4.636125 3.281041 4.147214 11.760318 1.526419 14 C 2.980713 5.377087 6.881302 10.012109 2.539390 15 C 1.295247 4.924603 6.456273 8.845375 2.526140 16 C 5.505316 4.074043 4.245517 12.877024 2.557949 17 C 5.434134 3.598495 4.517702 12.113560 2.540576 18 C 1.375802 6.064804 7.816788 6.845028 4.389792 19 C 6.826847 4.960200 4.705555 14.159867 3.846171 20 C 6.768926 4.565592 4.953604 13.457466 3.829727 21 C 6.083337 2.197314 1.321087 12.483841 3.520768 22 C 2.309349 6.452577 7.902798 7.752271 4.739255 23 C 7.345164 5.140496 5.021270 14.397323 4.310281 24 C 2.448498 6.838573 8.750973 5.378753 5.505857 25 C 6.509546 1.320303 1.352110 12.077364 4.057656 26 C 3.734540 7.966562 9.785666 4.820136 6.773426 27 C 2.820550 6.749117 8.844191 4.820511 5.594565 28 C 4.865294 8.865963 10.773587 3.501916 7.877826 29 C 4.202003 7.785659 9.922959 3.501749 6.886146 30 C 5.056046 8.788464 10.840407 2.586257 7.930792 31 C 6.448514 9.941882 12.019430 1.159565 9.250572 32 H 3.318611 4.916899 5.905594 10.905047 2.132823 33 H 3.017991 2.715251 4.196056 9.464796 2.150606 34 H 3.977830 3.295395 3.911182 11.034068 2.194111 35 H 2.727897 5.317446 7.084591 9.207610 2.809715 36 H 4.013347 5.451992 6.765725 10.959747 2.750785 37 H 3.219176 6.383882 7.831073 10.051024 3.485418 38 H 3.790117 2.022814 4.123749 9.716744 1.926985 39 H 5.191692 3.547346 4.891005 11.394902 2.708207 40 H 7.568733 5.763565 5.187619 15.010912 4.704396 41 H 7.498575 5.172827 5.592606 13.845858 4.699421 42 H 6.386831 3.221634 2.148615 13.041024 3.915779 43 H 3.348707 7.281863 8.626948 7.722482 5.747011 44 H 7.239600 2.096557 2.144263 12.325221 4.891238 45 H 4.094906 8.304149 9.957383 5.620080 7.044879 46 H 2.438929 6.065526 8.218399 5.636988 4.838850 47 H 5.828509 9.780657 11.619469 3.483766 8.844230 48 H 4.828559 7.985261 10.187693 3.483555 7.229802 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054124 0.000000 15 C 1.500153 2.876367 3.848210 2.482216 0.000000 16 C 3.166333 3.065128 1.390048 3.838913 4.483978 17 C 3.538414 3.649102 1.392205 3.573093 4.871402 18 C 3.659982 4.400705 5.861056 4.259193 2.213809 19 C 4.436999 4.368967 2.443189 4.850105 5.816287 20 C 4.712470 4.803967 2.431742 4.633042 6.126273 21 C 4.793239 2.523257 3.432147 5.994424 5.376857 22 C 3.901948 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155924 6.497111 24 C 4.919832 5.544263 6.993916 5.289857 3.574053 25 C 5.581897 3.464025 3.998324 6.491619 6.157095 26 C 6.148099 6.641920 8.275845 6.581885 4.716047 27 C 5.193692 5.855481 7.017840 5.293079 4.109098 28 C 7.334742 7.787293 9.377829 7.640352 5.960094 29 C 6.552061 7.125998 8.283774 6.557433 5.490806 30 C 7.512325 8.003208 9.385699 7.633654 6.287950 31 C 8.884026 9.332725 10.683527 8.931524 7.696378 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625486 34 H 2.715768 1.085482 2.893255 4.193747 3.015111 35 H 2.153199 4.161217 3.517206 1.086993 2.720285 36 H 2.163796 4.222178 2.678756 1.088685 3.432347 37 H 2.157618 4.687470 3.994369 1.088450 2.727181 38 H 3.217847 2.427977 2.676907 3.756159 3.736627 39 H 3.718249 3.897210 2.125164 3.560887 4.885708 40 H 5.153941 5.039862 3.415770 5.640881 6.466005 41 H 5.587626 5.716931 3.413998 5.323680 6.974749 42 H 4.944647 2.859099 3.758278 6.230451 5.516777 43 H 4.933408 5.329761 7.130531 5.814565 3.485205 44 H 6.436099 4.443670 4.779952 7.212147 7.011178 45 H 6.334652 6.773666 8.533661 6.910525 4.843370 46 H 4.539809 5.299901 6.186276 4.506482 3.702072 47 H 8.272113 8.666228 10.353249 8.623403 6.853538 48 H 7.012047 7.590528 8.540689 6.864735 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618887 6.743586 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410763 4.182228 6.836621 4.138280 4.804078 22 C 6.631724 7.218614 1.368576 7.985683 8.492371 23 C 2.357779 2.379790 8.595311 1.383275 1.382085 24 C 7.887984 7.715244 1.466499 9.231316 9.083539 25 C 4.525748 4.135591 7.347426 5.119582 4.766209 26 C 9.090098 9.062556 2.502870 10.451019 10.430054 27 C 8.091872 7.500312 2.474429 9.379227 8.864544 28 C 10.282360 10.051922 3.768525 11.633219 11.429334 29 C 9.407732 8.663006 3.750569 10.676532 10.014232 30 C 10.429459 9.877689 4.258802 11.740384 11.245472 31 C 11.772334 11.092320 5.685474 13.067209 12.447931 32 H 2.762487 3.830822 4.305384 3.980707 4.797045 33 H 4.117811 4.453458 3.631022 5.440120 5.704011 34 H 2.948164 4.200768 4.651182 4.234479 5.202722 35 H 4.557809 3.782428 4.045016 5.573041 4.940564 36 H 3.381301 2.936639 5.318385 4.156249 3.786662 37 H 4.560112 4.568723 4.300798 5.513613 5.517176 38 H 3.949304 2.842513 4.895522 4.994757 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637945 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353272 4.695456 7.065872 4.017500 5.210536 43 H 7.544070 8.250248 2.210291 8.889712 9.512425 44 H 5.393282 4.648551 8.085355 5.858481 5.160751 45 H 9.206285 9.448621 2.733142 10.574194 10.794260 46 H 7.338324 6.552746 2.660253 8.577049 7.901308 47 H 11.206775 11.074440 4.640916 12.568378 12.452183 48 H 9.750335 8.750770 4.615147 10.960710 10.063736 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761452 8.801034 0.000000 24 C 7.896389 2.531834 9.738132 0.000000 25 C 2.087147 7.657199 5.202295 8.122595 0.000000 26 C 8.912051 3.017881 11.033330 1.399100 9.211222 27 C 8.141471 3.764933 9.692185 1.398722 8.031926 28 C 9.995374 4.397609 12.129749 2.417550 10.092106 29 C 9.312463 4.943824 10.918369 2.418300 9.024032 30 C 10.181098 5.202203 12.082108 2.792497 10.010465 31 C 11.436366 6.605427 13.347023 4.219188 11.123780 32 H 4.767353 4.221319 4.829447 5.677519 5.908325 33 H 3.238320 3.780980 6.088320 4.662045 3.880037 34 H 2.642336 4.406318 5.187479 5.937511 4.126717 35 H 6.316096 4.846447 5.701644 4.826106 6.494159 36 H 5.972472 5.788609 4.296705 6.344175 6.424798 37 H 6.863825 4.692743 5.909592 5.329504 7.510080 38 H 3.744423 5.590432 5.040338 5.599560 3.221472 39 H 4.668077 7.182957 3.362987 7.318939 4.213317 40 H 4.589983 8.502922 2.156410 9.959654 5.817692 41 H 5.635165 9.353994 2.137022 9.740789 5.274025 42 H 1.077115 6.822363 4.895909 8.238470 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441042 44 H 3.128021 8.504415 5.727344 8.732606 1.077061 45 H 9.000565 2.719320 11.276720 2.156613 9.517966 46 H 7.565159 4.027252 8.792120 2.139464 7.353659 47 H 10.826349 5.055486 13.115519 3.397027 10.980805 48 H 9.686246 5.882191 11.069585 3.398077 9.185449 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060073 7.492662 8.367447 33 H 5.702891 5.016020 6.812678 6.247228 7.051842 34 H 6.926197 6.456153 8.163866 7.768156 8.539962 35 H 6.178232 4.575615 7.103723 5.757299 6.927361 36 H 7.653992 6.268868 8.694862 7.498374 8.630581 37 H 6.517105 5.458939 7.590483 6.699562 7.673569 38 H 6.893238 5.304853 7.759305 6.383218 7.540499 39 H 8.694849 6.926422 9.576412 7.997091 9.269955 40 H 11.122612 10.213004 12.353198 11.537606 12.547784 41 H 11.112822 9.388752 12.037316 10.458719 11.743641 42 H 9.189161 8.637567 10.351363 9.863644 10.662742 43 H 2.908292 4.307745 4.241279 5.305487 5.281415 44 H 9.824040 8.502490 10.603593 9.386926 10.406270 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370104 3.318768 0.000000 34 H 9.909950 2.561310 1.772638 0.000000 35 H 8.162811 3.051400 4.246003 4.686544 0.000000 36 H 9.899766 2.502486 4.719848 4.512909 1.770738 37 H 8.970897 2.478189 4.894799 4.821657 1.768292 38 H 8.713353 4.021779 2.544922 3.482243 3.454396 39 H 10.416455 4.278494 4.487973 4.651812 3.448741 40 H 13.901047 4.516154 6.118425 4.701617 6.456070 41 H 12.881612 5.766056 6.551631 6.204168 5.486911 42 H 11.963988 4.685925 3.630333 2.540553 6.708132 43 H 6.614329 5.154682 4.596268 5.166211 5.904580 44 H 11.432331 6.842597 4.767222 5.174695 7.102940 45 H 4.570285 6.834521 5.859018 6.894130 6.664555 46 H 4.584599 5.546143 4.578313 5.999135 3.685762 47 H 2.667719 8.937570 7.673788 8.976747 8.131226 48 H 2.667346 8.015250 6.766760 8.330655 5.952939 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935350 4.792708 0.000000 39 H 3.061699 4.609039 2.381089 0.000000 40 H 4.977738 6.181762 5.966487 4.938706 0.000000 41 H 4.436608 6.201636 4.705817 2.493313 4.286128 42 H 6.206957 6.988948 4.556938 5.337564 4.233854 43 H 6.830303 5.665768 6.565518 8.234417 9.341151 44 H 7.102119 8.264604 3.738354 4.569112 6.585319 45 H 7.989525 6.769615 7.381994 9.192512 11.158742 46 H 5.410901 4.803222 4.449678 5.924736 9.460676 47 H 9.690118 8.521467 8.767013 10.624910 13.251731 48 H 7.718288 7.075769 6.508696 7.981309 11.877474 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392873 7.468859 0.000000 44 H 5.468305 4.156283 9.291938 0.000000 45 H 11.550396 9.158399 2.244363 10.207895 0.000000 46 H 8.378419 8.120451 4.776496 7.796857 4.282069 47 H 13.082086 11.137511 4.688861 11.499878 2.448300 48 H 10.402215 10.322452 6.323701 9.440327 4.943850 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4069700495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3671538488 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2883 1146. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000716 -0.000003311 -0.000002046 2 9 0.000000408 -0.000003342 -0.000000814 3 9 0.000000087 0.000000004 -0.000000524 4 8 -0.000000232 0.000001380 0.000000657 5 7 -0.000000367 -0.000001790 0.000002855 6 7 0.000000312 0.000000093 -0.000001420 7 7 -0.000000840 -0.000000225 0.000004204 8 7 -0.000001108 -0.000002032 0.000005007 9 7 -0.000000378 0.000004821 0.000000360 10 6 -0.000000052 -0.000000260 0.000000050 11 6 0.000000432 -0.000000603 -0.000001852 12 6 -0.000000242 -0.000001740 0.000001311 13 6 0.000000001 -0.000000239 -0.000000194 14 6 0.000000601 0.000001015 -0.000003104 15 6 0.000000327 -0.000001019 -0.000001701 16 6 0.000000285 -0.000001714 -0.000000624 17 6 -0.000000098 0.000001397 0.000000233 18 6 0.000000414 -0.000000669 -0.000001248 19 6 0.000000281 -0.000001717 -0.000000645 20 6 -0.000000071 0.000001516 0.000000024 21 6 -0.000000470 -0.000002908 0.000003536 22 6 0.000000522 -0.000002425 -0.000001695 23 6 0.000000081 -0.000000060 -0.000000422 24 6 0.000000155 0.000000473 -0.000000939 25 6 -0.000001108 -0.000000620 0.000005195 26 6 0.000000270 -0.000000174 -0.000001035 27 6 -0.000000060 0.000002321 -0.000000605 28 6 0.000000093 0.000000916 -0.000000669 29 6 -0.000000168 0.000003451 -0.000000270 30 6 -0.000000082 0.000002737 -0.000000243 31 6 -0.000000319 0.000003895 0.000000091 32 1 0.000000655 -0.000001808 -0.000002394 33 1 -0.000000267 -0.000001643 0.000001653 34 1 0.000000060 -0.000003150 0.000000766 35 1 0.000000415 0.000002192 -0.000002587 36 1 0.000000612 0.000001337 -0.000003180 37 1 0.000000911 0.000000718 -0.000004421 38 1 -0.000000497 0.000001422 0.000001897 39 1 -0.000000303 0.000002600 0.000000485 40 1 0.000000397 -0.000002928 -0.000001009 41 1 -0.000000245 0.000002765 0.000000232 42 1 -0.000000413 -0.000004217 0.000003157 43 1 0.000000579 -0.000003400 -0.000001701 44 1 -0.000001385 0.000000442 0.000006215 45 1 0.000000399 -0.000001596 -0.000001351 46 1 -0.000000070 0.000002862 -0.000000560 47 1 0.000000106 0.000000371 -0.000000730 48 1 -0.000000346 0.000004862 0.000000054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000033 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= 4.37D-11 DEPred=-5.88D-12 R=-7.43D+00 Trust test=-7.43D+00 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-1.82572778D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00001 -0.00001 -1.01144 D11 1.06433 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00001 -0.00001 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00001 -0.00001 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00001 -0.00001 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27491 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18637 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07000 -0.00000 0.00000 -0.00004 -0.00004 -3.07004 D90 0.07129 -0.00000 0.00000 -0.00004 -0.00004 0.07125 D91 0.07359 -0.00000 0.00000 -0.00004 -0.00004 0.07354 D92 -3.06830 -0.00000 0.00000 -0.00004 -0.00004 -3.06835 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.054183D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564426 2.599779 2 9 0 -3.557544 -0.955203 1.729967 3 9 0 -6.923252 -0.957185 -1.512648 4 8 0 -0.782796 0.323020 -1.210281 5 7 0 -2.190480 1.985942 0.815543 6 7 0 1.565190 -1.041341 0.233707 7 7 0 -1.982640 2.729253 -0.292313 8 7 0 -3.806304 3.454631 0.810996 9 7 0 8.667007 0.761028 -1.745558 10 6 0 -1.503978 -0.181568 -0.113328 11 6 0 -0.863018 -1.542980 0.272751 12 6 0 -1.380921 0.814006 1.059681 13 6 0 -2.968598 -0.394083 -0.487067 14 6 0 -0.774501 -2.470710 -0.935639 15 6 0 0.493437 -1.360962 0.887047 16 6 0 -3.929607 -0.773108 0.443006 17 6 0 -3.407207 -0.213339 -1.795955 18 6 0 2.658350 -0.932580 1.061959 19 6 0 -5.260547 -0.969042 0.133870 20 6 0 -4.733949 -0.399445 -2.159453 21 6 0 -3.286285 2.421621 1.449543 22 6 0 2.399023 -1.179755 2.382813 23 6 0 -5.637143 -0.774504 -1.182861 24 6 0 3.955753 -0.572924 0.480569 25 6 0 -2.976688 3.597026 -0.247146 26 6 0 5.120963 -0.528708 1.253753 27 6 0 4.036985 -0.265456 -0.881520 28 6 0 6.333024 -0.185295 0.687632 29 6 0 5.244349 0.078578 -1.459337 30 6 0 6.401076 0.120839 -0.675773 31 6 0 7.651091 0.474186 -1.265738 32 1 0 -1.516351 -1.984671 1.025796 33 1 0 -0.338592 1.115787 1.145185 34 1 0 -1.705205 0.377039 1.998920 35 1 0 -0.101483 -2.047680 -1.677020 36 1 0 -1.756168 -2.607082 -1.386159 37 1 0 -0.393831 -3.444384 -0.632699 38 1 0 -1.026781 1.259144 -1.300723 39 1 0 -2.679453 0.074531 -2.539654 40 1 0 -5.971759 -1.258722 0.891667 41 1 0 -5.066919 -0.258358 -3.176678 42 1 0 -3.653725 1.967977 2.354734 43 1 0 3.073734 -1.158479 3.221082 44 1 0 -3.098691 4.356358 -1.001195 45 1 0 5.086037 -0.768830 2.306785 46 1 0 3.137234 -0.299730 -1.477159 47 1 0 7.227842 -0.154801 1.291988 48 1 0 5.298205 0.315195 -2.512088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433320 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941224 3.369774 6.040001 2.975037 0.000000 6 N 2.557699 5.337472 8.666631 3.075650 4.858810 7 N 5.852284 4.488335 6.284003 2.841170 1.350205 8 N 7.008610 4.511433 5.880375 4.799390 2.183564 9 N 9.328493 12.824366 15.686385 9.475080 11.222507 10 C 3.786666 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119203 6.344859 2.384906 3.809208 12 C 3.543396 2.883933 6.361716 2.398238 1.445137 13 C 4.970094 2.361557 4.124099 2.411433 2.822549 14 C 3.954063 4.140959 6.358525 2.807210 4.993334 15 C 1.743272 4.157596 7.805694 2.977138 4.290721 16 C 5.210163 1.351983 3.580555 3.719849 3.282638 17 C 6.197011 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251727 9.921508 4.310579 5.664772 19 C 6.520914 2.334081 2.340032 4.850404 4.315313 20 C 7.351537 4.101266 2.349995 4.127287 4.583658 21 C 5.785902 3.399289 5.780869 4.212629 1.338865 22 C 1.710317 5.996442 10.105888 5.029178 5.791503 23 C 7.462300 3.583567 1.340227 4.976947 4.846976 24 C 3.971408 7.626058 11.066767 5.110336 6.666047 25 C 6.972034 4.996915 6.157736 4.057081 2.083992 26 C 4.692397 8.702020 12.365261 6.453779 7.744203 27 C 4.963132 8.060551 11.000164 4.866691 6.835944 28 C 6.063433 9.975097 13.459789 7.382097 8.796633 29 C 6.277312 9.418794 12.211723 6.037239 8.005611 30 C 6.748423 10.301435 13.394037 7.206566 8.917256 31 C 8.171208 11.689777 14.646544 8.435424 10.172200 32 H 2.788453 2.392096 6.060858 3.295995 4.032918 33 H 3.236860 3.872031 7.397232 2.524681 2.072516 34 H 3.184683 2.297469 6.429563 3.339570 2.055345 35 H 4.386796 4.974477 6.910335 2.510429 5.181398 36 H 4.820708 3.960290 5.425580 3.092553 5.111946 37 H 3.909474 4.667685 7.042287 3.831218 5.900321 38 H 5.131446 4.526938 6.302808 0.971615 2.522104 39 H 6.390504 4.478958 4.486537 2.329439 3.892292 40 H 6.938942 2.573578 2.603267 5.817683 4.983143 41 H 8.298888 5.180633 2.589078 4.749571 5.408199 42 H 5.648163 2.990748 5.848336 4.863892 2.123798 43 H 2.442509 6.799896 11.062931 6.058436 6.586801 44 H 7.925264 5.990198 6.566780 4.655631 3.121579 45 H 4.421377 8.664811 12.603435 6.928570 7.922138 46 H 4.892390 7.452204 10.082008 3.978150 6.234205 47 H 6.760357 10.823909 14.448642 8.405949 9.670292 48 H 7.097906 9.901173 12.328092 6.218789 8.363308 6 7 8 9 10 6 N 0.000000 7 N 5.203958 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589587 10.927068 13.014413 0.000000 10 C 3.206156 2.955339 4.401934 10.344157 0.000000 11 C 2.479790 4.452507 5.824839 10.010165 1.553489 12 C 3.578284 2.420356 3.594054 10.432307 1.543457 13 C 4.636129 3.281047 4.147205 11.760331 1.526419 14 C 2.980708 5.377089 6.881295 10.012101 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505320 4.074053 4.245515 12.877036 2.557949 17 C 5.434137 3.598496 4.517684 12.113570 2.540576 18 C 1.375802 6.064805 7.816799 6.845028 4.389794 19 C 6.826850 4.960211 4.705551 14.159878 3.846171 20 C 6.768929 4.565596 4.953584 13.457475 3.829727 21 C 6.083352 2.197314 1.321087 12.483886 3.520764 22 C 2.309349 6.452566 7.902798 7.752271 4.739252 23 C 7.345166 5.140504 5.021257 14.397332 4.310282 24 C 2.448499 6.838584 8.750994 5.378753 5.505864 25 C 6.509556 1.320303 1.352110 12.077407 4.057654 26 C 3.734542 7.966543 9.785658 4.820136 6.773423 27 C 2.820550 6.749173 8.844254 4.820511 5.594589 28 C 4.865296 8.865955 10.773590 3.501916 7.877827 29 C 4.202004 7.785718 9.923027 3.501749 6.886170 30 C 5.056047 8.788490 10.840445 2.586257 7.930805 31 C 6.448515 9.941914 12.019474 1.159565 9.250586 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018008 2.715248 4.196058 9.464832 2.150606 34 H 3.977846 3.295395 3.911183 11.034099 2.194111 35 H 2.727892 5.317448 7.084585 9.207603 2.809715 36 H 4.013344 5.451995 6.765715 10.959740 2.750784 37 H 3.219167 6.383883 7.831068 10.051006 3.485418 38 H 3.790122 2.022814 4.123743 9.716765 1.926986 39 H 5.191695 3.547342 4.890984 11.394912 2.708208 40 H 7.568736 5.763577 5.187620 15.010923 4.704396 41 H 7.498577 5.172828 5.592582 13.845864 4.699421 42 H 6.386847 3.221634 2.148615 13.041071 3.915774 43 H 3.348707 7.281849 8.626947 7.722482 5.747007 44 H 7.239608 2.096557 2.144263 12.325263 4.891236 45 H 4.094909 8.304101 9.957345 5.620079 7.044865 46 H 2.438929 6.065617 8.218491 5.636988 4.838889 47 H 5.828511 9.780631 11.619454 3.483766 8.844224 48 H 4.828559 7.985348 10.187788 3.483556 7.229835 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876371 3.848211 2.482216 0.000000 16 C 3.166332 3.065130 1.390048 3.838907 4.483979 17 C 3.538416 3.649099 1.392205 3.573095 4.871403 18 C 3.659983 4.400714 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376861 22 C 3.901949 4.473672 6.137169 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919832 5.544280 6.993921 5.289853 3.574053 25 C 5.581895 3.464024 3.998322 6.491616 6.157094 26 C 6.148100 6.641915 8.275842 6.581892 4.716048 27 C 5.193693 5.855528 7.017858 5.293059 4.109099 28 C 7.334743 7.787296 9.377829 7.640357 5.960095 29 C 6.552062 7.126045 8.283793 6.557415 5.490807 30 C 7.512327 8.003235 9.385710 7.633647 6.287952 31 C 8.884028 9.332754 10.683539 8.931516 7.696379 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015118 35 H 2.153199 4.161219 3.517203 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756161 3.736623 39 H 3.718253 3.897207 2.125164 3.560893 4.885709 40 H 5.153939 5.039863 3.415770 5.640873 6.466006 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944645 2.859099 3.758265 6.230444 5.516783 43 H 4.933408 5.329757 7.130529 5.814568 3.485205 44 H 6.436098 4.443669 4.779952 7.212143 7.011176 45 H 6.334655 6.773639 8.533650 6.910544 4.843372 46 H 4.539810 5.299971 6.186305 4.506448 3.702073 47 H 8.272116 8.666219 10.353244 8.623413 6.853539 48 H 7.012048 7.590591 8.540715 6.864708 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743587 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410759 4.182211 6.836634 4.138273 4.804061 22 C 6.631724 7.218613 1.368576 7.985684 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715248 1.466499 9.231321 9.083542 25 C 4.525753 4.135582 7.347431 5.119587 4.766201 26 C 9.090096 9.062552 2.502870 10.451018 10.430051 27 C 8.091889 7.500327 2.474429 9.379241 8.864556 28 C 10.282362 10.051920 3.768526 11.633220 11.429333 29 C 9.407750 8.663023 3.750569 10.676547 10.014245 30 C 10.429469 9.877697 4.258803 11.740392 11.245478 31 C 11.772345 11.092330 5.685475 13.067218 12.447938 32 H 2.762487 3.830827 4.305385 3.980708 4.797050 33 H 4.117811 4.453457 3.631032 5.440121 5.704010 34 H 2.948164 4.200766 4.651195 4.234478 5.202719 35 H 4.557804 3.782428 4.045014 5.573035 4.940562 36 H 3.381292 2.936642 5.318384 4.156240 3.786664 37 H 4.560106 4.568725 4.300795 5.513607 5.517178 38 H 3.949308 2.842514 4.895520 4.994761 4.151076 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353262 4.695437 7.065889 4.017487 5.210515 43 H 7.544071 8.250245 2.210291 8.889713 9.512424 44 H 5.393289 4.648543 8.085356 5.858488 5.160746 45 H 9.206277 9.448611 2.733142 10.574187 10.794251 46 H 7.338349 6.552771 2.660254 8.577069 7.901329 47 H 11.206772 11.074434 4.640916 12.568376 12.452178 48 H 9.750359 8.750794 4.615148 10.960730 10.063755 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761439 8.801035 0.000000 24 C 7.896412 2.531834 9.738136 0.000000 25 C 2.087146 7.657191 5.202294 8.122610 0.000000 26 C 8.912047 3.017879 11.033328 1.399100 9.211206 27 C 8.141530 3.764935 9.692197 1.398722 8.031986 28 C 9.995380 4.397608 12.129749 2.417551 10.092101 29 C 9.312526 4.943825 10.918382 2.418300 9.024097 30 C 10.181136 5.202204 12.082114 2.792497 10.010497 31 C 11.436408 6.605427 13.347031 4.219188 11.123819 32 H 4.767351 4.221319 4.829451 5.677519 5.908325 33 H 3.238322 3.780974 6.088320 4.662065 3.880037 34 H 2.642337 4.406321 5.187477 5.937530 4.126717 35 H 6.316091 4.846449 5.701640 4.826102 6.494155 36 H 5.972463 5.788611 4.296701 6.344171 6.424794 37 H 6.863820 4.692748 5.909590 5.329496 7.510077 38 H 3.744418 5.590420 5.040342 5.599565 3.221467 39 H 4.668059 7.182954 3.362987 7.318942 4.213303 40 H 4.589981 8.502925 2.156410 9.959659 5.817701 41 H 5.635145 9.353993 2.137023 9.740791 5.274013 42 H 1.077115 6.822372 4.895889 8.238496 3.143558 43 H 7.510346 1.076282 9.768394 2.937898 8.441033 44 H 3.128021 8.504405 5.727346 8.732618 1.077061 45 H 9.000534 2.719317 11.276713 2.156614 9.517919 46 H 7.565245 4.027255 8.792139 2.139464 7.353753 47 H 10.826339 5.055484 13.115515 3.397027 10.980781 48 H 9.686331 5.882192 11.069603 3.398077 9.185544 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060075 7.492660 8.367447 33 H 5.702884 5.016078 6.812681 6.247285 7.051874 34 H 6.926198 6.456197 8.163873 7.768200 8.539989 35 H 6.178240 4.575594 7.103728 5.757281 6.927355 36 H 7.653999 6.268851 8.694866 7.498358 8.630575 37 H 6.517117 5.458903 7.590488 6.699528 7.673554 38 H 6.893223 5.304891 7.759298 6.383257 7.540515 39 H 8.694844 6.926438 9.576410 7.997108 9.269962 40 H 11.122612 10.213018 12.353201 11.537620 12.547793 41 H 11.112818 9.388763 12.037314 10.458730 11.743646 42 H 9.189164 8.637626 10.351375 9.863706 10.662781 43 H 2.908289 4.307748 4.241277 5.305489 5.281415 44 H 9.824019 8.502550 10.603584 9.386991 10.406300 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370139 3.318766 0.000000 34 H 9.909980 2.561310 1.772637 0.000000 35 H 8.162804 3.051400 4.246008 4.686547 0.000000 36 H 9.899759 2.502486 4.719849 4.512907 1.770738 37 H 8.970880 2.478189 4.894801 4.821658 1.768292 38 H 8.713372 4.021779 2.544921 3.482242 3.454397 39 H 10.416464 4.278499 4.487971 4.651809 3.448745 40 H 13.901057 4.516154 6.118426 4.701617 6.456063 41 H 12.881618 5.766062 6.551629 6.204164 5.486911 42 H 11.964033 4.685922 3.630337 2.540555 6.708127 43 H 6.614329 5.154683 4.596259 5.166213 5.904582 44 H 11.432368 6.842597 4.767221 5.174695 7.102935 45 H 4.570285 6.834525 5.858984 6.894111 6.664572 46 H 4.584599 5.546140 4.578399 5.999196 3.685724 47 H 2.667719 8.937572 7.673777 8.976744 8.131236 48 H 2.667347 8.015247 6.766836 8.330712 5.952911 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061708 4.609046 2.381089 0.000000 40 H 4.977728 6.181754 5.966492 4.938706 0.000000 41 H 4.436612 6.201640 4.705819 2.493313 4.286128 42 H 6.206945 6.988942 4.556933 5.337545 4.233844 43 H 6.830305 5.665774 6.565504 8.234413 9.341154 44 H 7.102116 8.264601 3.738350 4.569098 6.585330 45 H 7.989541 6.769646 7.381960 9.192500 11.158736 46 H 5.410872 4.803163 4.449747 5.924763 9.460695 47 H 9.690128 8.521483 8.766994 10.624903 13.251730 48 H 7.718264 7.075720 6.508755 7.981335 11.877493 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392871 7.468868 0.000000 44 H 5.468295 4.156282 9.291925 0.000000 45 H 11.550387 9.158376 2.244355 10.207842 0.000000 46 H 8.378437 8.120531 4.776500 7.796952 4.282069 47 H 13.082080 11.137508 4.688857 11.499848 2.448299 48 H 10.402232 10.322533 6.323703 9.440426 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900746 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064619183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666457137 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000599 -0.000003169 -0.000002010 2 9 0.000000391 -0.000003339 -0.000000833 3 9 0.000000119 0.000000009 -0.000000532 4 8 -0.000000240 0.000001401 0.000000609 5 7 -0.000000672 -0.000001610 0.000003010 6 7 0.000000277 0.000000194 -0.000001386 7 7 -0.000000911 -0.000000207 0.000003771 8 7 -0.000000854 -0.000002267 0.000005107 9 7 -0.000000442 0.000004825 0.000000388 10 6 0.000000064 -0.000000323 0.000000007 11 6 0.000000453 -0.000000616 -0.000001838 12 6 -0.000000110 -0.000001840 0.000001380 13 6 0.000000070 -0.000000197 -0.000000089 14 6 0.000000601 0.000001009 -0.000003073 15 6 0.000000536 -0.000001109 -0.000001739 16 6 0.000000236 -0.000001738 -0.000000485 17 6 -0.000000139 0.000001404 0.000000112 18 6 0.000000296 -0.000000626 -0.000001408 19 6 0.000000229 -0.000001700 -0.000000723 20 6 -0.000000126 0.000001493 0.000000012 21 6 -0.000000638 -0.000002977 0.000003792 22 6 0.000000523 -0.000002574 -0.000001631 23 6 0.000000110 -0.000000054 -0.000000376 24 6 0.000000184 0.000000518 -0.000001030 25 6 -0.000001000 -0.000000465 0.000005158 26 6 0.000000218 -0.000000213 -0.000001034 27 6 -0.000000010 0.000002344 -0.000000551 28 6 0.000000069 0.000000898 -0.000000684 29 6 -0.000000204 0.000003452 -0.000000206 30 6 -0.000000170 0.000002744 -0.000000289 31 6 -0.000000188 0.000003901 0.000000043 32 1 0.000000626 -0.000001814 -0.000002360 33 1 -0.000000242 -0.000001625 0.000001645 34 1 0.000000028 -0.000003181 0.000000806 35 1 0.000000415 0.000002208 -0.000002594 36 1 0.000000592 0.000001329 -0.000003192 37 1 0.000000912 0.000000725 -0.000004427 38 1 -0.000000512 0.000001425 0.000001900 39 1 -0.000000258 0.000002606 0.000000457 40 1 0.000000430 -0.000002915 -0.000001011 41 1 -0.000000233 0.000002759 0.000000251 42 1 -0.000000387 -0.000004192 0.000003028 43 1 0.000000607 -0.000003417 -0.000001679 44 1 -0.000001376 0.000000435 0.000006207 45 1 0.000000398 -0.000001620 -0.000001341 46 1 -0.000000084 0.000002871 -0.000000544 47 1 0.000000155 0.000000357 -0.000000713 48 1 -0.000000341 0.000004878 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000027 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -2.36D-11 DEPred=-1.05D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.23625645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07004 0.00000 0.00000 0.00003 0.00003 -3.07001 D90 0.07125 0.00000 0.00000 0.00003 0.00003 0.07128 D91 0.07354 0.00000 0.00000 0.00003 0.00003 0.07357 D92 -3.06835 0.00000 0.00000 0.00003 0.00003 -3.06832 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.888334D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564438 2.599781 2 9 0 -3.557542 -0.955186 1.729972 3 9 0 -6.923255 -0.957183 -1.512639 4 8 0 -0.782795 0.323006 -1.210290 5 7 0 -2.190470 1.985943 0.815529 6 7 0 1.565187 -1.041342 0.233711 7 7 0 -1.982636 2.729245 -0.292335 8 7 0 -3.806284 3.454643 0.810987 9 7 0 8.666995 0.761058 -1.745551 10 6 0 -1.503976 -0.181574 -0.113332 11 6 0 -0.863020 -1.542985 0.272754 12 6 0 -1.380914 0.814007 1.059670 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470722 -0.935632 15 6 0 0.493435 -1.360967 0.887050 16 6 0 -3.929607 -0.773100 0.443010 17 6 0 -3.407208 -0.213353 -1.795957 18 6 0 2.658348 -0.932585 1.061963 19 6 0 -5.260548 -0.969031 0.133878 20 6 0 -4.733950 -0.399458 -2.159452 21 6 0 -3.286266 2.421634 1.449536 22 6 0 2.399022 -1.179767 2.382815 23 6 0 -5.637144 -0.774504 -1.182855 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976677 3.597026 -0.247163 26 6 0 5.120965 -0.528743 1.253748 27 6 0 4.036972 -0.265414 -0.881507 28 6 0 6.333025 -0.185323 0.687628 29 6 0 5.244334 0.078628 -1.459324 30 6 0 6.401068 0.120854 -0.675768 31 6 0 7.651081 0.474209 -1.265732 32 1 0 -1.516355 -1.984670 1.025801 33 1 0 -0.338583 1.115785 1.145169 34 1 0 -1.705196 0.377045 1.998913 35 1 0 -0.101486 -2.047697 -1.677015 36 1 0 -1.756172 -2.607094 -1.386151 37 1 0 -0.393837 -3.444395 -0.632686 38 1 0 -1.026781 1.259129 -1.300738 39 1 0 -2.679453 0.074507 -2.539660 40 1 0 -5.971760 -1.258702 0.891679 41 1 0 -5.066921 -0.258379 -3.176677 42 1 0 -3.653701 1.967998 2.354733 43 1 0 3.073733 -1.158492 3.221084 44 1 0 -3.098682 4.356353 -1.001217 45 1 0 5.086047 -0.768901 2.306772 46 1 0 3.137216 -0.299662 -1.477139 47 1 0 7.227848 -0.154856 1.291978 48 1 0 5.298183 0.315278 -2.512067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518680 4.240063 6.279773 0.000000 5 N 4.941233 3.369767 6.040001 2.975038 0.000000 6 N 2.557699 5.337469 8.666629 3.075647 4.858799 7 N 5.852296 4.488327 6.283996 2.841170 1.350205 8 N 7.008616 4.511429 5.880387 4.799395 2.183564 9 N 9.328493 12.824355 15.686380 9.475069 11.222479 10 C 3.786671 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543405 2.883931 6.361716 2.398239 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822548 14 C 3.954059 4.140965 6.358527 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290720 16 C 5.210163 1.351983 3.580555 3.719849 3.282634 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251723 9.921506 4.310581 5.664766 19 C 6.520914 2.334081 2.340032 4.850404 4.315310 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785906 3.399286 5.780880 4.212634 1.338865 22 C 1.710317 5.996440 10.105887 5.029184 5.791506 23 C 7.462299 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626052 11.066764 5.110333 6.666034 25 C 6.972044 4.996909 6.157737 4.057085 2.083992 26 C 4.692397 8.702019 12.365262 6.453786 7.744209 27 C 4.963131 8.060537 11.000157 4.866672 6.835904 28 C 6.063433 9.975094 13.459789 7.382099 8.796632 29 C 6.277311 9.418780 12.211715 6.037220 8.005568 30 C 6.748423 10.301425 13.394032 7.206557 8.917233 31 C 8.171207 11.689767 14.646539 8.435413 10.172174 32 H 2.788452 2.392100 6.060856 3.295996 4.032917 33 H 3.236873 3.872029 7.397232 2.524681 2.072517 34 H 3.184687 2.297468 6.429565 3.339570 2.055345 35 H 4.386793 4.974481 6.910338 2.510428 5.181398 36 H 4.820705 3.960298 5.425583 3.092551 5.111947 37 H 3.909466 4.667692 7.042289 3.831217 5.900321 38 H 5.131456 4.526936 6.302805 0.971615 2.522106 39 H 6.390506 4.478958 4.486537 2.329439 3.892298 40 H 6.938941 2.573578 2.603267 5.817682 4.983139 41 H 8.298888 5.180634 2.589078 4.749571 5.408203 42 H 5.648164 2.990748 5.848353 4.863897 2.123798 43 H 2.442510 6.799894 11.062930 6.058443 6.586806 44 H 7.925275 5.990191 6.566778 4.655634 3.121579 45 H 4.421378 8.664816 12.603439 6.928585 7.922163 46 H 4.892388 7.452185 10.081997 3.978116 6.234144 47 H 6.760358 10.823909 14.448644 8.405956 9.670302 48 H 7.097904 9.901154 12.328081 6.218760 8.363250 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589586 10.927042 13.014376 0.000000 10 C 3.206151 2.955338 4.401938 10.344146 0.000000 11 C 2.479790 4.452506 5.824841 10.010163 1.553489 12 C 3.578273 2.420356 3.594054 10.432284 1.543457 13 C 4.636126 3.281042 4.147213 11.760321 1.526419 14 C 2.980712 5.377087 6.881301 10.012107 2.539390 15 C 1.295247 4.924603 6.456274 8.845375 2.526140 16 C 5.505317 4.074045 4.245518 12.877027 2.557949 17 C 5.434135 3.598494 4.517699 12.113562 2.540576 18 C 1.375802 6.064804 7.816790 6.845028 4.389792 19 C 6.826848 4.960202 4.705555 14.159870 3.846171 20 C 6.768927 4.565592 4.953601 13.457468 3.829727 21 C 6.083340 2.197314 1.321087 12.483852 3.520768 22 C 2.309349 6.452575 7.902797 7.752271 4.739254 23 C 7.345164 5.140497 5.021268 14.397326 4.310281 24 C 2.448498 6.838576 8.750978 5.378753 5.505858 25 C 6.509549 1.320303 1.352110 12.077375 4.057656 26 C 3.734541 7.966556 9.785662 4.820136 6.773425 27 C 2.820550 6.749132 8.844208 4.820511 5.594572 28 C 4.865295 8.865961 10.773586 3.501916 7.877826 29 C 4.202003 7.785675 9.922977 3.501749 6.886152 30 C 5.056046 8.788471 10.840416 2.586257 7.930796 31 C 6.448514 9.941891 12.019441 1.159565 9.250576 32 H 3.318610 4.916899 5.905594 10.905047 2.132823 33 H 3.017995 2.715250 4.196056 9.464805 2.150606 34 H 3.977834 3.295395 3.911182 11.034076 2.194111 35 H 2.727896 5.317446 7.084590 9.207609 2.809715 36 H 4.013347 5.451993 6.765724 10.959746 2.750785 37 H 3.219174 6.383882 7.831073 10.051019 3.485418 38 H 3.790119 2.022814 4.123748 9.716750 1.926986 39 H 5.191692 3.547345 4.891002 11.394904 2.708207 40 H 7.568734 5.763567 5.187621 15.010915 4.704396 41 H 7.498575 5.172827 5.592602 13.845860 4.699421 42 H 6.386835 3.221634 2.148615 13.041035 3.915779 43 H 3.348707 7.281860 8.626947 7.722482 5.747010 44 H 7.239602 2.096557 2.144263 12.325232 4.891238 45 H 4.094907 8.304135 9.957371 5.620079 7.044874 46 H 2.438929 6.065552 8.218425 5.636988 4.838861 47 H 5.828509 9.780650 11.619462 3.483766 8.844228 48 H 4.828559 7.985285 10.187719 3.483556 7.229811 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838912 4.483978 17 C 3.538414 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400707 5.861057 4.259193 2.213810 19 C 4.436999 4.368967 2.443189 4.850104 5.816287 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376858 22 C 3.901948 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155923 6.497111 24 C 4.919832 5.544267 6.993917 5.289856 3.574053 25 C 5.581896 3.464025 3.998324 6.491619 6.157094 26 C 6.148099 6.641918 8.275844 6.581887 4.716047 27 C 5.193692 5.855494 7.017845 5.293073 4.109098 28 C 7.334742 7.787293 9.377829 7.640354 5.960094 29 C 6.552061 7.126010 8.283779 6.557428 5.490806 30 C 7.512326 8.003215 9.385702 7.633652 6.287951 31 C 8.884027 9.332732 10.683530 8.931522 7.696378 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015113 35 H 2.153199 4.161217 3.517205 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736627 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640879 6.466005 41 H 5.587626 5.716931 3.413998 5.323681 6.974750 42 H 4.944647 2.859099 3.758276 6.230450 5.516778 43 H 4.933408 5.329760 7.130530 5.814565 3.485205 44 H 6.436099 4.443670 4.779952 7.212146 7.011177 45 H 6.334653 6.773657 8.533657 6.910531 4.843370 46 H 4.539809 5.299920 6.186284 4.506472 3.702072 47 H 8.272114 8.666224 10.353247 8.623406 6.853539 48 H 7.012047 7.590545 8.540696 6.864728 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743586 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410763 4.182225 6.836624 4.138279 4.804075 22 C 6.631724 7.218614 1.368576 7.985683 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715245 1.466499 9.231317 9.083540 25 C 4.525750 4.135590 7.347427 5.119584 4.766208 26 C 9.090097 9.062555 2.502870 10.451018 10.430053 27 C 8.091877 7.500316 2.474429 9.379230 8.864547 28 C 10.282360 10.051921 3.768525 11.633219 11.429334 29 C 9.407737 8.663011 3.750569 10.676536 10.014236 30 C 10.429461 9.877692 4.258802 11.740386 11.245474 31 C 11.772336 11.092323 5.685474 13.067211 12.447933 32 H 2.762487 3.830823 4.305384 3.980707 4.797046 33 H 4.117811 4.453458 3.631024 5.440120 5.704010 34 H 2.948164 4.200768 4.651185 4.234478 5.202721 35 H 4.557808 3.782428 4.045016 5.573040 4.940563 36 H 3.381299 2.936640 5.318385 4.156247 3.786663 37 H 4.560110 4.568723 4.300797 5.513612 5.517177 38 H 3.949305 2.842513 4.895522 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353271 4.695453 7.065875 4.017499 5.210533 43 H 7.544070 8.250247 2.210291 8.889712 9.512425 44 H 5.393284 4.648549 8.085355 5.858483 5.160751 45 H 9.206282 9.448618 2.733142 10.574192 10.794257 46 H 7.338331 6.552753 2.660253 8.577054 7.901314 47 H 11.206773 11.074438 4.640916 12.568377 12.452181 48 H 9.750341 8.750777 4.615147 10.960715 10.063742 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761450 8.801034 0.000000 24 C 7.896394 2.531834 9.738133 0.000000 25 C 2.087147 7.657197 5.202295 8.122598 0.000000 26 C 8.912048 3.017881 11.033330 1.399100 9.211217 27 C 8.141487 3.764934 9.692189 1.398722 8.031943 28 C 9.995373 4.397609 12.129749 2.417550 10.092103 29 C 9.312480 4.943824 10.918372 2.418300 9.024050 30 C 10.181107 5.202204 12.082109 2.792497 10.010473 31 C 11.436376 6.605427 13.347026 4.219188 11.123790 32 H 4.767353 4.221319 4.829448 5.677519 5.908325 33 H 3.238320 3.780979 6.088320 4.662050 3.880037 34 H 2.642336 4.406319 5.187479 5.937515 4.126717 35 H 6.316095 4.846448 5.701643 4.826105 6.494158 36 H 5.972471 5.788609 4.296704 6.344174 6.424798 37 H 6.863824 4.692744 5.909592 5.329502 7.510079 38 H 3.744422 5.590429 5.040339 5.599561 3.221471 39 H 4.668073 7.182956 3.362987 7.318940 4.213315 40 H 4.589984 8.502923 2.156410 9.959655 5.817695 41 H 5.635162 9.353994 2.137022 9.740790 5.274023 42 H 1.077115 6.822365 4.895906 8.238476 3.143558 43 H 7.510344 1.076282 9.768394 2.937898 8.441040 44 H 3.128021 8.504413 5.727344 8.732609 1.077061 45 H 9.000554 2.719319 11.276717 2.156614 9.517952 46 H 7.565183 4.027253 8.792126 2.139464 7.353686 47 H 10.826344 5.055486 13.115517 3.397027 10.980797 48 H 9.686269 5.882191 11.069590 3.398077 9.185476 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702888 5.016035 6.812678 6.247243 7.051850 34 H 6.926197 6.456165 8.163867 7.768167 8.539969 35 H 6.178235 4.575609 7.103725 5.757295 6.927360 36 H 7.653994 6.268863 8.694863 7.498369 8.630580 37 H 6.517109 5.458929 7.590485 6.699552 7.673565 38 H 6.893234 5.304864 7.759303 6.383229 7.540504 39 H 8.694848 6.926426 9.576412 7.997096 9.269957 40 H 11.122611 10.213008 12.353199 11.537609 12.547786 41 H 11.112821 9.388755 12.037315 10.458722 11.743642 42 H 9.189160 8.637583 10.351364 9.863660 10.662751 43 H 2.908291 4.307746 4.241279 5.305487 5.281415 44 H 9.824033 8.502507 10.603590 9.386944 10.406278 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370113 3.318768 0.000000 34 H 9.909958 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246004 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970892 2.478189 4.894799 4.821657 1.768292 38 H 8.713358 4.021779 2.544922 3.482243 3.454396 39 H 10.416457 4.278495 4.487972 4.651811 3.448742 40 H 13.901050 4.516154 6.118425 4.701617 6.456068 41 H 12.881614 5.766058 6.551630 6.204167 5.486911 42 H 11.963999 4.685925 3.630333 2.540553 6.708132 43 H 6.614329 5.154682 4.596266 5.166211 5.904580 44 H 11.432341 6.842597 4.767222 5.174695 7.102939 45 H 4.570285 6.834522 5.859007 6.894124 6.664560 46 H 4.584599 5.546142 4.578337 5.999152 3.685751 47 H 2.667719 8.937570 7.673784 8.976745 8.131230 48 H 2.667347 8.015249 6.766781 8.330671 5.952931 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792708 0.000000 39 H 3.061701 4.609041 2.381088 0.000000 40 H 4.977736 6.181761 5.966488 4.938706 0.000000 41 H 4.436609 6.201637 4.705817 2.493313 4.286128 42 H 6.206955 6.988947 4.556937 5.337560 4.233853 43 H 6.830303 5.665769 6.565515 8.234416 9.341152 44 H 7.102119 8.264603 3.738353 4.569110 6.585322 45 H 7.989530 6.769624 7.381984 9.192509 11.158740 46 H 5.410893 4.803205 4.449698 5.924743 9.460681 47 H 9.690121 8.521472 8.767008 10.624908 13.251731 48 H 7.718282 7.075755 6.508713 7.981316 11.877479 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392872 7.468860 0.000000 44 H 5.468304 4.156283 9.291935 0.000000 45 H 11.550394 9.158390 2.244360 10.207879 0.000000 46 H 8.378424 8.120473 4.776497 7.796884 4.282069 47 H 13.082085 11.137507 4.688860 11.499868 2.448300 48 H 10.402220 10.322474 6.323702 9.440355 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068278960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670116954 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 409. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2384 741. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2686 1512. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000724 -0.000003307 -0.000002005 2 9 0.000000399 -0.000003341 -0.000000837 3 9 0.000000065 0.000000001 -0.000000534 4 8 -0.000000225 0.000001382 0.000000654 5 7 -0.000000479 -0.000001794 0.000002957 6 7 0.000000337 0.000000087 -0.000001422 7 7 -0.000000756 -0.000000277 0.000004196 8 7 -0.000001092 -0.000002128 0.000005075 9 7 -0.000000475 0.000004790 0.000000406 10 6 -0.000000089 -0.000000273 0.000000060 11 6 0.000000397 -0.000000622 -0.000001882 12 6 -0.000000237 -0.000001735 0.000001303 13 6 -0.000000044 -0.000000253 -0.000000174 14 6 0.000000596 0.000001015 -0.000003108 15 6 0.000000386 -0.000001002 -0.000001710 16 6 0.000000298 -0.000001702 -0.000000667 17 6 -0.000000055 0.000001397 0.000000283 18 6 0.000000349 -0.000000669 -0.000001277 19 6 0.000000327 -0.000001717 -0.000000621 20 6 -0.000000069 0.000001524 -0.000000003 21 6 -0.000000428 -0.000002895 0.000003488 22 6 0.000000526 -0.000002425 -0.000001677 23 6 0.000000078 -0.000000071 -0.000000389 24 6 0.000000210 0.000000485 -0.000000938 25 6 -0.000001179 -0.000000520 0.000005173 26 6 0.000000191 -0.000000181 -0.000001033 27 6 -0.000000085 0.000002301 -0.000000566 28 6 0.000000060 0.000000883 -0.000000502 29 6 -0.000000306 0.000003433 -0.000000348 30 6 -0.000000203 0.000002707 -0.000000214 31 6 0.000000032 0.000003996 -0.000000073 32 1 0.000000657 -0.000001810 -0.000002392 33 1 -0.000000253 -0.000001642 0.000001654 34 1 0.000000066 -0.000003145 0.000000756 35 1 0.000000413 0.000002192 -0.000002580 36 1 0.000000618 0.000001337 -0.000003176 37 1 0.000000911 0.000000722 -0.000004420 38 1 -0.000000493 0.000001430 0.000001892 39 1 -0.000000307 0.000002605 0.000000477 40 1 0.000000397 -0.000002930 -0.000001015 41 1 -0.000000252 0.000002769 0.000000220 42 1 -0.000000391 -0.000004190 0.000003089 43 1 0.000000572 -0.000003404 -0.000001710 44 1 -0.000001383 0.000000451 0.000006204 45 1 0.000000406 -0.000001576 -0.000001369 46 1 -0.000000049 0.000002853 -0.000000555 47 1 0.000000151 0.000000390 -0.000000724 48 1 -0.000000318 0.000004857 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000049 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -3.55D-11 DEPred=-5.89D-12 R= 6.02D+00 Trust test= 6.02D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-4.90196411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.88953 0.00000 0.00000 0.00001 0.00001 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00001 0.00001 -0.81257 D7 1.30987 -0.00000 0.00000 0.00001 0.00001 1.30988 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02674 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00001 -0.00001 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00001 -0.00001 1.06432 D12 3.13147 -0.00000 0.00000 -0.00001 -0.00001 3.13146 D13 1.97097 -0.00000 0.00000 -0.00002 -0.00002 1.97095 D14 -2.23646 -0.00000 0.00000 -0.00002 -0.00002 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00002 -0.00002 -0.16933 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98643 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83165 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83357 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00001 -0.00001 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00001 -0.00001 0.10127 D50 1.18378 -0.00000 0.00000 -0.00001 -0.00001 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00001 -0.00001 -1.95813 D52 -0.93770 0.00000 0.00000 -0.00001 -0.00001 -0.93771 D53 2.20358 0.00000 0.00000 -0.00001 -0.00001 2.20357 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00002 -0.00002 1.84481 D64 -1.29073 -0.00000 0.00000 -0.00002 -0.00002 -1.29076 D65 -2.27492 -0.00000 0.00000 -0.00002 -0.00002 -2.27494 D66 0.87271 -0.00000 0.00000 -0.00002 -0.00002 0.87268 D67 -0.18638 -0.00000 0.00000 -0.00002 -0.00002 -0.18640 D68 2.96125 -0.00000 0.00000 -0.00002 -0.00002 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 0.00000 -0.00008 -0.00008 -3.07009 D90 0.07128 -0.00000 0.00000 -0.00008 -0.00008 0.07120 D91 0.07357 -0.00000 0.00000 -0.00008 -0.00008 0.07349 D92 -3.06832 -0.00000 0.00000 -0.00008 -0.00008 -3.06840 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000411 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-3.415627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564413 2.599772 2 9 0 -3.557543 -0.955226 1.729960 3 9 0 -6.923251 -0.957187 -1.512656 4 8 0 -0.782799 0.323040 -1.210274 5 7 0 -2.190492 1.985940 0.815562 6 7 0 1.565194 -1.041338 0.233699 7 7 0 -1.982651 2.729262 -0.292286 8 7 0 -3.806325 3.454618 0.811019 9 7 0 8.667026 0.760987 -1.745560 10 6 0 -1.503981 -0.181560 -0.113326 11 6 0 -0.863015 -1.542973 0.272742 12 6 0 -1.380929 0.814005 1.059691 13 6 0 -2.968599 -0.394078 -0.487067 14 6 0 -0.774496 -2.470693 -0.935656 15 6 0 0.493440 -1.360955 0.887038 16 6 0 -3.929607 -0.773119 0.443000 17 6 0 -3.407210 -0.213320 -1.795953 18 6 0 2.658353 -0.932573 1.061953 19 6 0 -5.260546 -0.969056 0.133862 20 6 0 -4.733950 -0.399429 -2.159454 21 6 0 -3.286303 2.421606 1.449560 22 6 0 2.399023 -1.179742 2.382807 23 6 0 -5.637142 -0.774504 -1.182867 24 6 0 3.955758 -0.572924 0.480564 25 6 0 -2.976704 3.597029 -0.247116 26 6 0 5.120955 -0.528647 1.253763 27 6 0 4.037007 -0.265524 -0.881540 28 6 0 6.333020 -0.185245 0.687643 29 6 0 5.244374 0.078499 -1.459357 30 6 0 6.401088 0.120818 -0.675777 31 6 0 7.651107 0.474154 -1.265741 32 1 0 -1.516346 -1.984672 1.025784 33 1 0 -0.338601 1.115789 1.145200 34 1 0 -1.705213 0.377029 1.998926 35 1 0 -0.101480 -2.047655 -1.677034 36 1 0 -1.756163 -2.607064 -1.386176 37 1 0 -0.393822 -3.444368 -0.632723 38 1 0 -1.026786 1.259164 -1.300707 39 1 0 -2.679457 0.074562 -2.539650 40 1 0 -5.971756 -1.258748 0.891656 41 1 0 -5.066921 -0.258331 -3.176677 42 1 0 -3.653744 1.967952 2.354745 43 1 0 3.073733 -1.158467 3.221077 44 1 0 -3.098708 4.356367 -1.001159 45 1 0 5.086017 -0.768710 2.306808 46 1 0 3.137266 -0.299844 -1.477191 47 1 0 7.227827 -0.154703 1.292012 48 1 0 5.298242 0.315061 -2.512119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433314 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518664 4.240064 6.279774 0.000000 5 N 4.941211 3.369779 6.040001 2.975037 0.000000 6 N 2.557699 5.337476 8.666633 3.075655 4.858822 7 N 5.852269 4.488342 6.284006 2.841170 1.350205 8 N 7.008597 4.511438 5.880367 4.799387 2.183565 9 N 9.328494 12.824380 15.686398 9.475100 11.222546 10 C 3.786659 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119200 6.344860 2.384906 3.809209 12 C 3.543384 2.883936 6.361715 2.398238 1.445137 13 C 4.970089 2.361557 4.124099 2.411433 2.822549 14 C 3.954069 4.140954 6.358523 2.807210 4.993334 15 C 1.743272 4.157595 7.805694 2.977137 4.290723 16 C 5.210158 1.351983 3.580555 3.719849 3.282641 17 C 6.197007 3.606257 3.605016 2.741940 3.624522 18 C 2.533474 6.251729 9.921509 4.310580 5.664779 19 C 6.520911 2.334081 2.340032 4.850405 4.315315 20 C 7.351534 4.101266 2.349996 4.127287 4.583654 21 C 5.785890 3.399293 5.780861 4.212627 1.338865 22 C 1.710317 5.996440 10.105886 5.029172 5.791497 23 C 7.462297 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626063 11.066771 5.110343 6.666063 25 C 6.972020 4.996922 6.157735 4.057079 2.083992 26 C 4.692395 8.702015 12.365259 6.453771 7.744186 27 C 4.963134 8.060571 11.000179 4.866724 6.836006 28 C 6.063432 9.975096 13.459789 7.382095 8.796628 29 C 6.277314 9.418815 12.211740 6.037272 8.005674 30 C 6.748424 10.301446 13.394046 7.206582 8.917288 31 C 8.171208 11.689790 14.646556 8.435442 10.172236 32 H 2.788454 2.392093 6.060860 3.295995 4.032918 33 H 3.236844 3.872032 7.397232 2.524682 2.072516 34 H 3.184672 2.297471 6.429561 3.339570 2.055345 35 H 4.386800 4.974473 6.910333 2.510429 5.181399 36 H 4.820712 3.960283 5.425578 3.092554 5.111945 37 H 3.909484 4.667679 7.042286 3.831218 5.900322 38 H 5.131434 4.526941 6.302811 0.971615 2.522104 39 H 6.390501 4.478958 4.486537 2.329440 3.892287 40 H 6.938939 2.573578 2.603267 5.817683 4.983147 41 H 8.298886 5.180633 2.589079 4.749572 5.408195 42 H 5.648154 2.990750 5.848325 4.863890 2.123798 43 H 2.442508 6.799894 11.062930 6.058430 6.586794 44 H 7.925249 5.990205 6.566781 4.655629 3.121579 45 H 4.421375 8.664795 12.603426 6.928549 7.922089 46 H 4.892394 7.452235 10.082031 3.978208 6.234302 47 H 6.760355 10.823902 14.448638 8.405939 9.670268 48 H 7.097908 9.901202 12.328116 6.218836 8.363398 6 7 8 9 10 6 N 0.000000 7 N 5.203968 0.000000 8 N 7.028523 2.251491 0.000000 9 N 7.589589 10.927110 13.014462 0.000000 10 C 3.206162 2.955341 4.401931 10.344175 0.000000 11 C 2.479791 4.452508 5.824837 10.010168 1.553489 12 C 3.578296 2.420355 3.594053 10.432337 1.543457 13 C 4.636133 3.281049 4.147201 11.760347 1.526419 14 C 2.980704 5.377090 6.881292 10.012094 2.539390 15 C 1.295247 4.924602 6.456276 8.845379 2.526141 16 C 5.505323 4.074059 4.245515 12.877051 2.557949 17 C 5.434142 3.598496 4.517673 12.113586 2.540576 18 C 1.375802 6.064809 7.816807 6.845029 4.389797 19 C 6.826852 4.960217 4.705549 14.159891 3.846171 20 C 6.768933 4.565596 4.953572 13.457490 3.829727 21 C 6.083364 2.197314 1.321087 12.483930 3.520761 22 C 2.309348 6.452557 7.902794 7.752271 4.739249 23 C 7.345169 5.140507 5.021249 14.397346 4.310282 24 C 2.448500 6.838598 8.751013 5.378754 5.505871 25 C 6.509567 1.320303 1.352110 12.077455 4.057653 26 C 3.734544 7.966521 9.785640 4.820136 6.773417 27 C 2.820550 6.749240 8.844324 4.820512 5.594617 28 C 4.865298 8.865946 10.773585 3.501916 7.877826 29 C 4.202004 7.785788 9.923102 3.501749 6.886198 30 C 5.056049 8.788522 10.840483 2.586257 7.930820 31 C 6.448517 9.941952 12.019519 1.159565 9.250603 32 H 3.318609 4.916902 5.905591 10.905047 2.132824 33 H 3.018023 2.715246 4.196059 9.464866 2.150607 34 H 3.977857 3.295395 3.911183 11.034126 2.194111 35 H 2.727889 5.317449 7.084581 9.207598 2.809715 36 H 4.013341 5.451997 6.765710 10.959734 2.750784 37 H 3.219159 6.383884 7.831065 10.050989 3.485418 38 H 3.790128 2.022814 4.123741 9.716793 1.926986 39 H 5.191700 3.547339 4.890971 11.394929 2.708208 40 H 7.568738 5.763584 5.187621 15.010935 4.704396 41 H 7.498580 5.172827 5.592568 13.845880 4.699421 42 H 6.386860 3.221633 2.148615 13.041114 3.915771 43 H 3.348707 7.281839 8.626942 7.722482 5.747003 44 H 7.239618 2.096557 2.144263 12.325314 4.891235 45 H 4.094912 8.304045 9.957290 5.620079 7.044847 46 H 2.438928 6.065726 8.218598 5.636988 4.838935 47 H 5.828513 9.780601 11.619426 3.483767 8.844216 48 H 4.828559 7.985451 10.187895 3.483556 7.229874 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054121 0.000000 15 C 1.500154 2.876373 3.848212 2.482216 0.000000 16 C 3.166330 3.065130 1.390048 3.838903 4.483978 17 C 3.538418 3.649098 1.392205 3.573097 4.871404 18 C 3.659983 4.400720 5.861061 4.259191 2.213810 19 C 4.436997 4.368968 2.443189 4.850096 5.816288 20 C 4.712474 4.803963 2.431742 4.633044 6.126276 21 C 4.793236 2.523257 3.432133 5.994416 5.376863 22 C 3.901948 4.473667 6.137166 4.769693 2.429281 23 C 5.049914 5.066337 2.783879 5.155919 6.497113 24 C 4.919833 5.544294 6.993927 5.289850 3.574054 25 C 5.581895 3.464024 3.998321 6.491614 6.157094 26 C 6.148102 6.641903 8.275838 6.581902 4.716049 27 C 5.193694 5.855578 7.017881 5.293038 4.109100 28 C 7.334746 7.787293 9.377829 7.640364 5.960097 29 C 6.552064 7.126094 8.283816 6.557395 5.490808 30 C 7.512329 8.003259 9.385722 7.633641 6.287953 31 C 8.884031 9.332782 10.683554 8.931510 7.696381 32 H 1.090418 2.802157 2.632062 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169270 2.625490 34 H 2.715771 1.085482 2.893253 4.193748 3.015121 35 H 2.153200 4.161220 3.517202 1.086993 2.720286 36 H 2.163796 4.222177 2.678751 1.088685 3.432346 37 H 2.157618 4.687471 3.994366 1.088450 2.727182 38 H 3.217846 2.427975 2.676912 3.756161 3.736622 39 H 3.718256 3.897204 2.125164 3.560898 4.885711 40 H 5.153938 5.039864 3.415770 5.640869 6.466006 41 H 5.587631 5.716926 3.413998 5.323686 6.974752 42 H 4.944643 2.859099 3.758259 6.230440 5.516786 43 H 4.933407 5.329751 7.130526 5.814570 3.485204 44 H 6.436097 4.443669 4.779952 7.212142 7.011175 45 H 6.334658 6.773602 8.533636 6.910567 4.843374 46 H 4.539811 5.300049 6.186341 4.506409 3.702074 47 H 8.272118 8.666202 10.353238 8.623427 6.853541 48 H 7.012049 7.590659 8.540748 6.864678 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618893 6.743590 0.000000 19 C 1.380346 2.780320 7.973182 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410758 4.182202 6.836643 4.138270 4.804051 22 C 6.631722 7.218611 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595315 1.383275 1.382085 24 C 7.887995 7.715254 1.466499 9.231326 9.083547 25 C 4.525757 4.135576 7.347436 5.119590 4.766196 26 C 9.090092 9.062549 2.502870 10.451014 10.430049 27 C 8.091909 7.500349 2.474430 9.379258 8.864575 28 C 10.282361 10.051921 3.768526 11.633220 11.429334 29 C 9.407770 8.663045 3.750570 10.676566 10.014265 30 C 10.429480 9.877710 4.258803 11.740402 11.245490 31 C 11.772358 11.092345 5.685476 13.067231 12.447952 32 H 2.762485 3.830830 4.305384 3.980707 4.797053 33 H 4.117812 4.453456 3.631039 5.440121 5.704009 34 H 2.948164 4.200764 4.651202 4.234477 5.202717 35 H 4.557800 3.782430 4.045014 5.573031 4.940563 36 H 3.381287 2.936645 5.318383 4.156235 3.786665 37 H 4.560102 4.568728 4.300792 5.513603 5.517180 38 H 3.949311 2.842515 4.895521 4.994764 4.151077 39 H 3.343298 1.079623 6.517520 3.859899 2.142466 40 H 2.146509 3.859153 8.637950 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079593 42 H 3.353258 4.695426 7.065899 4.017480 5.210502 43 H 7.544068 8.250243 2.210291 8.889711 9.512422 44 H 5.393293 4.648538 8.085361 5.858493 5.160742 45 H 9.206263 9.448598 2.733143 10.574176 10.794241 46 H 7.338379 6.552805 2.660255 8.577096 7.901357 47 H 11.206765 11.074429 4.640916 12.568370 12.452174 48 H 9.750388 8.750827 4.615148 10.960756 10.063784 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761432 8.801034 0.000000 24 C 7.896430 2.531834 9.738140 0.000000 25 C 2.087146 7.657184 5.202293 8.122626 0.000000 26 C 8.912032 3.017877 11.033326 1.399100 9.211185 27 C 8.141594 3.764936 9.692214 1.398722 8.032057 28 C 9.995377 4.397606 12.129750 2.417551 10.092093 29 C 9.312593 4.943826 10.918400 2.418300 9.024173 30 C 10.181170 5.202204 12.082125 2.792498 10.010533 31 C 11.436449 6.605427 13.347044 4.219189 11.123862 32 H 4.767350 4.221319 4.829452 5.677519 5.908325 33 H 3.238324 3.780967 6.088320 4.662082 3.880036 34 H 2.642337 4.406319 5.187476 5.937544 4.126717 35 H 6.316089 4.846452 5.701638 4.826100 6.494153 36 H 5.972458 5.788613 4.296699 6.344169 6.424792 37 H 6.863818 4.692754 5.909589 5.329488 7.510076 38 H 3.744416 5.590412 5.040345 5.599573 3.221466 39 H 4.668048 7.182952 3.362986 7.318948 4.213293 40 H 4.589981 8.502924 2.156410 9.959663 5.817706 41 H 5.635133 9.353992 2.137023 9.740796 5.274005 42 H 1.077115 6.822372 4.895879 8.238515 3.143558 43 H 7.510343 1.076282 9.768393 2.937897 8.441024 44 H 3.128021 8.504396 5.727346 8.732634 1.077061 45 H 9.000485 2.719313 11.276702 2.156614 9.517861 46 H 7.565342 4.027258 8.792165 2.139464 7.353865 47 H 10.826316 5.055481 13.115511 3.397027 10.980750 48 H 9.686426 5.882194 11.069630 3.398078 9.185656 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447013 2.446711 1.426692 32 H 6.798952 6.118258 8.060076 7.492659 8.367447 33 H 5.702869 5.016138 6.812678 6.247343 7.051903 34 H 6.926188 6.456240 8.163872 7.768243 8.540012 35 H 6.178251 4.575573 7.103736 5.757262 6.927351 36 H 7.654008 6.268834 8.694873 7.498341 8.630571 37 H 6.517133 5.458864 7.590498 6.699490 7.673540 38 H 6.893208 5.304939 7.759292 6.383306 7.540537 39 H 8.694841 6.926461 9.576411 7.997133 9.269976 40 H 11.122608 10.213033 12.353200 11.537637 12.547802 41 H 11.112816 9.388780 12.037315 10.458750 11.743657 42 H 9.189152 8.637685 10.351374 9.863768 10.662815 43 H 2.908284 4.307750 4.241274 5.305491 5.281415 44 H 9.823996 8.502623 10.603574 9.387071 10.406338 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370171 3.318765 0.000000 34 H 9.910005 2.561310 1.772637 0.000000 35 H 8.162799 3.051400 4.246010 4.686548 0.000000 36 H 9.899754 2.502486 4.719849 4.512906 1.770738 37 H 8.970865 2.478189 4.894802 4.821659 1.768292 38 H 8.713397 4.021779 2.544919 3.482241 3.454398 39 H 10.416480 4.278503 4.487970 4.651807 3.448749 40 H 13.901069 4.516153 6.118427 4.701617 6.456058 41 H 12.881632 5.766066 6.551628 6.204162 5.486913 42 H 11.964072 4.685920 3.630339 2.540555 6.708124 43 H 6.614329 5.154682 4.596252 5.166209 5.904585 44 H 11.432414 6.842598 4.767220 5.174695 7.102934 45 H 4.570285 6.834529 5.858938 6.894078 6.664595 46 H 4.584599 5.546137 4.578493 5.999262 3.685682 47 H 2.667720 8.937574 7.673757 8.976729 8.131251 48 H 2.667347 8.015245 6.766915 8.330771 5.952881 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935355 4.792709 0.000000 39 H 3.061714 4.609052 2.381088 0.000000 40 H 4.977721 6.181749 5.966495 4.938706 0.000000 41 H 4.436616 6.201643 4.705820 2.493312 4.286128 42 H 6.206938 6.988939 4.556931 5.337533 4.233840 43 H 6.830307 5.665779 6.565495 8.234411 9.341152 44 H 7.102115 8.264600 3.738349 4.569089 6.585337 45 H 7.989562 6.769685 7.381924 9.192488 11.158725 46 H 5.410840 4.803097 4.449830 5.924800 9.460720 47 H 9.690141 8.521505 8.766975 10.624898 13.251725 48 H 7.718237 7.075664 6.508827 7.981370 11.877518 41 42 43 44 45 41 H 0.000000 42 H 6.127808 0.000000 43 H 10.392869 7.468867 0.000000 44 H 5.468288 4.156282 9.291915 0.000000 45 H 11.550378 9.158332 2.244346 10.207780 0.000000 46 H 8.378463 8.120619 4.776504 7.797068 4.282069 47 H 13.082077 11.137489 4.688852 11.499813 2.448298 48 H 10.402260 10.322620 6.323706 9.440546 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900754 0.0620328 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4058648535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3660486489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000004 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2802 2615. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 3317 2914. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000529 -0.000003082 -0.000002052 2 9 0.000000409 -0.000003353 -0.000000760 3 9 0.000000175 0.000000019 -0.000000520 4 8 -0.000000249 0.000001424 0.000000572 5 7 -0.000000564 -0.000001644 0.000002926 6 7 0.000000237 0.000000235 -0.000001341 7 7 -0.000001068 -0.000000133 0.000003618 8 7 -0.000000768 -0.000002197 0.000004989 9 7 -0.000000412 0.000004842 0.000000375 10 6 0.000000164 -0.000000331 0.000000025 11 6 0.000000519 -0.000000633 -0.000001819 12 6 -0.000000037 -0.000001913 0.000001444 13 6 0.000000200 -0.000000149 -0.000000093 14 6 0.000000605 0.000001024 -0.000003054 15 6 0.000000525 -0.000001180 -0.000001753 16 6 0.000000164 -0.000001753 -0.000000383 17 6 -0.000000244 0.000001408 -0.000000049 18 6 0.000000334 -0.000000593 -0.000001426 19 6 0.000000095 -0.000001699 -0.000000831 20 6 -0.000000150 0.000001471 0.000000068 21 6 -0.000000782 -0.000002952 0.000003906 22 6 0.000000550 -0.000002644 -0.000001639 23 6 0.000000152 -0.000000042 -0.000000396 24 6 0.000000145 0.000000524 -0.000001054 25 6 -0.000000927 -0.000000493 0.000005228 26 6 0.000000248 -0.000000214 -0.000001063 27 6 0.000000012 0.000002355 -0.000000522 28 6 0.000000093 0.000000922 -0.000000812 29 6 -0.000000101 0.000003468 -0.000000144 30 6 -0.000000148 0.000002754 -0.000000267 31 6 -0.000000352 0.000003842 0.000000120 32 1 0.000000601 -0.000001821 -0.000002337 33 1 -0.000000243 -0.000001623 0.000001637 34 1 0.000000008 -0.000003197 0.000000833 35 1 0.000000409 0.000002212 -0.000002596 36 1 0.000000572 0.000001322 -0.000003206 37 1 0.000000912 0.000000727 -0.000004430 38 1 -0.000000521 0.000001427 0.000001902 39 1 -0.000000233 0.000002605 0.000000462 40 1 0.000000454 -0.000002909 -0.000001001 41 1 -0.000000217 0.000002754 0.000000282 42 1 -0.000000420 -0.000004242 0.000003080 43 1 0.000000625 -0.000003426 -0.000001671 44 1 -0.000001377 0.000000413 0.000006226 45 1 0.000000392 -0.000001642 -0.000001316 46 1 -0.000000104 0.000002883 -0.000000550 47 1 0.000000135 0.000000340 -0.000000726 48 1 -0.000000348 0.000004892 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000058 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 4.55D-11 DEPred=-3.42D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.80D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-6.42471994D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49745 0.50255 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 -0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 -0.00000 0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 0.00000 -0.00000 2.10901 A73 2.07362 -0.00000 -0.00000 0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 -0.00000 0.00000 2.10055 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 -0.00000 0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30988 -0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02674 0.00000 0.00000 0.00000 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97095 0.00000 0.00001 0.00000 0.00001 1.97096 D14 -2.23647 0.00000 0.00001 0.00000 0.00001 -2.23646 D15 -0.16933 0.00000 0.00001 0.00000 0.00001 -0.16932 D16 -0.02084 -0.00000 -0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 -0.00000 -0.00001 -3.01607 D19 0.13199 -0.00000 -0.00001 -0.00000 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 -0.00000 0.00000 0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98643 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83165 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83357 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04001 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95813 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93771 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20357 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84481 0.00000 0.00001 0.00000 0.00001 1.84482 D64 -1.29076 0.00000 0.00001 0.00000 0.00001 -1.29074 D65 -2.27494 0.00000 0.00001 0.00000 0.00001 -2.27493 D66 0.87268 0.00000 0.00001 0.00000 0.00001 0.87270 D67 -0.18640 0.00000 0.00001 0.00000 0.00001 -0.18639 D68 2.96123 0.00000 0.00001 0.00000 0.00001 2.96124 D69 0.00562 0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07009 0.00000 0.00004 -0.00000 0.00004 -3.07005 D90 0.07120 0.00000 0.00004 -0.00000 0.00004 0.07124 D91 0.07349 0.00000 0.00004 -0.00000 0.00004 0.07353 D92 -3.06840 0.00000 0.00004 -0.00000 0.00004 -3.06836 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 -0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 -0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.754981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564427 2.599776 2 9 0 -3.557543 -0.955205 1.729966 3 9 0 -6.923253 -0.957184 -1.512646 4 8 0 -0.782797 0.323022 -1.210283 5 7 0 -2.190480 1.985941 0.815545 6 7 0 1.565190 -1.041340 0.233705 7 7 0 -1.982644 2.729252 -0.292312 8 7 0 -3.806301 3.454632 0.811004 9 7 0 8.667010 0.761025 -1.745555 10 6 0 -1.503978 -0.181568 -0.113330 11 6 0 -0.863018 -1.542980 0.272748 12 6 0 -1.380921 0.814005 1.059680 13 6 0 -2.968598 -0.394082 -0.487067 14 6 0 -0.774501 -2.470708 -0.935644 15 6 0 0.493437 -1.360962 0.887044 16 6 0 -3.929607 -0.773109 0.443005 17 6 0 -3.407209 -0.213337 -1.795955 18 6 0 2.658350 -0.932579 1.061958 19 6 0 -5.260547 -0.969042 0.133870 20 6 0 -4.733951 -0.399444 -2.159453 21 6 0 -3.286282 2.421621 1.449549 22 6 0 2.399022 -1.179756 2.382811 23 6 0 -5.637144 -0.774503 -1.182860 24 6 0 3.955753 -0.572924 0.480569 25 6 0 -2.976689 3.597028 -0.247140 26 6 0 5.120960 -0.528694 1.253756 27 6 0 4.036989 -0.265469 -0.881523 28 6 0 6.333022 -0.185282 0.687636 29 6 0 5.244354 0.078564 -1.459340 30 6 0 6.401078 0.120838 -0.675772 31 6 0 7.651093 0.474184 -1.265736 32 1 0 -1.516351 -1.984672 1.025792 33 1 0 -0.338591 1.115786 1.145183 34 1 0 -1.705203 0.377037 1.998919 35 1 0 -0.101484 -2.047677 -1.677025 36 1 0 -1.756168 -2.607080 -1.386163 37 1 0 -0.393830 -3.444382 -0.632705 38 1 0 -1.026784 1.259146 -1.300724 39 1 0 -2.679455 0.074533 -2.539655 40 1 0 -5.971758 -1.258723 0.891668 41 1 0 -5.066921 -0.258356 -3.176677 42 1 0 -3.653720 1.967977 2.354741 43 1 0 3.073733 -1.158482 3.221080 44 1 0 -3.098694 4.356360 -1.001188 45 1 0 5.086031 -0.768805 2.306790 46 1 0 3.137240 -0.299753 -1.477165 47 1 0 7.227837 -0.154777 1.291996 48 1 0 5.298212 0.315170 -2.512093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433317 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518672 4.240064 6.279773 0.000000 5 N 4.941222 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075651 4.858810 7 N 5.852283 4.488334 6.284000 2.841170 1.350205 8 N 7.008606 4.511434 5.880380 4.799392 2.183564 9 N 9.328494 12.824367 15.686389 9.475084 11.222510 10 C 3.786665 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543394 2.883933 6.361715 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411432 2.822548 14 C 3.954064 4.140960 6.358525 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664771 19 C 6.520912 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785898 3.399290 5.780872 4.212631 1.338865 22 C 1.710317 5.996440 10.105886 5.029178 5.791501 23 C 7.462298 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626057 11.066767 5.110338 6.666047 25 C 6.972032 4.996915 6.157737 4.057083 2.083992 26 C 4.692396 8.702016 12.365260 6.453778 7.744196 27 C 4.963132 8.060554 11.000168 4.866697 6.835953 28 C 6.063432 9.975094 13.459789 7.382097 8.796628 29 C 6.277312 9.418797 12.211727 6.037246 8.005619 30 C 6.748423 10.301435 13.394039 7.206569 8.917259 31 C 8.171208 11.689778 14.646548 8.435427 10.172203 32 H 2.788453 2.392097 6.060858 3.295995 4.032917 33 H 3.236859 3.872031 7.397232 2.524681 2.072516 34 H 3.184680 2.297469 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910336 2.510428 5.181398 36 H 4.820708 3.960291 5.425581 3.092553 5.111946 37 H 3.909475 4.667686 7.042288 3.831217 5.900321 38 H 5.131446 4.526938 6.302807 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329439 3.892293 40 H 6.938940 2.573578 2.603267 5.817683 4.983142 41 H 8.298887 5.180634 2.589078 4.749571 5.408199 42 H 5.648158 2.990750 5.848342 4.863894 2.123798 43 H 2.442509 6.799894 11.062930 6.058437 6.586800 44 H 7.925262 5.990198 6.566780 4.655632 3.121579 45 H 4.421377 8.664805 12.603432 6.928567 7.922124 46 H 4.892391 7.452210 10.082014 3.978162 6.234222 47 H 6.760357 10.823905 14.448641 8.405947 9.670283 48 H 7.097906 9.901177 12.328098 6.218798 8.363322 6 7 8 9 10 6 N 0.000000 7 N 5.203959 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589587 10.927074 13.014416 0.000000 10 C 3.206156 2.955339 4.401935 10.344160 0.000000 11 C 2.479791 4.452507 5.824840 10.010166 1.553489 12 C 3.578283 2.420356 3.594054 10.432309 1.543457 13 C 4.636129 3.281045 4.147209 11.760333 1.526419 14 C 2.980708 5.377088 6.881298 10.012102 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505320 4.074051 4.245518 12.877038 2.557949 17 C 5.434138 3.598494 4.517689 12.113574 2.540576 18 C 1.375802 6.064806 7.816797 6.845029 4.389794 19 C 6.826850 4.960208 4.705554 14.159880 3.846171 20 C 6.768930 4.565593 4.953590 13.457479 3.829727 21 C 6.083351 2.197314 1.321087 12.483888 3.520765 22 C 2.309349 6.452567 7.902795 7.752271 4.739252 23 C 7.345167 5.140501 5.021261 14.397336 4.310281 24 C 2.448499 6.838586 8.750993 5.378753 5.505864 25 C 6.509557 1.320303 1.352110 12.077412 4.057655 26 C 3.734543 7.966537 9.785648 4.820136 6.773420 27 C 2.820550 6.749185 8.844264 4.820512 5.594594 28 C 4.865297 8.865952 10.773582 3.501916 7.877825 29 C 4.202003 7.785730 9.923037 3.501749 6.886174 30 C 5.056047 8.788495 10.840446 2.586257 7.930807 31 C 6.448516 9.941920 12.019477 1.159565 9.250588 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018008 2.715248 4.196057 9.464834 2.150606 34 H 3.977845 3.295395 3.911182 11.034099 2.194111 35 H 2.727893 5.317447 7.084587 9.207604 2.809715 36 H 4.013344 5.451994 6.765719 10.959741 2.750785 37 H 3.219167 6.383883 7.831070 10.051005 3.485418 38 H 3.790123 2.022814 4.123745 9.716771 1.926986 39 H 5.191696 3.547341 4.890989 11.394917 2.708208 40 H 7.568736 5.763574 5.187622 15.010925 4.704396 41 H 7.498578 5.172826 5.592588 13.845870 4.699421 42 H 6.386846 3.221634 2.148615 13.041071 3.915776 43 H 3.348707 7.281850 8.626944 7.722482 5.747007 44 H 7.239609 2.096557 2.144263 12.325271 4.891237 45 H 4.094909 8.304089 9.957328 5.620079 7.044860 46 H 2.438928 6.065638 8.218510 5.636988 4.838897 47 H 5.828511 9.780624 11.619440 3.483766 8.844221 48 H 4.828559 7.985367 10.187805 3.483556 7.229842 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573095 4.871403 18 C 3.659983 4.400713 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432141 5.994421 5.376860 22 C 3.901948 4.473670 6.137168 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544279 6.993922 5.289853 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148101 6.641909 8.275840 6.581895 4.716048 27 C 5.193693 5.855534 7.017862 5.293056 4.109099 28 C 7.334744 7.787291 9.377829 7.640359 5.960095 29 C 6.552063 7.126051 8.283797 6.557413 5.490807 30 C 7.512328 8.003235 9.385712 7.633647 6.287952 31 C 8.884029 9.332755 10.683542 8.931517 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736624 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944646 2.859099 3.758269 6.230446 5.516782 43 H 4.933407 5.329756 7.130528 5.814568 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011176 45 H 6.334656 6.773628 8.533646 6.910549 4.843372 46 H 4.539810 5.299983 6.186312 4.506441 3.702073 47 H 8.272116 8.666211 10.353242 8.623417 6.853540 48 H 7.012048 7.590601 8.540722 6.864704 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410762 4.182215 6.836632 4.138276 4.804065 22 C 6.631723 7.218612 1.368576 7.985682 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715249 1.466499 9.231321 9.083543 25 C 4.525753 4.135584 7.347431 5.119587 4.766203 26 C 9.090094 9.062552 2.502870 10.451016 10.430051 27 C 8.091893 7.500332 2.474429 9.379244 8.864561 28 C 10.282360 10.051921 3.768526 11.633219 11.429334 29 C 9.407753 8.663028 3.750569 10.676551 10.014250 30 C 10.429470 9.877701 4.258803 11.740394 11.245482 31 C 11.772347 11.092334 5.685475 13.067221 12.447943 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631031 5.440120 5.704010 34 H 2.948164 4.200766 4.651192 4.234478 5.202719 35 H 4.557804 3.782428 4.045015 5.573036 4.940563 36 H 3.381294 2.936643 5.318385 4.156241 3.786664 37 H 4.560107 4.568726 4.300795 5.513608 5.517178 38 H 3.949308 2.842514 4.895522 4.994760 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353266 4.695442 7.065886 4.017492 5.210520 43 H 7.544069 8.250245 2.210291 8.889711 9.512423 44 H 5.393288 4.648545 8.085357 5.858488 5.160747 45 H 9.206272 9.448608 2.733142 10.574183 10.794248 46 H 7.338355 6.552779 2.660254 8.577075 7.901336 47 H 11.206769 11.074433 4.640916 12.568373 12.452177 48 H 9.750364 8.750802 4.615148 10.960735 10.063763 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761443 8.801034 0.000000 24 C 7.896410 2.531834 9.738136 0.000000 25 C 2.087146 7.657191 5.202295 8.122611 0.000000 26 C 8.912037 3.017879 11.033327 1.399100 9.211199 27 C 8.141539 3.764935 9.692201 1.398722 8.031999 28 C 9.995372 4.397608 12.129749 2.417551 10.092096 29 C 9.312534 4.943825 10.918386 2.418300 9.024110 30 C 10.181136 5.202204 12.082117 2.792497 10.010501 31 C 11.436410 6.605427 13.347035 4.219189 11.123824 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780973 6.088320 4.662065 3.880037 34 H 2.642337 4.406318 5.187477 5.937528 4.126717 35 H 6.316093 4.846450 5.701640 4.826104 6.494156 36 H 5.972466 5.788611 4.296702 6.344172 6.424796 37 H 6.863822 4.692748 5.909591 5.329496 7.510078 38 H 3.744420 5.590421 5.040341 5.599567 3.221469 39 H 4.668063 7.182955 3.362987 7.318944 4.213305 40 H 4.589983 8.502923 2.156410 9.959659 5.817700 41 H 5.635150 9.353993 2.137022 9.740793 5.274015 42 H 1.077115 6.822367 4.895895 8.238493 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441032 44 H 3.128021 8.504405 5.727346 8.732620 1.077061 45 H 9.000517 2.719316 11.276709 2.156614 9.517904 46 H 7.565261 4.027256 8.792145 2.139464 7.353774 47 H 10.826327 5.055483 13.115514 3.397027 10.980771 48 H 9.686345 5.882193 11.069610 3.398078 9.185564 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702876 5.016085 6.812676 6.247291 7.051875 34 H 6.926191 6.456201 8.163868 7.768203 8.539988 35 H 6.178244 4.575592 7.103731 5.757279 6.927356 36 H 7.654002 6.268849 8.694869 7.498356 8.630576 37 H 6.517122 5.458897 7.590492 6.699522 7.673553 38 H 6.893220 5.304901 7.759297 6.383267 7.540520 39 H 8.694844 6.926444 9.576411 7.997115 9.269966 40 H 11.122609 10.213020 12.353199 11.537623 12.547794 41 H 11.112818 9.388768 12.037315 10.458736 11.743650 42 H 9.189153 8.637632 10.351366 9.863712 10.662780 43 H 2.908288 4.307748 4.241276 5.305489 5.281415 44 H 9.824013 8.502564 10.603580 9.387006 10.406306 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370140 3.318766 0.000000 34 H 9.909980 2.561310 1.772637 0.000000 35 H 8.162805 3.051400 4.246007 4.686546 0.000000 36 H 9.899760 2.502486 4.719849 4.512907 1.770738 37 H 8.970880 2.478189 4.894800 4.821658 1.768292 38 H 8.713377 4.021779 2.544921 3.482242 3.454397 39 H 10.416469 4.278499 4.487971 4.651809 3.448745 40 H 13.901059 4.516154 6.118426 4.701617 6.456064 41 H 12.881623 5.766061 6.551629 6.204165 5.486911 42 H 11.964032 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596259 5.166210 5.904583 44 H 11.432375 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858971 6.894099 6.664579 46 H 4.584599 5.546139 4.578414 5.999206 3.685718 47 H 2.667720 8.937572 7.673768 8.976735 8.131242 48 H 2.667347 8.015247 6.766846 8.330719 5.952907 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061707 4.609046 2.381088 0.000000 40 H 4.977729 6.181756 5.966491 4.938706 0.000000 41 H 4.436613 6.201640 4.705818 2.493313 4.286128 42 H 6.206949 6.988944 4.556935 5.337549 4.233849 43 H 6.830305 5.665774 6.565506 8.234413 9.341152 44 H 7.102118 8.264602 3.738351 4.569101 6.585329 45 H 7.989546 6.769655 7.381954 9.192498 11.158732 46 H 5.410867 4.803151 4.449764 5.924772 9.460700 47 H 9.690132 8.521489 8.766991 10.624903 13.251727 48 H 7.718261 7.075711 6.508770 7.981343 11.877498 41 42 43 44 45 41 H 0.000000 42 H 6.127828 0.000000 43 H 10.392871 7.468862 0.000000 44 H 5.468297 4.156283 9.291925 0.000000 45 H 11.550386 9.158358 2.244353 10.207828 0.000000 46 H 8.378444 8.120545 4.776501 7.796975 4.282069 47 H 13.082081 11.137495 4.688856 11.499838 2.448299 48 H 10.402240 10.322545 6.323704 9.440449 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900747 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063589269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665427255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 973. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000671 -0.000003249 -0.000002010 2 9 0.000000400 -0.000003334 -0.000000834 3 9 0.000000100 0.000000007 -0.000000532 4 8 -0.000000218 0.000001361 0.000000629 5 7 -0.000000618 -0.000001745 0.000003079 6 7 0.000000269 0.000000126 -0.000001423 7 7 -0.000000764 -0.000000212 0.000003904 8 7 -0.000000934 -0.000002278 0.000005135 9 7 -0.000000402 0.000004817 0.000000373 10 6 -0.000000001 -0.000000299 0.000000047 11 6 0.000000439 -0.000000638 -0.000001890 12 6 -0.000000158 -0.000001830 0.000001343 13 6 0.000000010 -0.000000223 -0.000000119 14 6 0.000000605 0.000001031 -0.000003097 15 6 0.000000473 -0.000001031 -0.000001721 16 6 0.000000236 -0.000001724 -0.000000581 17 6 -0.000000111 0.000001401 0.000000175 18 6 0.000000297 -0.000000658 -0.000001351 19 6 0.000000291 -0.000001704 -0.000000682 20 6 -0.000000097 0.000001507 0.000000012 21 6 -0.000000590 -0.000002837 0.000003603 22 6 0.000000514 -0.000002495 -0.000001604 23 6 0.000000089 -0.000000066 -0.000000371 24 6 0.000000227 0.000000509 -0.000000985 25 6 -0.000001151 -0.000000475 0.000005192 26 6 0.000000238 -0.000000192 -0.000001008 27 6 -0.000000033 0.000002330 -0.000000605 28 6 0.000000080 0.000000918 -0.000000690 29 6 -0.000000148 0.000003449 -0.000000231 30 6 -0.000000107 0.000002755 -0.000000307 31 6 -0.000000322 0.000003883 0.000000101 32 1 0.000000634 -0.000001812 -0.000002370 33 1 -0.000000241 -0.000001626 0.000001648 34 1 0.000000047 -0.000003150 0.000000765 35 1 0.000000403 0.000002192 -0.000002574 36 1 0.000000608 0.000001334 -0.000003181 37 1 0.000000910 0.000000724 -0.000004421 38 1 -0.000000510 0.000001450 0.000001897 39 1 -0.000000277 0.000002604 0.000000467 40 1 0.000000416 -0.000002921 -0.000001016 41 1 -0.000000241 0.000002764 0.000000230 42 1 -0.000000365 -0.000004183 0.000003033 43 1 0.000000593 -0.000003413 -0.000001693 44 1 -0.000001374 0.000000444 0.000006193 45 1 0.000000398 -0.000001602 -0.000001355 46 1 -0.000000076 0.000002863 -0.000000545 47 1 0.000000135 0.000000366 -0.000000716 48 1 -0.000000344 0.000004865 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000081 RMS 0.000000016 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -3.96D-11 DEPred=-2.75D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.25265351D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84482 -0.00000 0.00000 -0.00000 -0.00000 1.84481 D64 -1.29074 -0.00000 0.00000 -0.00000 -0.00000 -1.29075 D65 -2.27493 -0.00000 0.00000 -0.00000 -0.00000 -2.27493 D66 0.87270 -0.00000 0.00000 -0.00000 -0.00000 0.87269 D67 -0.18639 -0.00000 0.00000 -0.00000 -0.00000 -0.18639 D68 2.96124 -0.00000 0.00000 -0.00000 -0.00000 2.96123 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07005 -0.00000 0.00000 -0.00002 -0.00002 -3.07008 D90 0.07124 -0.00000 0.00000 -0.00002 -0.00002 0.07122 D91 0.07353 -0.00000 0.00000 -0.00002 -0.00002 0.07351 D92 -3.06836 -0.00000 0.00000 -0.00002 -0.00002 -3.06838 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.046020D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564424 2.599772 2 9 0 -3.557542 -0.955212 1.729964 3 9 0 -6.923254 -0.957184 -1.512647 4 8 0 -0.782799 0.323029 -1.210281 5 7 0 -2.190484 1.985940 0.815552 6 7 0 1.565191 -1.041340 0.233701 7 7 0 -1.982648 2.729255 -0.292302 8 7 0 -3.806309 3.454627 0.811014 9 7 0 8.667017 0.761010 -1.745554 10 6 0 -1.503979 -0.181565 -0.113330 11 6 0 -0.863017 -1.542977 0.272743 12 6 0 -1.380923 0.814005 1.059683 13 6 0 -2.968599 -0.394080 -0.487068 14 6 0 -0.774499 -2.470702 -0.935652 15 6 0 0.493438 -1.360960 0.887040 16 6 0 -3.929607 -0.773112 0.443004 17 6 0 -3.407210 -0.213331 -1.795955 18 6 0 2.658351 -0.932577 1.061955 19 6 0 -5.260547 -0.969046 0.133869 20 6 0 -4.733952 -0.399438 -2.159452 21 6 0 -3.286288 2.421615 1.449556 22 6 0 2.399021 -1.179752 2.382808 23 6 0 -5.637144 -0.774502 -1.182861 24 6 0 3.955755 -0.572924 0.480567 25 6 0 -2.976695 3.597028 -0.247129 26 6 0 5.120956 -0.528669 1.253761 27 6 0 4.036998 -0.265496 -0.881531 28 6 0 6.333020 -0.185261 0.687642 29 6 0 5.244364 0.078533 -1.459347 30 6 0 6.401082 0.120831 -0.675772 31 6 0 7.651100 0.474172 -1.265735 32 1 0 -1.516349 -1.984673 1.025787 33 1 0 -0.338594 1.115787 1.145187 34 1 0 -1.705205 0.377033 1.998921 35 1 0 -0.101482 -2.047668 -1.677031 36 1 0 -1.756166 -2.607073 -1.386171 37 1 0 -0.393827 -3.444377 -0.632716 38 1 0 -1.026786 1.259153 -1.300719 39 1 0 -2.679457 0.074544 -2.539654 40 1 0 -5.971757 -1.258731 0.891666 41 1 0 -5.066923 -0.258346 -3.176676 42 1 0 -3.653725 1.967967 2.354746 43 1 0 3.073732 -1.158479 3.221078 44 1 0 -3.098701 4.356363 -1.001174 45 1 0 5.086022 -0.768756 2.306800 46 1 0 3.137253 -0.299799 -1.477178 47 1 0 7.227830 -0.154737 1.292007 48 1 0 5.298228 0.315117 -2.512104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433314 0.000000 3 F 8.724050 4.673601 0.000000 4 O 4.518670 4.240064 6.279774 0.000000 5 N 4.941217 3.369774 6.040000 2.975038 0.000000 6 N 2.557699 5.337473 8.666632 3.075653 4.858813 7 N 5.852278 4.488335 6.284001 2.841170 1.350205 8 N 7.008601 4.511434 5.880376 4.799391 2.183564 9 N 9.328494 12.824371 15.686395 9.475092 11.222524 10 C 3.786663 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543390 2.883934 6.361715 2.398238 1.445137 13 C 4.970090 2.361557 4.124099 2.411433 2.822548 14 C 3.954065 4.140959 6.358525 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210158 1.351983 3.580555 3.719849 3.282637 17 C 6.197008 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251725 9.921508 4.310581 5.664773 19 C 6.520910 2.334081 2.340032 4.850404 4.315313 20 C 7.351534 4.101266 2.349995 4.127287 4.583657 21 C 5.785893 3.399290 5.780870 4.212630 1.338865 22 C 1.710317 5.996438 10.105885 5.029177 5.791499 23 C 7.462296 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626058 11.066769 5.110341 6.666052 25 C 6.972027 4.996916 6.157736 4.057082 2.083992 26 C 4.692396 8.702013 12.365259 6.453775 7.744188 27 C 4.963133 8.060561 11.000175 4.866711 6.835977 28 C 6.063432 9.975092 13.459789 7.382096 8.796624 29 C 6.277313 9.418804 12.211735 6.037259 8.005643 30 C 6.748423 10.301438 13.394044 7.206575 8.917269 31 C 8.171208 11.689782 14.646553 8.435435 10.172215 32 H 2.788453 2.392096 6.060858 3.295995 4.032918 33 H 3.236854 3.872031 7.397232 2.524681 2.072516 34 H 3.184675 2.297470 6.429563 3.339570 2.055345 35 H 4.386798 4.974477 6.910336 2.510428 5.181398 36 H 4.820710 3.960290 5.425581 3.092552 5.111946 37 H 3.909478 4.667685 7.042288 3.831217 5.900321 38 H 5.131442 4.526939 6.302808 0.971615 2.522105 39 H 6.390502 4.478958 4.486537 2.329440 3.892292 40 H 6.938938 2.573578 2.603267 5.817683 4.983143 41 H 8.298885 5.180633 2.589078 4.749571 5.408198 42 H 5.648154 2.990750 5.848338 4.863893 2.123798 43 H 2.442509 6.799892 11.062929 6.058435 6.586797 44 H 7.925257 5.990199 6.566779 4.655632 3.121579 45 H 4.421376 8.664797 12.603428 6.928558 7.922103 46 H 4.892393 7.452222 10.082024 3.978185 6.234260 47 H 6.760356 10.823900 14.448639 8.405943 9.670271 48 H 7.097907 9.901188 12.328109 6.218817 8.363357 6 7 8 9 10 6 N 0.000000 7 N 5.203963 0.000000 8 N 7.028515 2.251491 0.000000 9 N 7.589588 10.927090 13.014434 0.000000 10 C 3.206158 2.955339 4.401934 10.344166 0.000000 11 C 2.479791 4.452507 5.824839 10.010167 1.553489 12 C 3.578287 2.420356 3.594053 10.432318 1.543457 13 C 4.636131 3.281045 4.147207 11.760340 1.526419 14 C 2.980707 5.377088 6.881296 10.012099 2.539390 15 C 1.295247 4.924603 6.456275 8.845378 2.526141 16 C 5.505321 4.074052 4.245516 12.877044 2.557949 17 C 5.434140 3.598494 4.517685 12.113581 2.540576 18 C 1.375802 6.064808 7.816800 6.845029 4.389795 19 C 6.826851 4.960209 4.705552 14.159886 3.846171 20 C 6.768931 4.565594 4.953585 13.457486 3.829727 21 C 6.083355 2.197314 1.321087 12.483903 3.520764 22 C 2.309349 6.452564 7.902793 7.752271 4.739250 23 C 7.345168 5.140502 5.021258 14.397342 4.310281 24 C 2.448499 6.838592 8.751000 5.378753 5.505867 25 C 6.509561 1.320303 1.352110 12.077431 4.057655 26 C 3.734543 7.966528 9.785639 4.820136 6.773417 27 C 2.820550 6.749212 8.844291 4.820512 5.594605 28 C 4.865298 8.865947 10.773578 3.501916 7.877825 29 C 4.202004 7.785757 9.923066 3.501749 6.886185 30 C 5.056048 8.788507 10.840460 2.586257 7.930812 31 C 6.448516 9.941934 12.019493 1.159565 9.250594 32 H 3.318610 4.916901 5.905593 10.905047 2.132824 33 H 3.018012 2.715248 4.196057 9.464845 2.150607 34 H 3.977847 3.295395 3.911182 11.034107 2.194111 35 H 2.727892 5.317448 7.084586 9.207603 2.809715 36 H 4.013343 5.451995 6.765717 10.959739 2.750784 37 H 3.219164 6.383883 7.831069 10.051000 3.485418 38 H 3.790126 2.022814 4.123745 9.716782 1.926986 39 H 5.191699 3.547341 4.890985 11.394925 2.708208 40 H 7.568736 5.763576 5.187621 15.010929 4.704396 41 H 7.498579 5.172826 5.592583 13.845877 4.699421 42 H 6.386850 3.221634 2.148615 13.041085 3.915775 43 H 3.348707 7.281847 8.626941 7.722482 5.747005 44 H 7.239613 2.096557 2.144263 12.325291 4.891237 45 H 4.094911 8.304066 9.957304 5.620079 7.044852 46 H 2.438928 6.065681 8.218552 5.636988 4.838915 47 H 5.828512 9.780611 11.619427 3.483766 8.844218 48 H 4.828559 7.985407 10.187847 3.483556 7.229857 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803965 2.431742 4.633044 6.126275 21 C 4.793237 2.523257 3.432139 5.994420 5.376860 22 C 3.901948 4.473668 6.137167 4.769692 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544283 6.993924 5.289853 3.574054 25 C 5.581896 3.464025 3.998322 6.491616 6.157094 26 C 6.148101 6.641903 8.275838 6.581900 4.716049 27 C 5.193694 5.855553 7.017872 5.293049 4.109099 28 C 7.334745 7.787288 9.377828 7.640363 5.960096 29 C 6.552063 7.126069 8.283807 6.557406 5.490808 30 C 7.512329 8.003243 9.385716 7.633646 6.287953 31 C 8.884030 9.332764 10.683547 8.931515 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222177 2.678753 1.088685 3.432347 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897206 2.125164 3.560894 4.885710 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587629 5.716928 3.413998 5.323684 6.974751 42 H 4.944645 2.859099 3.758267 6.230445 5.516782 43 H 4.933407 5.329753 7.130527 5.814569 3.485204 44 H 6.436098 4.443669 4.779952 7.212144 7.011177 45 H 6.334657 6.773612 8.533640 6.910559 4.843373 46 H 4.539811 5.300013 6.186327 4.506426 3.702074 47 H 8.272117 8.666203 10.353239 8.623423 6.853540 48 H 7.012049 7.590626 8.540735 6.864692 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410760 4.182212 6.836634 4.138275 4.804062 22 C 6.631721 7.218612 1.368576 7.985681 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887992 7.715252 1.466499 9.231323 9.083546 25 C 4.525753 4.135582 7.347433 5.119587 4.766201 26 C 9.090092 9.062551 2.502870 10.451014 10.430050 27 C 8.091900 7.500342 2.474430 9.379251 8.864569 28 C 10.282360 10.051921 3.768526 11.633218 11.429334 29 C 9.407761 8.663038 3.750570 10.676558 10.014260 30 C 10.429474 9.877706 4.258803 11.740398 11.245487 31 C 11.772352 11.092340 5.685475 13.067225 12.447949 32 H 2.762486 3.830826 4.305384 3.980707 4.797050 33 H 4.117812 4.453457 3.631033 5.440121 5.704009 34 H 2.948164 4.200765 4.651193 4.234478 5.202719 35 H 4.557804 3.782429 4.045015 5.573036 4.940564 36 H 3.381293 2.936643 5.318385 4.156241 3.786665 37 H 4.560106 4.568726 4.300795 5.513607 5.517179 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353264 4.695439 7.065888 4.017489 5.210516 43 H 7.544067 8.250244 2.210291 8.889710 9.512422 44 H 5.393289 4.648543 8.085359 5.858488 5.160745 45 H 9.206265 9.448603 2.733143 10.574178 10.794244 46 H 7.338367 6.552793 2.660254 8.577086 7.901348 47 H 11.206765 11.074431 4.640916 12.568371 12.452176 48 H 9.750376 8.750816 4.615148 10.960746 10.063776 21 22 23 24 25 21 C 0.000000 22 C 6.794376 0.000000 23 C 4.761440 8.801033 0.000000 24 C 7.896416 2.531834 9.738138 0.000000 25 C 2.087146 7.657188 5.202294 8.122617 0.000000 26 C 8.912029 3.017878 11.033326 1.399100 9.211189 27 C 8.141563 3.764936 9.692209 1.398722 8.032027 28 C 9.995368 4.397607 12.129749 2.417551 10.092091 29 C 9.312560 4.943826 10.918394 2.418300 9.024140 30 C 10.181148 5.202204 12.082121 2.792497 10.010515 31 C 11.436423 6.605427 13.347040 4.219189 11.123840 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780971 6.088320 4.662070 3.880037 34 H 2.642337 4.406316 5.187477 5.937531 4.126717 35 H 6.316092 4.846451 5.701641 4.826103 6.494156 36 H 5.972464 5.788612 4.296701 6.344172 6.424794 37 H 6.863821 4.692751 5.909591 5.329494 7.510078 38 H 3.744420 5.590419 5.040342 5.599571 3.221469 39 H 4.668060 7.182954 3.362987 7.318947 4.213302 40 H 4.589982 8.502921 2.156410 9.959660 5.817701 41 H 5.635146 9.353992 2.137023 9.740796 5.274013 42 H 1.077115 6.822365 4.895892 8.238499 3.143558 43 H 7.510340 1.076282 9.768392 2.937897 8.441029 44 H 3.128021 8.504402 5.727345 8.732627 1.077061 45 H 9.000495 2.719314 11.276705 2.156614 9.517880 46 H 7.565299 4.027257 8.792157 2.139464 7.353819 47 H 10.826315 5.055482 13.115512 3.397027 10.980757 48 H 9.686382 5.882194 11.069621 3.398078 9.185609 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798952 6.118259 8.060076 7.492660 8.367447 33 H 5.702868 5.016107 6.812672 6.247312 7.051884 34 H 6.926184 6.456217 8.163864 7.768219 8.539995 35 H 6.178249 4.575584 7.103735 5.757272 6.927355 36 H 7.654006 6.268843 8.694872 7.498350 8.630575 37 H 6.517130 5.458883 7.590497 6.699508 7.673549 38 H 6.893214 5.304920 7.759294 6.383286 7.540528 39 H 8.694844 6.926454 9.576412 7.997126 9.269973 40 H 11.122607 10.213027 12.353198 11.537630 12.547797 41 H 11.112818 9.388776 12.037317 10.458745 11.743656 42 H 9.189145 8.637654 10.351362 9.863734 10.662791 43 H 2.908286 4.307749 4.241275 5.305490 5.281415 44 H 9.824003 8.502593 10.603575 9.387038 10.406320 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370150 3.318767 0.000000 34 H 9.909987 2.561310 1.772637 0.000000 35 H 8.162804 3.051400 4.246008 4.686546 0.000000 36 H 9.899759 2.502486 4.719849 4.512907 1.770738 37 H 8.970875 2.478189 4.894801 4.821658 1.768292 38 H 8.713387 4.021779 2.544920 3.482242 3.454397 39 H 10.416476 4.278499 4.487971 4.651809 3.448747 40 H 13.901063 4.516153 6.118426 4.701617 6.456063 41 H 12.881630 5.766062 6.551629 6.204164 5.486913 42 H 11.964045 4.685923 3.630336 2.540554 6.708128 43 H 6.614329 5.154682 4.596256 5.166207 5.904584 44 H 11.432393 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834527 5.858951 6.894083 6.664588 46 H 4.584599 5.546138 4.578449 5.999230 3.685701 47 H 2.667720 8.937573 7.673758 8.976727 8.131248 48 H 2.667347 8.015246 6.766876 8.330741 5.952896 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061708 4.609047 2.381088 0.000000 40 H 4.977728 6.181754 5.966492 4.938706 0.000000 41 H 4.436613 6.201641 4.705818 2.493313 4.286128 42 H 6.206947 6.988943 4.556934 5.337546 4.233847 43 H 6.830306 5.665776 6.565503 8.234413 9.341150 44 H 7.102117 8.264601 3.738351 4.569098 6.585330 45 H 7.989555 6.769672 7.381940 9.192494 11.158726 46 H 5.410855 4.803126 4.449797 5.924788 9.460711 47 H 9.690138 8.521499 8.766983 10.624902 13.251724 48 H 7.718250 7.075690 6.508798 7.981359 11.877508 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392870 7.468860 0.000000 44 H 5.468294 4.156283 9.291922 0.000000 45 H 11.550382 9.158337 2.244349 10.207803 0.000000 46 H 8.378456 8.120579 4.776503 7.797022 4.282069 47 H 13.082080 11.137483 4.688854 11.499824 2.448299 48 H 10.402253 10.322577 6.323705 9.440497 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900750 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4061691458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3663529438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2600 2149. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000631 -0.000003206 -0.000002048 2 9 0.000000403 -0.000003341 -0.000000808 3 9 0.000000112 0.000000010 -0.000000531 4 8 -0.000000233 0.000001406 0.000000614 5 7 -0.000000541 -0.000001701 0.000002950 6 7 0.000000266 0.000000162 -0.000001391 7 7 -0.000000928 -0.000000197 0.000003901 8 7 -0.000000951 -0.000002154 0.000005074 9 7 -0.000000358 0.000004848 0.000000348 10 6 0.000000025 -0.000000293 0.000000044 11 6 0.000000464 -0.000000630 -0.000001849 12 6 -0.000000137 -0.000001831 0.000001366 13 6 0.000000069 -0.000000205 -0.000000135 14 6 0.000000600 0.000001028 -0.000003077 15 6 0.000000444 -0.000001089 -0.000001718 16 6 0.000000246 -0.000001725 -0.000000527 17 6 -0.000000139 0.000001398 0.000000126 18 6 0.000000350 -0.000000644 -0.000001340 19 6 0.000000213 -0.000001703 -0.000000717 20 6 -0.000000105 0.000001497 0.000000024 21 6 -0.000000589 -0.000002931 0.000003688 22 6 0.000000526 -0.000002529 -0.000001643 23 6 0.000000113 -0.000000056 -0.000000390 24 6 0.000000170 0.000000500 -0.000001002 25 6 -0.000001008 -0.000000538 0.000005164 26 6 0.000000285 -0.000000208 -0.000001025 27 6 -0.000000013 0.000002362 -0.000000605 28 6 0.000000102 0.000000920 -0.000000821 29 6 -0.000000064 0.000003479 -0.000000153 30 6 -0.000000055 0.000002770 -0.000000310 31 6 -0.000000501 0.000003815 0.000000192 32 1 0.000000630 -0.000001814 -0.000002368 33 1 -0.000000253 -0.000001633 0.000001645 34 1 0.000000036 -0.000003167 0.000000794 35 1 0.000000411 0.000002199 -0.000002589 36 1 0.000000597 0.000001330 -0.000003190 37 1 0.000000912 0.000000720 -0.000004424 38 1 -0.000000509 0.000001422 0.000001895 39 1 -0.000000271 0.000002599 0.000000469 40 1 0.000000422 -0.000002915 -0.000001007 41 1 -0.000000234 0.000002756 0.000000248 42 1 -0.000000402 -0.000004209 0.000003092 43 1 0.000000605 -0.000003413 -0.000001686 44 1 -0.000001384 0.000000435 0.000006214 45 1 0.000000393 -0.000001640 -0.000001335 46 1 -0.000000095 0.000002889 -0.000000543 47 1 0.000000113 0.000000333 -0.000000722 48 1 -0.000000365 0.000004893 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000038 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= 1.18D-11 DEPred=-2.05D-12 R=-5.78D+00 Trust test=-5.78D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.81015820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23646 -0.00000 0.00000 0.00001 0.00001 -2.23645 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00001 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00001 0.00001 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00001 0.00001 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84481 0.00000 0.00000 0.00002 0.00002 1.84483 D64 -1.29075 0.00000 0.00000 0.00002 0.00002 -1.29073 D65 -2.27493 0.00000 0.00000 0.00002 0.00002 -2.27491 D66 0.87269 0.00000 0.00000 0.00002 0.00002 0.87271 D67 -0.18639 0.00000 0.00000 0.00002 0.00002 -0.18637 D68 2.96123 0.00000 0.00000 0.00002 0.00002 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07008 0.00000 0.00000 0.00008 0.00008 -3.06999 D90 0.07122 0.00000 0.00000 0.00008 0.00008 0.07130 D91 0.07351 0.00000 0.00000 0.00009 0.00009 0.07359 D92 -3.06838 0.00000 0.00000 0.00009 0.00009 -3.06830 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00001 -0.00001 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000391 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.020544D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564437 2.599785 2 9 0 -3.557544 -0.955179 1.729973 3 9 0 -6.923254 -0.957185 -1.512640 4 8 0 -0.782794 0.323002 -1.210291 5 7 0 -2.190469 1.985944 0.815524 6 7 0 1.565186 -1.041342 0.233714 7 7 0 -1.982635 2.729243 -0.292342 8 7 0 -3.806280 3.454647 0.810980 9 7 0 8.666991 0.761065 -1.745553 10 6 0 -1.503976 -0.181575 -0.113332 11 6 0 -0.863021 -1.542986 0.272759 12 6 0 -1.380913 0.814008 1.059668 13 6 0 -2.968597 -0.394088 -0.487067 14 6 0 -0.774506 -2.470726 -0.935625 15 6 0 0.493435 -1.360968 0.887054 16 6 0 -3.929607 -0.773097 0.443011 17 6 0 -3.407206 -0.213359 -1.795957 18 6 0 2.658348 -0.932586 1.061965 19 6 0 -5.260548 -0.969029 0.133878 20 6 0 -4.733948 -0.399464 -2.159453 21 6 0 -3.286264 2.421638 1.449531 22 6 0 2.399022 -1.179768 2.382818 23 6 0 -5.637143 -0.774506 -1.182856 24 6 0 3.955748 -0.572923 0.480575 25 6 0 -2.976673 3.597026 -0.247171 26 6 0 5.120969 -0.528765 1.253743 27 6 0 4.036965 -0.265389 -0.881501 28 6 0 6.333028 -0.185343 0.687623 29 6 0 5.244327 0.078655 -1.459318 30 6 0 6.401065 0.120859 -0.675768 31 6 0 7.651077 0.474215 -1.265733 32 1 0 -1.516356 -1.984669 1.025807 33 1 0 -0.338582 1.115786 1.145167 34 1 0 -1.705196 0.377049 1.998912 35 1 0 -0.101488 -2.047703 -1.677009 36 1 0 -1.756173 -2.607100 -1.386143 37 1 0 -0.393837 -3.444398 -0.632677 38 1 0 -1.026779 1.259125 -1.300741 39 1 0 -2.679450 0.074498 -2.539661 40 1 0 -5.971761 -1.258696 0.891680 41 1 0 -5.066918 -0.258389 -3.176679 42 1 0 -3.653700 1.968004 2.354729 43 1 0 3.073734 -1.158492 3.221086 44 1 0 -3.098678 4.356352 -1.001226 45 1 0 5.086055 -0.768944 2.306763 46 1 0 3.137205 -0.299621 -1.477128 47 1 0 7.227855 -0.154894 1.291967 48 1 0 5.298171 0.315324 -2.512057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433324 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518681 4.240063 6.279773 0.000000 5 N 4.941236 3.369765 6.040001 2.975038 0.000000 6 N 2.557699 5.337469 8.666628 3.075645 4.858798 7 N 5.852299 4.488325 6.283995 2.841169 1.350205 8 N 7.008619 4.511428 5.880391 4.799396 2.183564 9 N 9.328493 12.824353 15.686375 9.475064 11.222472 10 C 3.786672 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119206 6.344859 2.384907 3.809207 12 C 3.543407 2.883930 6.361716 2.398239 1.445137 13 C 4.970097 2.361557 4.124099 2.411432 2.822548 14 C 3.954058 4.140966 6.358526 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210166 1.351983 3.580556 3.719848 3.282633 17 C 6.197013 3.606257 3.605016 2.741938 3.624530 18 C 2.533473 6.251724 9.921506 4.310580 5.664766 19 C 6.520916 2.334081 2.340032 4.850404 4.315309 20 C 7.351538 4.101266 2.349995 4.127286 4.583661 21 C 5.785910 3.399285 5.780882 4.212634 1.338865 22 C 1.710317 5.996443 10.105888 5.029185 5.791509 23 C 7.462301 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626052 11.066763 5.110331 6.666032 25 C 6.972047 4.996908 6.157739 4.057085 2.083992 26 C 4.692398 8.702024 12.365263 6.453789 7.744219 27 C 4.963130 8.060532 11.000151 4.866661 6.835886 28 C 6.063434 9.975097 13.459789 7.382101 8.796639 29 C 6.277311 9.418775 12.211708 6.037210 8.005551 30 C 6.748423 10.301424 13.394029 7.206553 8.917228 31 C 8.171207 11.689765 14.646535 8.435408 10.172167 32 H 2.788452 2.392101 6.060856 3.295996 4.032916 33 H 3.236876 3.872029 7.397232 2.524681 2.072517 34 H 3.184691 2.297467 6.429565 3.339570 2.055345 35 H 4.386793 4.974481 6.910336 2.510427 5.181397 36 H 4.820703 3.960298 5.425582 3.092553 5.111947 37 H 3.909463 4.667694 7.042290 3.831217 5.900321 38 H 5.131458 4.526935 6.302804 0.971615 2.522106 39 H 6.390507 4.478958 4.486537 2.329439 3.892299 40 H 6.938943 2.573578 2.603267 5.817682 4.983137 41 H 8.298888 5.180633 2.589078 4.749570 5.408204 42 H 5.648167 2.990747 5.848355 4.863897 2.123798 43 H 2.442510 6.799897 11.062932 6.058444 6.586809 44 H 7.925277 5.990190 6.566780 4.655635 3.121579 45 H 4.421379 8.664824 12.603443 6.928593 7.922184 46 H 4.892387 7.452175 10.081988 3.978096 6.234113 47 H 6.760359 10.823915 14.448646 8.405961 9.670316 48 H 7.097904 9.901146 12.328071 6.218745 8.363223 6 7 8 9 10 6 N 0.000000 7 N 5.203948 0.000000 8 N 7.028499 2.251491 0.000000 9 N 7.589585 10.927034 13.014366 0.000000 10 C 3.206149 2.955337 4.401939 10.344142 0.000000 11 C 2.479790 4.452506 5.824842 10.010162 1.553489 12 C 3.578271 2.420356 3.594054 10.432279 1.543457 13 C 4.636124 3.281041 4.147215 11.760317 1.526419 14 C 2.980713 5.377087 6.881302 10.012109 2.539390 15 C 1.295247 4.924603 6.456274 8.845375 2.526140 16 C 5.505317 4.074043 4.245519 12.877024 2.557949 17 C 5.434133 3.598495 4.517704 12.113557 2.540576 18 C 1.375802 6.064804 7.816790 6.845028 4.389792 19 C 6.826847 4.960201 4.705557 14.159867 3.846171 20 C 6.768925 4.565593 4.953605 13.457463 3.829727 21 C 6.083339 2.197314 1.321087 12.483844 3.520768 22 C 2.309349 6.452578 7.902800 7.752271 4.739256 23 C 7.345163 5.140496 5.021272 14.397321 4.310281 24 C 2.448498 6.838574 8.750975 5.378752 5.505857 25 C 6.509547 1.320303 1.352110 12.077364 4.057657 26 C 3.734540 7.966567 9.785673 4.820136 6.773428 27 C 2.820550 6.749112 8.844188 4.820511 5.594563 28 C 4.865294 8.865968 10.773593 3.501916 7.877828 29 C 4.202003 7.785655 9.922956 3.501749 6.886144 30 C 5.056045 8.788464 10.840408 2.586257 7.930793 31 C 6.448513 9.941883 12.019431 1.159565 9.250572 32 H 3.318611 4.916899 5.905595 10.905046 2.132823 33 H 3.017993 2.715250 4.196055 9.464800 2.150606 34 H 3.977833 3.295395 3.911182 11.034072 2.194111 35 H 2.727898 5.317445 7.084590 9.207611 2.809714 36 H 4.013348 5.451994 6.765726 10.959747 2.750786 37 H 3.219174 6.383882 7.831074 10.051021 3.485418 38 H 3.790117 2.022814 4.123749 9.716743 1.926986 39 H 5.191690 3.547346 4.891006 11.394898 2.708207 40 H 7.568734 5.763566 5.187622 15.010912 4.704396 41 H 7.498573 5.172828 5.592608 13.845853 4.699421 42 H 6.386833 3.221634 2.148615 13.041028 3.915779 43 H 3.348707 7.281863 8.626950 7.722482 5.747011 44 H 7.239600 2.096558 2.144263 12.325220 4.891239 45 H 4.094905 8.304157 9.957394 5.620080 7.044882 46 H 2.438929 6.065516 8.218390 5.636988 4.838846 47 H 5.828508 9.780665 11.619478 3.483766 8.844232 48 H 4.828559 7.985253 10.187686 3.483555 7.229799 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848210 2.482216 0.000000 16 C 3.166333 3.065128 1.390048 3.838912 4.483979 17 C 3.538414 3.649102 1.392205 3.573092 4.871401 18 C 3.659982 4.400707 5.861056 4.259193 2.213810 19 C 4.436999 4.368967 2.443189 4.850103 5.816288 20 C 4.712470 4.803967 2.431742 4.633040 6.126273 21 C 4.793239 2.523257 3.432147 5.994424 5.376858 22 C 3.901949 4.473676 6.137171 4.769687 2.429281 23 C 5.049913 5.066339 2.783879 5.155922 6.497111 24 C 4.919831 5.544266 6.993916 5.289856 3.574053 25 C 5.581897 3.464025 3.998325 6.491620 6.157095 26 C 6.148098 6.641926 8.275847 6.581882 4.716047 27 C 5.193692 5.855480 7.017837 5.293080 4.109098 28 C 7.334741 7.787298 9.377830 7.640350 5.960094 29 C 6.552061 7.125997 8.283771 6.557434 5.490806 30 C 7.512325 8.003211 9.385699 7.633653 6.287950 31 C 8.884026 9.332727 10.683527 8.931523 7.696378 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015113 35 H 2.153199 4.161217 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994369 1.088450 2.727181 38 H 3.217847 2.427977 2.676907 3.756160 3.736627 39 H 3.718249 3.897210 2.125164 3.560886 4.885707 40 H 5.153941 5.039861 3.415770 5.640879 6.466006 41 H 5.587625 5.716931 3.413997 5.323679 6.974749 42 H 4.944648 2.859099 3.758277 6.230450 5.516779 43 H 4.933408 5.329763 7.130532 5.814564 3.485205 44 H 6.436100 4.443670 4.779954 7.212148 7.011178 45 H 6.334652 6.773674 8.533663 6.910522 4.843369 46 H 4.539809 5.299896 6.186272 4.506485 3.702072 47 H 8.272113 8.666235 10.353251 8.623400 6.853538 48 H 7.012047 7.590525 8.540685 6.864738 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743585 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410763 4.182228 6.836624 4.138280 4.804078 22 C 6.631725 7.218614 1.368576 7.985685 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715243 1.466499 9.231317 9.083538 25 C 4.525750 4.135593 7.347427 5.119584 4.766211 26 C 9.090100 9.062556 2.502870 10.451021 10.430054 27 C 8.091871 7.500308 2.474429 9.379225 8.864540 28 C 10.282362 10.051921 3.768525 11.633220 11.429333 29 C 9.407731 8.663002 3.750569 10.676531 10.014228 30 C 10.429459 9.877687 4.258802 11.740383 11.245469 31 C 11.772334 11.092318 5.685474 13.067208 12.447928 32 H 2.762487 3.830823 4.305384 3.980708 4.797046 33 H 4.117810 4.453458 3.631024 5.440120 5.704011 34 H 2.948164 4.200768 4.651185 4.234479 5.202722 35 H 4.557806 3.782425 4.045017 5.573038 4.940560 36 H 3.381299 2.936640 5.318385 4.156246 3.786662 37 H 4.560112 4.568722 4.300796 5.513613 5.517176 38 H 3.949304 2.842513 4.895522 4.994757 4.151073 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402921 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353272 4.695455 7.065876 4.017500 5.210535 43 H 7.544072 8.250248 2.210291 8.889714 9.512425 44 H 5.393284 4.648553 8.085355 5.858484 5.160754 45 H 9.206289 9.448622 2.733142 10.574198 10.794260 46 H 7.338320 6.552740 2.660253 8.577045 7.901303 47 H 11.206778 11.074440 4.640916 12.568381 12.452183 48 H 9.750332 8.750765 4.615147 10.960706 10.063730 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761452 8.801035 0.000000 24 C 7.896392 2.531834 9.738131 0.000000 25 C 2.087147 7.657200 5.202297 8.122596 0.000000 26 C 8.912058 3.017882 11.033331 1.399100 9.211228 27 C 8.141468 3.764933 9.692182 1.398722 8.031921 28 C 9.995380 4.397610 12.129749 2.417550 10.092111 29 C 9.312462 4.943824 10.918366 2.418300 9.024028 30 C 10.181101 5.202204 12.082106 2.792497 10.010465 31 C 11.436369 6.605427 13.347021 4.219188 11.123780 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238319 3.780982 6.088320 4.662048 3.880037 34 H 2.642336 4.406321 5.187479 5.937515 4.126717 35 H 6.316095 4.846448 5.701640 4.826107 6.494158 36 H 5.972472 5.788609 4.296703 6.344175 6.424800 37 H 6.863825 4.692741 5.909592 5.329502 7.510081 38 H 3.744423 5.590431 5.040338 5.599559 3.221472 39 H 4.668076 7.182956 3.362987 7.318936 4.213319 40 H 4.589984 8.502925 2.156410 9.959655 5.817694 41 H 5.635165 9.353994 2.137022 9.740787 5.274027 42 H 1.077115 6.822368 4.895908 8.238474 3.143558 43 H 7.510348 1.076282 9.768395 2.937898 8.441043 44 H 3.128021 8.504415 5.727347 8.732606 1.077061 45 H 9.000577 2.719321 11.276722 2.156613 9.517976 46 H 7.565152 4.027252 8.792116 2.139464 7.353649 47 H 10.826358 5.055487 13.115520 3.397027 10.980813 48 H 9.686241 5.882191 11.069580 3.398077 9.185441 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798948 6.118261 8.060073 7.492662 8.367446 33 H 5.702898 5.016019 6.812684 6.247228 7.051846 34 H 6.926204 6.456154 8.163872 7.768156 8.539965 35 H 6.178231 4.575617 7.103722 5.757301 6.927362 36 H 7.653990 6.268870 8.694860 7.498375 8.630581 37 H 6.517100 5.458940 7.590478 6.699562 7.673566 38 H 6.893240 5.304848 7.759307 6.383214 7.540498 39 H 8.694848 6.926417 9.576411 7.997087 9.269952 40 H 11.122614 10.213003 12.353200 11.537604 12.547784 41 H 11.112821 9.388748 12.037314 10.458714 11.743637 42 H 9.189170 8.637567 10.351371 9.863643 10.662746 43 H 2.908293 4.307745 4.241280 5.305487 5.281415 44 H 9.824045 8.502484 10.603597 9.386920 10.406269 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370108 3.318767 0.000000 34 H 9.909954 2.561309 1.772638 0.000000 35 H 8.162811 3.051400 4.246005 4.686544 0.000000 36 H 9.899766 2.502485 4.719849 4.512908 1.770738 37 H 8.970894 2.478190 4.894799 4.821657 1.768292 38 H 8.713352 4.021779 2.544922 3.482243 3.454396 39 H 10.416451 4.278495 4.487973 4.651812 3.448738 40 H 13.901047 4.516155 6.118425 4.701617 6.456067 41 H 12.881608 5.766057 6.551631 6.204168 5.486907 42 H 11.963993 4.685925 3.630333 2.540553 6.708131 43 H 6.614329 5.154682 4.596269 5.166215 5.904581 44 H 11.432330 6.842598 4.767222 5.174695 7.102939 45 H 4.570286 6.834520 5.859027 6.894139 6.664553 46 H 4.584599 5.546143 4.578308 5.999132 3.685767 47 H 2.667719 8.937569 7.673796 8.976755 8.131225 48 H 2.667346 8.015250 6.766758 8.330654 5.952942 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061701 4.609039 2.381089 0.000000 40 H 4.977735 6.181762 5.966487 4.938706 0.000000 41 H 4.436608 6.201636 4.705817 2.493313 4.286128 42 H 6.206956 6.988948 4.556938 5.337563 4.233854 43 H 6.830302 5.665766 6.565517 8.234416 9.341154 44 H 7.102122 8.264605 3.738354 4.569114 6.585322 45 H 7.989522 6.769607 7.381998 9.192512 11.158746 46 H 5.410905 4.803226 4.449670 5.924729 9.460673 47 H 9.690116 8.521460 8.767016 10.624909 13.251734 48 H 7.718291 7.075771 6.508690 7.981303 11.877471 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392873 7.468864 0.000000 44 H 5.468308 4.156283 9.291938 0.000000 45 H 11.550396 9.158411 2.244364 10.207904 0.000000 46 H 8.378413 8.120445 4.776495 7.796845 4.282069 47 H 13.082085 11.137522 4.688862 11.499885 2.448300 48 H 10.402208 10.322449 6.323701 9.440317 4.943850 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900738 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4069156012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670994019 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 416. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3391 3103. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 416. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2790 2597. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 5 cycles NFock= 5 Conv=0.13D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000716 -0.000003432 -0.000002035 2 9 0.000000415 -0.000003330 -0.000000833 3 9 0.000000154 0.000000008 -0.000000496 4 8 -0.000000216 0.000001334 0.000000682 5 7 -0.000000331 -0.000001770 0.000002847 6 7 0.000000375 0.000000062 -0.000001401 7 7 -0.000000759 -0.000000071 0.000004114 8 7 -0.000001040 -0.000002093 0.000005021 9 7 -0.000000357 0.000004831 0.000000349 10 6 0.000000021 -0.000000254 -0.000000049 11 6 0.000000417 -0.000000565 -0.000001790 12 6 -0.000000274 -0.000001800 0.000001255 13 6 0.000000039 -0.000000222 -0.000000145 14 6 0.000000610 0.000000992 -0.000003115 15 6 0.000000338 -0.000000938 -0.000001677 16 6 0.000000163 -0.000001777 -0.000000536 17 6 -0.000000133 0.000001405 0.000000152 18 6 0.000000382 -0.000000706 -0.000001337 19 6 0.000000352 -0.000001700 -0.000000636 20 6 -0.000000134 0.000001501 0.000000045 21 6 -0.000000651 -0.000002799 0.000003619 22 6 0.000000512 -0.000002327 -0.000001722 23 6 0.000000030 -0.000000052 -0.000000479 24 6 0.000000140 0.000000466 -0.000000950 25 6 -0.000001154 -0.000000726 0.000005215 26 6 0.000000229 -0.000000193 -0.000001035 27 6 -0.000000032 0.000002330 -0.000000602 28 6 0.000000119 0.000000898 -0.000000608 29 6 -0.000000267 0.000003449 -0.000000280 30 6 -0.000000118 0.000002727 -0.000000261 31 6 -0.000000283 0.000003910 0.000000080 32 1 0.000000655 -0.000001802 -0.000002419 33 1 -0.000000258 -0.000001625 0.000001654 34 1 0.000000046 -0.000003157 0.000000798 35 1 0.000000434 0.000002199 -0.000002600 36 1 0.000000603 0.000001341 -0.000003179 37 1 0.000000907 0.000000720 -0.000004415 38 1 -0.000000514 0.000001414 0.000001926 39 1 -0.000000288 0.000002602 0.000000478 40 1 0.000000392 -0.000002923 -0.000001023 41 1 -0.000000229 0.000002765 0.000000230 42 1 -0.000000374 -0.000004200 0.000003151 43 1 0.000000585 -0.000003391 -0.000001673 44 1 -0.000001366 0.000000399 0.000006245 45 1 0.000000411 -0.000001597 -0.000001350 46 1 -0.000000045 0.000002863 -0.000000546 47 1 0.000000116 0.000000370 -0.000000723 48 1 -0.000000341 0.000004864 0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000034 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -1.96D-11 DEPred=-3.02D-11 R= 6.47D-01 Trust test= 6.47D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.87262512D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13147 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23645 0.00000 0.00000 -0.00001 -0.00001 -2.23646 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27491 -0.00000 0.00000 -0.00001 -0.00001 -2.27492 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18637 -0.00000 0.00000 -0.00001 -0.00001 -0.18638 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06999 -0.00000 0.00000 -0.00003 -0.00003 -3.07002 D90 0.07130 -0.00000 0.00000 -0.00003 -0.00003 0.07127 D91 0.07359 -0.00000 0.00000 -0.00003 -0.00003 0.07356 D92 -3.06830 -0.00000 0.00000 -0.00003 -0.00003 -3.06833 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 -0.00000 0.00740 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000154 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.248649D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564430 2.599781 2 9 0 -3.557544 -0.955195 1.729969 3 9 0 -6.923252 -0.957185 -1.512645 4 8 0 -0.782795 0.323014 -1.210284 5 7 0 -2.190475 1.985943 0.815537 6 7 0 1.565189 -1.041342 0.233710 7 7 0 -1.982637 2.729250 -0.292323 8 7 0 -3.806296 3.454635 0.810989 9 7 0 8.667001 0.761041 -1.745557 10 6 0 -1.503977 -0.181570 -0.113329 11 6 0 -0.863019 -1.542982 0.272754 12 6 0 -1.380918 0.814007 1.059677 13 6 0 -2.968597 -0.394084 -0.487067 14 6 0 -0.774503 -2.470716 -0.935634 15 6 0 0.493436 -1.360964 0.887050 16 6 0 -3.929607 -0.773105 0.443007 17 6 0 -3.407207 -0.213346 -1.795956 18 6 0 2.658349 -0.932582 1.061962 19 6 0 -5.260547 -0.969038 0.133873 20 6 0 -4.733948 -0.399452 -2.159453 21 6 0 -3.286278 2.421627 1.449538 22 6 0 2.399023 -1.179759 2.382815 23 6 0 -5.637143 -0.774505 -1.182860 24 6 0 3.955751 -0.572924 0.480571 25 6 0 -2.976682 3.597026 -0.247155 26 6 0 5.120965 -0.528729 1.253749 27 6 0 4.036978 -0.265432 -0.881513 28 6 0 6.333026 -0.185313 0.687628 29 6 0 5.244341 0.078606 -1.459331 30 6 0 6.401072 0.120846 -0.675772 31 6 0 7.651086 0.474197 -1.265737 32 1 0 -1.516353 -1.984670 1.025800 33 1 0 -0.338588 1.115786 1.145179 34 1 0 -1.705202 0.377043 1.998917 35 1 0 -0.101484 -2.047688 -1.677016 36 1 0 -1.756170 -2.607087 -1.386153 37 1 0 -0.393834 -3.444389 -0.632690 38 1 0 -1.026780 1.259137 -1.300729 39 1 0 -2.679452 0.074520 -2.539657 40 1 0 -5.971759 -1.258713 0.891671 41 1 0 -5.066918 -0.258369 -3.176678 42 1 0 -3.653717 1.967986 2.354731 43 1 0 3.073734 -1.158483 3.221084 44 1 0 -3.098686 4.356355 -1.001207 45 1 0 5.086044 -0.768872 2.306776 46 1 0 3.137223 -0.299690 -1.477148 47 1 0 7.227847 -0.154835 1.291980 48 1 0 5.298192 0.315242 -2.512077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518675 4.240064 6.279773 0.000000 5 N 4.941229 3.369771 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666630 3.075648 4.858806 7 N 5.852289 4.488333 6.284001 2.841170 1.350205 8 N 7.008613 4.511431 5.880379 4.799391 2.183564 9 N 9.328493 12.824361 15.686381 9.475073 11.222494 10 C 3.786669 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344859 2.384906 3.809208 12 C 3.543401 2.883932 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822549 14 C 3.954061 4.140961 6.358525 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977139 4.290721 16 C 5.210164 1.351983 3.580555 3.719849 3.282637 17 C 6.197012 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251726 9.921507 4.310579 5.664770 19 C 6.520915 2.334081 2.340032 4.850404 4.315312 20 C 7.351537 4.101266 2.349995 4.127287 4.583659 21 C 5.785905 3.399287 5.780872 4.212630 1.338865 22 C 1.710317 5.996442 10.105888 5.029180 5.791505 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626056 11.066765 5.110334 6.666041 25 C 6.972039 4.996913 6.157736 4.057082 2.083992 26 C 4.692397 8.702022 12.365262 6.453782 7.744209 27 C 4.963131 8.060544 11.000159 4.866679 6.835923 28 C 6.063433 9.975097 13.459789 7.382098 8.796635 29 C 6.277312 9.418787 12.211717 6.037228 8.005589 30 C 6.748423 10.301431 13.394033 7.206561 8.917246 31 C 8.171207 11.689773 14.646541 8.435418 10.172188 32 H 2.788453 2.392098 6.060858 3.295995 4.032917 33 H 3.236866 3.872030 7.397232 2.524681 2.072516 34 H 3.184686 2.297469 6.429564 3.339570 2.055345 35 H 4.386794 4.974478 6.910336 2.510428 5.181398 36 H 4.820707 3.960292 5.425580 3.092553 5.111946 37 H 3.909470 4.667687 7.042287 3.831218 5.900321 38 H 5.131450 4.526937 6.302807 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892295 40 H 6.938943 2.573578 2.603267 5.817683 4.983142 41 H 8.298888 5.180634 2.589078 4.749571 5.408201 42 H 5.648165 2.990747 5.848341 4.863894 2.123798 43 H 2.442509 6.799897 11.062932 6.058438 6.586803 44 H 7.925269 5.990195 6.566779 4.655632 3.121579 45 H 4.421378 8.664816 12.603438 6.928578 7.922155 46 H 4.892389 7.452194 10.082000 3.978130 6.234172 47 H 6.760358 10.823911 14.448643 8.405953 9.670301 48 H 7.097905 9.901163 12.328084 6.218772 8.363277 6 7 8 9 10 6 N 0.000000 7 N 5.203954 0.000000 8 N 7.028507 2.251491 0.000000 9 N 7.589586 10.927055 13.014396 0.000000 10 C 3.206153 2.955339 4.401935 10.344152 0.000000 11 C 2.479790 4.452507 5.824839 10.010164 1.553489 12 C 3.578280 2.420356 3.594054 10.432297 1.543457 13 C 4.636127 3.281045 4.147208 11.760325 1.526419 14 C 2.980710 5.377088 6.881297 10.012103 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526141 16 C 5.505319 4.074050 4.245515 12.877032 2.557949 17 C 5.434136 3.598496 4.517689 12.113565 2.540576 18 C 1.375802 6.064805 7.816796 6.845028 4.389793 19 C 6.826849 4.960208 4.705552 14.159873 3.846171 20 C 6.768928 4.565595 4.953590 13.457470 3.829727 21 C 6.083347 2.197314 1.321087 12.483871 3.520765 22 C 2.309349 6.452570 7.902799 7.752271 4.739253 23 C 7.345165 5.140502 5.021260 14.397328 4.310281 24 C 2.448499 6.838580 8.750988 5.378753 5.505861 25 C 6.509553 1.320303 1.352110 12.077391 4.057655 26 C 3.734541 7.966551 9.785664 4.820136 6.773425 27 C 2.820550 6.749150 8.844230 4.820511 5.594580 28 C 4.865295 8.865959 10.773592 3.501916 7.877827 29 C 4.202003 7.785694 9.923001 3.501749 6.886160 30 C 5.056046 8.788480 10.840432 2.586257 7.930800 31 C 6.448515 9.941902 12.019459 1.159565 9.250581 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018003 2.715248 4.196057 9.464821 2.150606 34 H 3.977842 3.295395 3.911182 11.034089 2.194111 35 H 2.727894 5.317448 7.084586 9.207605 2.809715 36 H 4.013345 5.451995 6.765718 10.959742 2.750784 37 H 3.219170 6.383883 7.831069 10.051012 3.485418 38 H 3.790120 2.022814 4.123745 9.716756 1.926986 39 H 5.191693 3.547344 4.890990 11.394906 2.708208 40 H 7.568735 5.763574 5.187620 15.010919 4.704396 41 H 7.498575 5.172829 5.592589 13.845860 4.699421 42 H 6.386843 3.221634 2.148615 13.041057 3.915775 43 H 3.348707 7.281853 8.626948 7.722482 5.747008 44 H 7.239605 2.096557 2.144263 12.325247 4.891236 45 H 4.094907 8.304121 9.957364 5.620079 7.044871 46 H 2.438929 6.065580 8.218454 5.636988 4.838873 47 H 5.828510 9.780643 11.619464 3.483766 8.844227 48 H 4.828559 7.985313 10.187750 3.483556 7.229822 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838908 4.483979 17 C 3.538415 3.649100 1.392205 3.573094 4.871402 18 C 3.659983 4.400712 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712472 4.803966 2.431742 4.633042 6.126274 21 C 4.793237 2.523257 3.432140 5.994420 5.376860 22 C 3.901949 4.473673 6.137169 4.769689 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919832 5.544275 6.993919 5.289854 3.574053 25 C 5.581895 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641920 8.275844 6.581888 4.716048 27 C 5.193692 5.855511 7.017850 5.293066 4.109099 28 C 7.334743 7.787297 9.377830 7.640354 5.960095 29 C 6.552062 7.126028 8.283784 6.557421 5.490806 30 C 7.512326 8.003226 9.385705 7.633649 6.287951 31 C 8.884027 9.332744 10.683534 8.931518 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720285 36 H 2.163796 4.222178 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736624 39 H 3.718251 3.897208 2.125164 3.560891 4.885708 40 H 5.153940 5.039863 3.415770 5.640875 6.466006 41 H 5.587628 5.716930 3.413998 5.323682 6.974750 42 H 4.944645 2.859099 3.758268 6.230445 5.516781 43 H 4.933408 5.329759 7.130530 5.814567 3.485205 44 H 6.436098 4.443669 4.779952 7.212144 7.011176 45 H 6.334654 6.773652 8.533655 6.910536 4.843371 46 H 4.539809 5.299944 6.186293 4.506461 3.702072 47 H 8.272115 8.666225 10.353247 8.623408 6.853539 48 H 7.012047 7.590567 8.540704 6.864718 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410760 4.182216 6.836631 4.138275 4.804066 22 C 6.631725 7.218613 1.368576 7.985684 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715246 1.466499 9.231320 9.083540 25 C 4.525752 4.135585 7.347429 5.119586 4.766204 26 C 9.090098 9.062554 2.502870 10.451019 10.430052 27 C 8.091882 7.500320 2.474429 9.379234 8.864550 28 C 10.282362 10.051920 3.768525 11.633220 11.429333 29 C 9.407742 8.663015 3.750569 10.676541 10.014238 30 C 10.429465 9.877693 4.258803 11.740389 11.245475 31 C 11.772341 11.092325 5.685474 13.067214 12.447934 32 H 2.762487 3.830826 4.305385 3.980708 4.797049 33 H 4.117811 4.453457 3.631029 5.440121 5.704010 34 H 2.948164 4.200766 4.651191 4.234478 5.202720 35 H 4.557805 3.782428 4.045014 5.573036 4.940562 36 H 3.381294 2.936641 5.318384 4.156242 3.786663 37 H 4.560107 4.568724 4.300796 5.513609 5.517177 38 H 3.949307 2.842514 4.895520 4.994760 4.151075 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353264 4.695442 7.065885 4.017490 5.210520 43 H 7.544071 8.250246 2.210291 8.889714 9.512424 44 H 5.393287 4.648546 8.085356 5.858486 5.160748 45 H 9.206281 9.448615 2.733142 10.574191 10.794254 46 H 7.338338 6.552759 2.660253 8.577060 7.901319 47 H 11.206774 11.074436 4.640916 12.568378 12.452179 48 H 9.750349 8.750783 4.615147 10.960721 10.063746 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761443 8.801035 0.000000 24 C 7.896405 2.531834 9.738134 0.000000 25 C 2.087146 7.657194 5.202295 8.122605 0.000000 26 C 8.912052 3.017880 11.033329 1.399100 9.211214 27 C 8.141508 3.764934 9.692191 1.398722 8.031962 28 C 9.995381 4.397609 12.129749 2.417550 10.092105 29 C 9.312503 4.943824 10.918375 2.418300 9.024072 30 C 10.181124 5.202204 12.082111 2.792497 10.010485 31 C 11.436395 6.605427 13.347027 4.219188 11.123804 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780976 6.088320 4.662059 3.880037 34 H 2.642337 4.406321 5.187478 5.937525 4.126717 35 H 6.316092 4.846448 5.701641 4.826103 6.494156 36 H 5.972465 5.788610 4.296701 6.344172 6.424795 37 H 6.863821 4.692746 5.909590 5.329498 7.510078 38 H 3.744419 5.590423 5.040341 5.599562 3.221468 39 H 4.668064 7.182955 3.362987 7.318940 4.213307 40 H 4.589981 8.502925 2.156410 9.959658 5.817698 41 H 5.635151 9.353993 2.137023 9.740789 5.274017 42 H 1.077115 6.822371 4.895895 8.238489 3.143558 43 H 7.510347 1.076282 9.768395 2.937898 8.441036 44 H 3.128021 8.504408 5.727345 8.732614 1.077061 45 H 9.000551 2.719318 11.276716 2.156614 9.517940 46 H 7.565211 4.027254 8.792130 2.139464 7.353715 47 H 10.826347 5.055485 13.115517 3.397027 10.980793 48 H 9.686298 5.882192 11.069594 3.398077 9.185506 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702889 5.016056 6.812683 6.247264 7.051864 34 H 6.926201 6.456182 8.163873 7.768184 8.539981 35 H 6.178236 4.575602 7.103724 5.757287 6.927356 36 H 7.653995 6.268857 8.694863 7.498363 8.630577 37 H 6.517111 5.458917 7.590485 6.699540 7.673559 38 H 6.893228 5.304875 7.759300 6.383241 7.540508 39 H 8.694846 6.926430 9.576410 7.997100 9.269958 40 H 11.122613 10.213012 12.353201 11.537614 12.547789 41 H 11.112819 9.388757 12.037314 10.458723 11.743642 42 H 9.189167 8.637605 10.351375 9.863683 10.662769 43 H 2.908290 4.307747 4.241278 5.305488 5.281415 44 H 9.824029 8.502525 10.603589 9.386965 10.406289 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370128 3.318766 0.000000 34 H 9.909971 2.561310 1.772637 0.000000 35 H 8.162805 3.051400 4.246007 4.686546 0.000000 36 H 9.899761 2.502486 4.719848 4.512907 1.770738 37 H 8.970886 2.478189 4.894800 4.821658 1.768292 38 H 8.713364 4.021779 2.544921 3.482242 3.454397 39 H 10.416459 4.278498 4.487972 4.651810 3.448744 40 H 13.901054 4.516154 6.118426 4.701617 6.456065 41 H 12.881613 5.766060 6.551630 6.204166 5.486910 42 H 11.964019 4.685923 3.630336 2.540554 6.708128 43 H 6.614329 5.154683 4.596262 5.166213 5.904581 44 H 11.432354 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834523 5.859000 6.894122 6.664564 46 H 4.584599 5.546141 4.578366 5.999173 3.685739 47 H 2.667719 8.937571 7.673784 8.976748 8.131231 48 H 2.667347 8.015248 6.766808 8.330691 5.952921 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061705 4.609044 2.381089 0.000000 40 H 4.977730 6.181756 5.966491 4.938706 0.000000 41 H 4.436611 6.201638 4.705818 2.493313 4.286128 42 H 6.206948 6.988943 4.556934 5.337550 4.233847 43 H 6.830304 5.665772 6.565508 8.234414 9.341154 44 H 7.102117 8.264602 3.738351 4.569103 6.585327 45 H 7.989534 6.769632 7.381973 9.192505 11.158740 46 H 5.410883 4.803187 4.449718 5.924750 9.460687 47 H 9.690123 8.521475 8.767002 10.624905 13.251732 48 H 7.718273 7.075739 6.508731 7.981322 11.877485 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392872 7.468867 0.000000 44 H 5.468299 4.156283 9.291929 0.000000 45 H 11.550391 9.158390 2.244359 10.207865 0.000000 46 H 8.378427 8.120500 4.776498 7.796912 4.282069 47 H 13.082082 11.137515 4.688859 11.499862 2.448300 48 H 10.402222 10.322502 6.323702 9.440386 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900743 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066413580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668251543 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000582 -0.000003214 -0.000001940 2 9 0.000000394 -0.000003338 -0.000000844 3 9 0.000000121 0.000000012 -0.000000531 4 8 -0.000000228 0.000001364 0.000000611 5 7 -0.000000678 -0.000001790 0.000003233 6 7 0.000000295 0.000000167 -0.000001313 7 7 -0.000000751 -0.000000167 0.000003655 8 7 -0.000000712 -0.000002377 0.000005098 9 7 -0.000000388 0.000004836 0.000000363 10 6 0.000000049 -0.000000319 -0.000000004 11 6 0.000000428 -0.000000633 -0.000001839 12 6 -0.000000095 -0.000001891 0.000001342 13 6 0.000000060 -0.000000199 -0.000000062 14 6 0.000000602 0.000001019 -0.000003085 15 6 0.000000583 -0.000001049 -0.000001824 16 6 0.000000223 -0.000001731 -0.000000496 17 6 -0.000000137 0.000001406 0.000000101 18 6 0.000000247 -0.000000628 -0.000001491 19 6 0.000000258 -0.000001696 -0.000000716 20 6 -0.000000115 0.000001500 0.000000007 21 6 -0.000000755 -0.000002758 0.000003639 22 6 0.000000560 -0.000002544 -0.000001645 23 6 0.000000084 -0.000000067 -0.000000357 24 6 0.000000172 0.000000504 -0.000001002 25 6 -0.000001276 -0.000000390 0.000005291 26 6 0.000000213 -0.000000208 -0.000001040 27 6 -0.000000003 0.000002346 -0.000000559 28 6 0.000000094 0.000000915 -0.000000738 29 6 -0.000000148 0.000003461 -0.000000177 30 6 -0.000000097 0.000002765 -0.000000337 31 6 -0.000000382 0.000003852 0.000000133 32 1 0.000000624 -0.000001813 -0.000002360 33 1 -0.000000220 -0.000001615 0.000001646 34 1 0.000000023 -0.000003165 0.000000795 35 1 0.000000411 0.000002203 -0.000002585 36 1 0.000000598 0.000001331 -0.000003187 37 1 0.000000911 0.000000728 -0.000004425 38 1 -0.000000519 0.000001450 0.000001899 39 1 -0.000000254 0.000002607 0.000000460 40 1 0.000000427 -0.000002914 -0.000001012 41 1 -0.000000237 0.000002760 0.000000241 42 1 -0.000000347 -0.000004188 0.000003008 43 1 0.000000607 -0.000003415 -0.000001662 44 1 -0.000001348 0.000000410 0.000006206 45 1 0.000000403 -0.000001627 -0.000001340 46 1 -0.000000074 0.000002877 -0.000000540 47 1 0.000000141 0.000000347 -0.000000713 48 1 -0.000000349 0.000004878 0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000035 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 5.00D-12 DEPred=-6.25D-12 R=-8.01D-01 Trust test=-8.01D-01 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.58944694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23646 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27492 0.00000 0.00000 0.00001 0.00001 -2.27491 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18638 0.00000 0.00000 0.00001 0.00001 -0.18637 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07002 0.00000 0.00000 0.00004 0.00004 -3.06999 D90 0.07127 0.00000 0.00000 0.00004 0.00004 0.07131 D91 0.07356 0.00000 0.00000 0.00004 0.00004 0.07360 D92 -3.06833 0.00000 0.00000 0.00004 0.00004 -3.06829 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.333823D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564442 2.599785 2 9 0 -3.557542 -0.955175 1.729975 3 9 0 -6.923255 -0.957184 -1.512635 4 8 0 -0.782794 0.322998 -1.210294 5 7 0 -2.190465 1.985945 0.815520 6 7 0 1.565185 -1.041343 0.233715 7 7 0 -1.982632 2.729241 -0.292347 8 7 0 -3.806276 3.454647 0.810975 9 7 0 8.666988 0.761074 -1.745551 10 6 0 -1.503975 -0.181577 -0.113333 11 6 0 -0.863021 -1.542987 0.272759 12 6 0 -1.380910 0.814008 1.059665 13 6 0 -2.968597 -0.394089 -0.487067 14 6 0 -0.774507 -2.470729 -0.935623 15 6 0 0.493434 -1.360969 0.887054 16 6 0 -3.929607 -0.773095 0.443012 17 6 0 -3.407207 -0.213362 -1.795957 18 6 0 2.658347 -0.932587 1.061966 19 6 0 -5.260548 -0.969026 0.133881 20 6 0 -4.733950 -0.399467 -2.159451 21 6 0 -3.286259 2.421640 1.449527 22 6 0 2.399022 -1.179771 2.382818 23 6 0 -5.637144 -0.774505 -1.182853 24 6 0 3.955747 -0.572924 0.480576 25 6 0 -2.976671 3.597025 -0.247177 26 6 0 5.120970 -0.528775 1.253742 27 6 0 4.036962 -0.265378 -0.881497 28 6 0 6.333029 -0.185350 0.687622 29 6 0 5.244323 0.078668 -1.459314 30 6 0 6.401063 0.120863 -0.675766 31 6 0 7.651074 0.474222 -1.265731 32 1 0 -1.516357 -1.984669 1.025807 33 1 0 -0.338579 1.115785 1.145162 34 1 0 -1.705192 0.377051 1.998910 35 1 0 -0.101487 -2.047708 -1.677008 36 1 0 -1.756173 -2.607101 -1.386143 37 1 0 -0.393840 -3.444402 -0.632674 38 1 0 -1.026779 1.259121 -1.300745 39 1 0 -2.679451 0.074493 -2.539662 40 1 0 -5.971761 -1.258690 0.891684 41 1 0 -5.066920 -0.258393 -3.176677 42 1 0 -3.653694 1.968008 2.354727 43 1 0 3.073734 -1.158495 3.221087 44 1 0 -3.098676 4.356349 -1.001234 45 1 0 5.086057 -0.768963 2.306760 46 1 0 3.137200 -0.299602 -1.477123 47 1 0 7.227857 -0.154909 1.291965 48 1 0 5.298166 0.315346 -2.512051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433323 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518684 4.240063 6.279773 0.000000 5 N 4.941238 3.369764 6.040001 2.975039 0.000000 6 N 2.557699 5.337468 8.666628 3.075645 4.858795 7 N 5.852302 4.488324 6.283995 2.841170 1.350205 8 N 7.008621 4.511425 5.880389 4.799396 2.183564 9 N 9.328493 12.824349 15.686374 9.475061 11.222463 10 C 3.786674 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119206 6.344859 2.384907 3.809207 12 C 3.543410 2.883930 6.361717 2.398239 1.445137 13 C 4.970098 2.361557 4.124099 2.411432 2.822549 14 C 3.954057 4.140967 6.358528 2.807209 4.993334 15 C 1.743271 4.157595 7.805692 2.977141 4.290719 16 C 5.210165 1.351983 3.580555 3.719848 3.282633 17 C 6.197014 3.606257 3.605016 2.741939 3.624531 18 C 2.533473 6.251722 9.921506 4.310580 5.664764 19 C 6.520915 2.334081 2.340032 4.850404 4.315309 20 C 7.351538 4.101266 2.349995 4.127286 4.583662 21 C 5.785911 3.399283 5.780882 4.212634 1.338865 22 C 1.710317 5.996441 10.105887 5.029186 5.791509 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626050 11.066763 5.110331 6.666028 25 C 6.972050 4.996905 6.157737 4.057086 2.083992 26 C 4.692398 8.702022 12.365264 6.453791 7.744220 27 C 4.963130 8.060528 11.000150 4.866656 6.835874 28 C 6.063434 9.975095 13.459789 7.382102 8.796638 29 C 6.277310 9.418770 12.211707 6.037205 8.005539 30 C 6.748423 10.301421 13.394028 7.206551 8.917221 31 C 8.171207 11.689761 14.646534 8.435406 10.172159 32 H 2.788452 2.392101 6.060855 3.295996 4.032917 33 H 3.236880 3.872029 7.397232 2.524680 2.072517 34 H 3.184692 2.297467 6.429566 3.339570 2.055344 35 H 4.386791 4.974483 6.910339 2.510428 5.181398 36 H 4.820703 3.960301 5.425584 3.092551 5.111947 37 H 3.909461 4.667694 7.042290 3.831217 5.900321 38 H 5.131461 4.526935 6.302804 0.971615 2.522106 39 H 6.390508 4.478958 4.486537 2.329439 3.892301 40 H 6.938942 2.573578 2.603267 5.817682 4.983137 41 H 8.298889 5.180634 2.589078 4.749570 5.408205 42 H 5.648168 2.990745 5.848356 4.863897 2.123798 43 H 2.442510 6.799896 11.062931 6.058445 6.586809 44 H 7.925281 5.990187 6.566777 4.655635 3.121579 45 H 4.421379 8.664824 12.603444 6.928597 7.922190 46 H 4.892386 7.452170 10.081986 3.978088 6.234097 47 H 6.760359 10.823914 14.448647 8.405963 9.670318 48 H 7.097903 9.901140 12.328069 6.218738 8.363207 6 7 8 9 10 6 N 0.000000 7 N 5.203946 0.000000 8 N 7.028496 2.251491 0.000000 9 N 7.589585 10.927025 13.014356 0.000000 10 C 3.206148 2.955338 4.401938 10.344139 0.000000 11 C 2.479790 4.452506 5.824841 10.010162 1.553489 12 C 3.578268 2.420356 3.594054 10.432271 1.543457 13 C 4.636124 3.281041 4.147214 11.760315 1.526419 14 C 2.980714 5.377087 6.881302 10.012110 2.539391 15 C 1.295247 4.924603 6.456273 8.845375 2.526140 16 C 5.505316 4.074043 4.245517 12.877021 2.557949 17 C 5.434133 3.598496 4.517703 12.113556 2.540576 18 C 1.375801 6.064803 7.816788 6.845028 4.389791 19 C 6.826847 4.960200 4.705555 14.159864 3.846171 20 C 6.768925 4.565593 4.953605 13.457462 3.829727 21 C 6.083335 2.197314 1.321087 12.483834 3.520768 22 C 2.309349 6.452579 7.902800 7.752271 4.739256 23 C 7.345163 5.140496 5.021270 14.397320 4.310281 24 C 2.448498 6.838571 8.750971 5.378752 5.505855 25 C 6.509545 1.320303 1.352110 12.077356 4.057656 26 C 3.734540 7.966569 9.785674 4.820136 6.773429 27 C 2.820550 6.749101 8.844175 4.820511 5.594558 28 C 4.865294 8.865968 10.773593 3.501916 7.877828 29 C 4.202003 7.785642 9.922943 3.501749 6.886139 30 C 5.056045 8.788458 10.840401 2.586257 7.930790 31 C 6.448513 9.941876 12.019423 1.159565 9.250569 32 H 3.318611 4.916899 5.905594 10.905046 2.132823 33 H 3.017989 2.715251 4.196056 9.464791 2.150606 34 H 3.977829 3.295395 3.911182 11.034064 2.194111 35 H 2.727897 5.317447 7.084591 9.207611 2.809715 36 H 4.013348 5.451993 6.765726 10.959748 2.750785 37 H 3.219177 6.383882 7.831074 10.051026 3.485418 38 H 3.790116 2.022814 4.123749 9.716738 1.926985 39 H 5.191690 3.547347 4.891007 11.394897 2.708207 40 H 7.568733 5.763565 5.187619 15.010909 4.704396 41 H 7.498574 5.172828 5.592608 13.845853 4.699421 42 H 6.386829 3.221634 2.148615 13.041018 3.915779 43 H 3.348707 7.281864 8.626950 7.722482 5.747012 44 H 7.239598 2.096557 2.144263 12.325212 4.891238 45 H 4.094905 8.304165 9.957402 5.620080 7.044885 46 H 2.438929 6.065499 8.218373 5.636988 4.838839 47 H 5.828508 9.780668 11.619481 3.483766 8.844233 48 H 4.828559 7.985236 10.187668 3.483555 7.229792 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054124 0.000000 15 C 1.500154 2.876367 3.848210 2.482216 0.000000 16 C 3.166333 3.065128 1.390048 3.838913 4.483978 17 C 3.538413 3.649102 1.392205 3.573093 4.871401 18 C 3.659982 4.400704 5.861056 4.259193 2.213809 19 C 4.436999 4.368967 2.443189 4.850105 5.816288 20 C 4.712470 4.803968 2.431742 4.633041 6.126273 21 C 4.793239 2.523257 3.432147 5.994424 5.376857 22 C 3.901949 4.473676 6.137171 4.769687 2.429281 23 C 5.049913 5.066339 2.783879 5.155923 6.497111 24 C 4.919831 5.544261 6.993915 5.289857 3.574052 25 C 5.581897 3.464025 3.998324 6.491619 6.157095 26 C 6.148098 6.641926 8.275847 6.581881 4.716047 27 C 5.193691 5.855470 7.017834 5.293084 4.109098 28 C 7.334741 7.787296 9.377830 7.640349 5.960094 29 C 6.552060 7.125987 8.283768 6.557438 5.490805 30 C 7.512324 8.003204 9.385697 7.633654 6.287950 31 C 8.884026 9.332720 10.683524 8.931524 7.696377 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625486 34 H 2.715768 1.085482 2.893255 4.193747 3.015111 35 H 2.153199 4.161216 3.517206 1.086993 2.720285 36 H 2.163796 4.222178 2.678756 1.088685 3.432347 37 H 2.157618 4.687470 3.994369 1.088450 2.727181 38 H 3.217847 2.427977 2.676907 3.756160 3.736627 39 H 3.718248 3.897210 2.125164 3.560886 4.885707 40 H 5.153941 5.039861 3.415770 5.640881 6.466005 41 H 5.587625 5.716932 3.413998 5.323680 6.974749 42 H 4.944647 2.859099 3.758277 6.230451 5.516777 43 H 4.933408 5.329762 7.130531 5.814564 3.485205 44 H 6.436100 4.443670 4.779952 7.212147 7.011178 45 H 6.334651 6.773678 8.533665 6.910518 4.843369 46 H 4.539809 5.299882 6.186267 4.506491 3.702071 47 H 8.272113 8.666235 10.353252 8.623398 6.853538 48 H 7.012047 7.590512 8.540680 6.864743 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743586 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410762 4.182228 6.836621 4.138279 4.804079 22 C 6.631725 7.218615 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595311 1.383275 1.382085 24 C 7.887983 7.715243 1.466499 9.231316 9.083538 25 C 4.525748 4.135593 7.347426 5.119582 4.766210 26 C 9.090100 9.062558 2.502870 10.451020 10.430055 27 C 8.091868 7.500306 2.474429 9.379222 8.864538 28 C 10.282362 10.051922 3.768525 11.633219 11.429334 29 C 9.407727 8.663000 3.750568 10.676528 10.014226 30 C 10.429457 9.877686 4.258802 11.740382 11.245469 31 C 11.772331 11.092317 5.685474 13.067206 12.447927 32 H 2.762487 3.830822 4.305384 3.980707 4.797045 33 H 4.117810 4.453458 3.631021 5.440120 5.704011 34 H 2.948164 4.200769 4.651181 4.234479 5.202722 35 H 4.557809 3.782428 4.045015 5.573041 4.940563 36 H 3.381301 2.936639 5.318385 4.156249 3.786662 37 H 4.560112 4.568722 4.300798 5.513614 5.517176 38 H 3.949304 2.842513 4.895522 4.994757 4.151073 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637945 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353271 4.695456 7.065872 4.017500 5.210537 43 H 7.544071 8.250248 2.210291 8.889713 9.512425 44 H 5.393282 4.648552 8.085354 5.858480 5.160753 45 H 9.206290 9.448625 2.733142 10.574198 10.794263 46 H 7.338316 6.552736 2.660252 8.577041 7.901300 47 H 11.206778 11.074441 4.640916 12.568381 12.452184 48 H 9.750328 8.750762 4.615147 10.960703 10.063728 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761452 8.801035 0.000000 24 C 7.896388 2.531834 9.738131 0.000000 25 C 2.087147 7.657201 5.202296 8.122593 0.000000 26 C 8.912059 3.017882 11.033332 1.399100 9.211231 27 C 8.141457 3.764933 9.692181 1.398722 8.031909 28 C 9.995379 4.397610 12.129749 2.417550 10.092112 29 C 9.312449 4.943823 10.918364 2.418300 9.024015 30 C 10.181094 5.202203 12.082105 2.792497 10.010459 31 C 11.436360 6.605426 13.347020 4.219188 11.123773 32 H 4.767352 4.221319 4.829447 5.677519 5.908325 33 H 3.238320 3.780982 6.088320 4.662043 3.880037 34 H 2.642336 4.406319 5.187479 5.937510 4.126717 35 H 6.316096 4.846446 5.701644 4.826106 6.494159 36 H 5.972472 5.788608 4.296705 6.344175 6.424798 37 H 6.863825 4.692742 5.909592 5.329505 7.510080 38 H 3.744423 5.590433 5.040338 5.599558 3.221472 39 H 4.668078 7.182957 3.362987 7.318937 4.213319 40 H 4.589982 8.502924 2.156410 9.959653 5.817692 41 H 5.635166 9.353995 2.137022 9.740788 5.274027 42 H 1.077115 6.822365 4.895909 8.238469 3.143558 43 H 7.510347 1.076282 9.768395 2.937898 8.441044 44 H 3.128021 8.504417 5.727344 8.732604 1.077061 45 H 9.000582 2.719321 11.276723 2.156613 9.517985 46 H 7.565136 4.027251 8.792113 2.139464 7.353631 47 H 10.826360 5.055487 13.115520 3.397027 10.980817 48 H 9.686224 5.882190 11.069578 3.398077 9.185423 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798948 6.118262 8.060073 7.492662 8.367446 33 H 5.702898 5.016006 6.812683 6.247215 7.051838 34 H 6.926203 6.456144 8.163869 7.768147 8.539959 35 H 6.178228 4.575619 7.103720 5.757304 6.927361 36 H 7.653988 6.268872 8.694859 7.498377 8.630581 37 H 6.517099 5.458948 7.590478 6.699570 7.673570 38 H 6.893242 5.304841 7.759308 6.383206 7.540495 39 H 8.694850 6.926415 9.576412 7.997085 9.269951 40 H 11.122614 10.213000 12.353199 11.537602 12.547782 41 H 11.112823 9.388747 12.037316 10.458713 11.743638 42 H 9.189169 8.637555 10.351368 9.863631 10.662738 43 H 2.908293 4.307745 4.241280 5.305486 5.281415 44 H 9.824049 8.502472 10.603599 9.386907 10.406263 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370100 3.318768 0.000000 34 H 9.909947 2.561310 1.772638 0.000000 35 H 8.162811 3.051400 4.246003 4.686544 0.000000 36 H 9.899766 2.502486 4.719848 4.512909 1.770738 37 H 8.970899 2.478189 4.894799 4.821657 1.768292 38 H 8.713347 4.021779 2.544922 3.482243 3.454396 39 H 10.416451 4.278493 4.487973 4.651812 3.448740 40 H 13.901045 4.516155 6.118425 4.701617 6.456070 41 H 12.881608 5.766056 6.551631 6.204168 5.486910 42 H 11.963983 4.685925 3.630333 2.540553 6.708132 43 H 6.614329 5.154682 4.596269 5.166213 5.904579 44 H 11.432323 6.842597 4.767222 5.174695 7.102940 45 H 4.570286 6.834519 5.859033 6.894142 6.664548 46 H 4.584599 5.546143 4.578290 5.999119 3.685773 47 H 2.667719 8.937569 7.673797 8.976754 8.131221 48 H 2.667346 8.015250 6.766743 8.330642 5.952946 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935350 4.792708 0.000000 39 H 3.061698 4.609039 2.381089 0.000000 40 H 4.977739 6.181763 5.966487 4.938706 0.000000 41 H 4.436608 6.201635 4.705817 2.493313 4.286128 42 H 6.206957 6.988947 4.556938 5.337564 4.233853 43 H 6.830302 5.665766 6.565519 8.234417 9.341152 44 H 7.102120 8.264604 3.738354 4.569114 6.585318 45 H 7.989518 6.769602 7.382004 9.192516 11.158746 46 H 5.410909 4.803239 4.449657 5.924725 9.460669 47 H 9.690114 8.521459 8.767019 10.624911 13.251734 48 H 7.718295 7.075782 6.508678 7.981300 11.877468 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392873 7.468861 0.000000 44 H 5.468307 4.156283 9.291939 0.000000 45 H 11.550399 9.158415 2.244365 10.207914 0.000000 46 H 8.378411 8.120429 4.776495 7.796827 4.282068 47 H 13.082087 11.137521 4.688863 11.499891 2.448301 48 H 10.402207 10.322432 6.323700 9.440298 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900738 0.0620333 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4070808589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3672646577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2437 944. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000755 -0.000003318 -0.000002081 2 9 0.000000415 -0.000003342 -0.000000804 3 9 0.000000113 0.000000007 -0.000000515 4 8 -0.000000235 0.000001377 0.000000659 5 7 -0.000000359 -0.000001696 0.000002742 6 7 0.000000254 0.000000081 -0.000001468 7 7 -0.000000891 -0.000000180 0.000004212 8 7 -0.000001205 -0.000002003 0.000005056 9 7 -0.000000385 0.000004818 0.000000363 10 6 -0.000000020 -0.000000247 0.000000049 11 6 0.000000451 -0.000000605 -0.000001847 12 6 -0.000000247 -0.000001750 0.000001326 13 6 0.000000027 -0.000000237 -0.000000191 14 6 0.000000606 0.000001014 -0.000003105 15 6 0.000000301 -0.000001009 -0.000001681 16 6 0.000000237 -0.000001734 -0.000000599 17 6 -0.000000131 0.000001401 0.000000187 18 6 0.000000421 -0.000000684 -0.000001193 19 6 0.000000278 -0.000001713 -0.000000666 20 6 -0.000000085 0.000001510 0.000000047 21 6 -0.000000479 -0.000002976 0.000003639 22 6 0.000000501 -0.000002422 -0.000001647 23 6 0.000000086 -0.000000054 -0.000000436 24 6 0.000000188 0.000000483 -0.000000953 25 6 -0.000000925 -0.000000722 0.000005122 26 6 0.000000289 -0.000000175 -0.000001010 27 6 -0.000000044 0.000002328 -0.000000642 28 6 0.000000086 0.000000917 -0.000000664 29 6 -0.000000166 0.000003448 -0.000000270 30 6 -0.000000087 0.000002740 -0.000000263 31 6 -0.000000316 0.000003897 0.000000090 32 1 0.000000652 -0.000001806 -0.000002396 33 1 -0.000000280 -0.000001645 0.000001651 34 1 0.000000060 -0.000003158 0.000000775 35 1 0.000000416 0.000002192 -0.000002589 36 1 0.000000608 0.000001338 -0.000003180 37 1 0.000000909 0.000000721 -0.000004421 38 1 -0.000000499 0.000001424 0.000001905 39 1 -0.000000301 0.000002600 0.000000488 40 1 0.000000401 -0.000002927 -0.000001010 41 1 -0.000000239 0.000002765 0.000000239 42 1 -0.000000419 -0.000004212 0.000003166 43 1 0.000000573 -0.000003398 -0.000001712 44 1 -0.000001400 0.000000459 0.000006211 45 1 0.000000399 -0.000001591 -0.000001359 46 1 -0.000000076 0.000002857 -0.000000561 47 1 0.000000108 0.000000374 -0.000000726 48 1 -0.000000347 0.000004857 0.000000061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006211 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000038 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 3.46D-11 DEPred=-8.33D-12 R=-4.15D+00 Trust test=-4.15D+00 RLast= 8.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.54712277D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00001 -0.00001 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83165 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00001 -0.00001 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00001 -0.00001 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00001 -0.00001 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00002 -0.00002 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27491 -0.00000 0.00000 -0.00002 -0.00002 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00002 -0.00002 0.87270 D67 -0.18637 -0.00000 0.00000 -0.00002 -0.00002 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00002 -0.00002 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06999 -0.00000 0.00000 -0.00005 -0.00005 -3.07004 D90 0.07131 -0.00000 0.00000 -0.00005 -0.00005 0.07126 D91 0.07360 -0.00000 0.00000 -0.00006 -0.00006 0.07355 D92 -3.06829 -0.00000 0.00000 -0.00006 -0.00006 -3.06834 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.560160D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564425 2.599780 2 9 0 -3.557544 -0.955203 1.729967 3 9 0 -6.923251 -0.957186 -1.512649 4 8 0 -0.782795 0.323020 -1.210281 5 7 0 -2.190480 1.985943 0.815543 6 7 0 1.565190 -1.041341 0.233708 7 7 0 -1.982640 2.729253 -0.292314 8 7 0 -3.806305 3.454630 0.810994 9 7 0 8.667006 0.761028 -1.745559 10 6 0 -1.503978 -0.181568 -0.113327 11 6 0 -0.863018 -1.542979 0.272753 12 6 0 -1.380921 0.814007 1.059681 13 6 0 -2.968598 -0.394083 -0.487066 14 6 0 -0.774501 -2.470710 -0.935638 15 6 0 0.493437 -1.360961 0.887048 16 6 0 -3.929607 -0.773108 0.443006 17 6 0 -3.407207 -0.213339 -1.795955 18 6 0 2.658350 -0.932580 1.061960 19 6 0 -5.260547 -0.969042 0.133870 20 6 0 -4.733948 -0.399446 -2.159454 21 6 0 -3.286285 2.421621 1.449542 22 6 0 2.399023 -1.179754 2.382814 23 6 0 -5.637142 -0.774504 -1.182862 24 6 0 3.955753 -0.572924 0.480570 25 6 0 -2.976688 3.597026 -0.247147 26 6 0 5.120964 -0.528712 1.253752 27 6 0 4.036984 -0.265452 -0.881519 28 6 0 6.333025 -0.185299 0.687631 29 6 0 5.244348 0.078582 -1.459337 30 6 0 6.401076 0.120839 -0.675774 31 6 0 7.651090 0.474186 -1.265739 32 1 0 -1.516351 -1.984670 1.025798 33 1 0 -0.338592 1.115787 1.145185 34 1 0 -1.705205 0.377040 1.998920 35 1 0 -0.101483 -2.047680 -1.677019 36 1 0 -1.756168 -2.607082 -1.386157 37 1 0 -0.393831 -3.444384 -0.632697 38 1 0 -1.026781 1.259144 -1.300722 39 1 0 -2.679452 0.074531 -2.539654 40 1 0 -5.971759 -1.258722 0.891667 41 1 0 -5.066918 -0.258359 -3.176678 42 1 0 -3.653726 1.967978 2.354733 43 1 0 3.073734 -1.158478 3.221083 44 1 0 -3.098691 4.356357 -1.001197 45 1 0 5.086039 -0.768837 2.306783 46 1 0 3.137232 -0.299723 -1.477157 47 1 0 7.227843 -0.154808 1.291986 48 1 0 5.298203 0.315203 -2.512086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941225 3.369774 6.040001 2.975037 0.000000 6 N 2.557699 5.337473 8.666630 3.075649 4.858810 7 N 5.852284 4.488336 6.284003 2.841170 1.350205 8 N 7.008610 4.511432 5.880374 4.799389 2.183564 9 N 9.328493 12.824366 15.686384 9.475079 11.222507 10 C 3.786666 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119203 6.344859 2.384906 3.809208 12 C 3.543397 2.883933 6.361716 2.398238 1.445137 13 C 4.970094 2.361557 4.124099 2.411433 2.822549 14 C 3.954063 4.140959 6.358524 2.807210 4.993334 15 C 1.743272 4.157596 7.805694 2.977138 4.290721 16 C 5.210163 1.351983 3.580555 3.719849 3.282638 17 C 6.197011 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251727 9.921508 4.310579 5.664772 19 C 6.520915 2.334081 2.340032 4.850404 4.315313 20 C 7.351537 4.101266 2.349995 4.127287 4.583658 21 C 5.785903 3.399288 5.780868 4.212629 1.338865 22 C 1.710317 5.996443 10.105888 5.029177 5.791503 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626058 11.066766 5.110336 6.666047 25 C 6.972035 4.996915 6.157735 4.057081 2.083992 26 C 4.692397 8.702021 12.365261 6.453780 7.744205 27 C 4.963132 8.060551 11.000163 4.866689 6.835942 28 C 6.063433 9.975098 13.459789 7.382097 8.796635 29 C 6.277312 9.418794 12.211721 6.037237 8.005608 30 C 6.748423 10.301435 13.394036 7.206565 8.917256 31 C 8.171207 11.689777 14.646543 8.435423 10.172199 32 H 2.788454 2.392096 6.060858 3.295995 4.032917 33 H 3.236860 3.872031 7.397232 2.524681 2.072516 34 H 3.184684 2.297469 6.429563 3.339570 2.055345 35 H 4.386796 4.974477 6.910334 2.510429 5.181398 36 H 4.820708 3.960289 5.425579 3.092553 5.111946 37 H 3.909474 4.667685 7.042287 3.831218 5.900321 38 H 5.131446 4.526938 6.302809 0.971615 2.522104 39 H 6.390505 4.478958 4.486537 2.329439 3.892292 40 H 6.938943 2.573578 2.603267 5.817683 4.983143 41 H 8.298888 5.180634 2.589078 4.749571 5.408199 42 H 5.648164 2.990747 5.848335 4.863892 2.123798 43 H 2.442509 6.799897 11.062932 6.058435 6.586801 44 H 7.925264 5.990198 6.566779 4.655630 3.121579 45 H 4.421378 8.664813 12.603436 6.928572 7.922142 46 H 4.892390 7.452203 10.082006 3.978147 6.234201 47 H 6.760357 10.823910 14.448642 8.405949 9.670295 48 H 7.097905 9.901172 12.328090 6.218786 8.363304 6 7 8 9 10 6 N 0.000000 7 N 5.203957 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589587 10.927067 13.014413 0.000000 10 C 3.206156 2.955339 4.401933 10.344157 0.000000 11 C 2.479790 4.452507 5.824838 10.010165 1.553489 12 C 3.578284 2.420356 3.594054 10.432307 1.543457 13 C 4.636129 3.281047 4.147205 11.760330 1.526419 14 C 2.980708 5.377089 6.881295 10.012101 2.539390 15 C 1.295247 4.924602 6.456275 8.845376 2.526141 16 C 5.505320 4.074053 4.245514 12.877036 2.557949 17 C 5.434137 3.598496 4.517683 12.113569 2.540576 18 C 1.375802 6.064806 7.816800 6.845028 4.389794 19 C 6.826850 4.960211 4.705550 14.159877 3.846171 20 C 6.768928 4.565596 4.953583 13.457473 3.829727 21 C 6.083352 2.197314 1.321087 12.483886 3.520763 22 C 2.309349 6.452566 7.902799 7.752271 4.739252 23 C 7.345166 5.140504 5.021256 14.397331 4.310282 24 C 2.448499 6.838584 8.750995 5.378753 5.505864 25 C 6.509556 1.320303 1.352110 12.077406 4.057654 26 C 3.734542 7.966545 9.785661 4.820136 6.773423 27 C 2.820550 6.749170 8.844252 4.820511 5.594588 28 C 4.865296 8.865957 10.773593 3.501916 7.877827 29 C 4.202003 7.785715 9.923024 3.501749 6.886169 30 C 5.056047 8.788490 10.840445 2.586257 7.930805 31 C 6.448515 9.941913 12.019474 1.159565 9.250586 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018009 2.715248 4.196058 9.464832 2.150606 34 H 3.977846 3.295395 3.911183 11.034099 2.194111 35 H 2.727892 5.317448 7.084584 9.207602 2.809715 36 H 4.013343 5.451995 6.765714 10.959739 2.750784 37 H 3.219167 6.383883 7.831067 10.051006 3.485418 38 H 3.790121 2.022814 4.123743 9.716764 1.926986 39 H 5.191695 3.547342 4.890983 11.394910 2.708208 40 H 7.568736 5.763577 5.187619 15.010922 4.704396 41 H 7.498576 5.172828 5.592581 13.845863 4.699421 42 H 6.386848 3.221634 2.148615 13.041072 3.915774 43 H 3.348707 7.281849 8.626948 7.722482 5.747007 44 H 7.239607 2.096557 2.144263 12.325262 4.891235 45 H 4.094908 8.304105 9.957351 5.620079 7.044866 46 H 2.438929 6.065612 8.218486 5.636988 4.838887 47 H 5.828510 9.780634 11.619458 3.483766 8.844225 48 H 4.828559 7.985343 10.187783 3.483556 7.229833 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054121 0.000000 15 C 1.500154 2.876371 3.848211 2.482215 0.000000 16 C 3.166332 3.065130 1.390048 3.838907 4.483979 17 C 3.538416 3.649099 1.392205 3.573095 4.871403 18 C 3.659983 4.400714 5.861058 4.259191 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793236 2.523257 3.432137 5.994418 5.376861 22 C 3.901949 4.473672 6.137169 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155920 6.497112 24 C 4.919832 5.544280 6.993921 5.289852 3.574053 25 C 5.581895 3.464024 3.998322 6.491615 6.157094 26 C 6.148100 6.641917 8.275843 6.581891 4.716048 27 C 5.193693 5.855526 7.017857 5.293060 4.109099 28 C 7.334743 7.787298 9.377830 7.640356 5.960095 29 C 6.552062 7.126043 8.283791 6.557415 5.490807 30 C 7.512327 8.003235 9.385709 7.633646 6.287952 31 C 8.884028 9.332754 10.683538 8.931515 7.696379 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015118 35 H 2.153199 4.161219 3.517203 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756161 3.736623 39 H 3.718253 3.897207 2.125164 3.560893 4.885709 40 H 5.153939 5.039863 3.415770 5.640873 6.466006 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944645 2.859099 3.758265 6.230443 5.516783 43 H 4.933408 5.329757 7.130529 5.814568 3.485205 44 H 6.436097 4.443669 4.779951 7.212143 7.011175 45 H 6.334655 6.773643 8.533651 6.910542 4.843372 46 H 4.539810 5.299968 6.186303 4.506449 3.702073 47 H 8.272115 8.666221 10.353245 8.623411 6.853539 48 H 7.012048 7.590588 8.540713 6.864709 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743587 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410759 4.182211 6.836635 4.138273 4.804060 22 C 6.631725 7.218613 1.368576 7.985685 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715247 1.466499 9.231321 9.083541 25 C 4.525753 4.135581 7.347431 5.119586 4.766200 26 C 9.090097 9.062553 2.502870 10.451018 10.430051 27 C 8.091888 7.500326 2.474429 9.379240 8.864554 28 C 10.282363 10.051920 3.768526 11.633220 11.429333 29 C 9.407749 8.663021 3.750569 10.676546 10.014243 30 C 10.429469 9.877696 4.258803 11.740392 11.245477 31 C 11.772345 11.092329 5.685475 13.067218 12.447937 32 H 2.762487 3.830827 4.305385 3.980708 4.797050 33 H 4.117811 4.453457 3.631032 5.440121 5.704010 34 H 2.948164 4.200766 4.651195 4.234478 5.202719 35 H 4.557804 3.782428 4.045014 5.573035 4.940562 36 H 3.381292 2.936642 5.318384 4.156240 3.786663 37 H 4.560105 4.568725 4.300795 5.513607 5.517178 38 H 3.949308 2.842515 4.895520 4.994761 4.151076 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637949 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353261 4.695437 7.065890 4.017486 5.210514 43 H 7.544071 8.250246 2.210291 8.889714 9.512424 44 H 5.393288 4.648542 8.085357 5.858487 5.160745 45 H 9.206278 9.448611 2.733142 10.574189 10.794251 46 H 7.338347 6.552769 2.660254 8.577068 7.901326 47 H 11.206773 11.074434 4.640916 12.568377 12.452178 48 H 9.750357 8.750792 4.615148 10.960728 10.063753 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761438 8.801035 0.000000 24 C 7.896412 2.531834 9.738135 0.000000 25 C 2.087146 7.657192 5.202293 8.122610 0.000000 26 C 8.912050 3.017880 11.033329 1.399100 9.211209 27 C 8.141528 3.764935 9.692196 1.398722 8.031983 28 C 9.995383 4.397608 12.129749 2.417550 10.092103 29 C 9.312524 4.943825 10.918380 2.418300 9.024094 30 C 10.181136 5.202204 12.082114 2.792497 10.010497 31 C 11.436408 6.605427 13.347030 4.219188 11.123818 32 H 4.767350 4.221320 4.829451 5.677519 5.908325 33 H 3.238323 3.780974 6.088320 4.662066 3.880037 34 H 2.642337 4.406322 5.187477 5.937531 4.126717 35 H 6.316091 4.846449 5.701639 4.826102 6.494155 36 H 5.972462 5.788611 4.296700 6.344171 6.424793 37 H 6.863820 4.692748 5.909590 5.329496 7.510076 38 H 3.744418 5.590420 5.040342 5.599564 3.221467 39 H 4.668058 7.182954 3.362987 7.318941 4.213302 40 H 4.589980 8.502926 2.156410 9.959659 5.817700 41 H 5.635145 9.353993 2.137023 9.740790 5.274012 42 H 1.077115 6.822373 4.895889 8.238497 3.143558 43 H 7.510347 1.076282 9.768395 2.937898 8.441033 44 H 3.128021 8.504405 5.727345 8.732618 1.077061 45 H 9.000539 2.719317 11.276714 2.156614 9.517924 46 H 7.565240 4.027255 8.792137 2.139464 7.353747 47 H 10.826343 5.055484 13.115515 3.397027 10.980785 48 H 9.686327 5.882192 11.069601 3.398077 9.185539 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060075 7.492660 8.367447 33 H 5.702886 5.016076 6.812683 6.247283 7.051874 34 H 6.926200 6.456196 8.163875 7.768199 8.539989 35 H 6.178238 4.575595 7.103726 5.757281 6.927354 36 H 7.653998 6.268852 8.694865 7.498358 8.630575 37 H 6.517115 5.458905 7.590487 6.699529 7.673554 38 H 6.893223 5.304888 7.759298 6.383255 7.540514 39 H 8.694844 6.926436 9.576410 7.997106 9.269961 40 H 11.122613 10.213017 12.353201 11.537619 12.547793 41 H 11.112818 9.388761 12.037313 10.458728 11.743645 42 H 9.189167 8.637624 10.351378 9.863704 10.662782 43 H 2.908289 4.307747 4.241277 5.305489 5.281415 44 H 9.824022 8.502546 10.603586 9.386988 10.406300 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370139 3.318766 0.000000 34 H 9.909980 2.561309 1.772637 0.000000 35 H 8.162803 3.051400 4.246008 4.686547 0.000000 36 H 9.899758 2.502486 4.719849 4.512907 1.770738 37 H 8.970880 2.478189 4.894801 4.821658 1.768292 38 H 8.713371 4.021779 2.544920 3.482242 3.454398 39 H 10.416462 4.278500 4.487971 4.651809 3.448745 40 H 13.901057 4.516154 6.118426 4.701617 6.456063 41 H 12.881616 5.766062 6.551629 6.204164 5.486911 42 H 11.964033 4.685922 3.630337 2.540555 6.708126 43 H 6.614329 5.154683 4.596259 5.166213 5.904582 44 H 11.432368 6.842597 4.767221 5.174695 7.102935 45 H 4.570285 6.834525 5.858988 6.894114 6.664570 46 H 4.584599 5.546140 4.578395 5.999194 3.685726 47 H 2.667719 8.937572 7.673780 8.976746 8.131235 48 H 2.667347 8.015247 6.766833 8.330710 5.952912 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061708 4.609046 2.381089 0.000000 40 H 4.977727 6.181754 5.966492 4.938706 0.000000 41 H 4.436612 6.201639 4.705819 2.493312 4.286128 42 H 6.206944 6.988942 4.556933 5.337544 4.233843 43 H 6.830305 5.665774 6.565504 8.234413 9.341155 44 H 7.102115 8.264600 3.738349 4.569097 6.585330 45 H 7.989540 6.769643 7.381962 9.192501 11.158738 46 H 5.410873 4.803167 4.449742 5.924760 9.460694 47 H 9.690127 8.521481 8.766996 10.624903 13.251731 48 H 7.718264 7.075722 6.508752 7.981332 11.877492 41 42 43 44 45 41 H 0.000000 42 H 6.127821 0.000000 43 H 10.392871 7.468869 0.000000 44 H 5.468294 4.156282 9.291926 0.000000 45 H 11.550388 9.158381 2.244356 10.207847 0.000000 46 H 8.378434 8.120527 4.776500 7.796946 4.282069 47 H 13.082080 11.137513 4.688858 11.499852 2.448299 48 H 10.402229 10.322530 6.323703 9.440421 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900746 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064888812 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666726754 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2730 1485. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3399 473. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000568 -0.000003151 -0.000001993 2 9 0.000000385 -0.000003340 -0.000000841 3 9 0.000000088 0.000000007 -0.000000543 4 8 -0.000000244 0.000001415 0.000000611 5 7 -0.000000664 -0.000001665 0.000003062 6 7 0.000000314 0.000000209 -0.000001357 7 7 -0.000000917 -0.000000268 0.000003813 8 7 -0.000000810 -0.000002263 0.000005074 9 7 -0.000000448 0.000004826 0.000000390 10 6 0.000000027 -0.000000329 0.000000013 11 6 0.000000449 -0.000000620 -0.000001840 12 6 -0.000000106 -0.000001820 0.000001376 13 6 0.000000042 -0.000000204 -0.000000095 14 6 0.000000594 0.000001007 -0.000003070 15 6 0.000000543 -0.000001130 -0.000001743 16 6 0.000000295 -0.000001716 -0.000000518 17 6 -0.000000107 0.000001400 0.000000161 18 6 0.000000314 -0.000000607 -0.000001430 19 6 0.000000223 -0.000001704 -0.000000706 20 6 -0.000000108 0.000001500 -0.000000008 21 6 -0.000000595 -0.000002960 0.000003714 22 6 0.000000536 -0.000002585 -0.000001675 23 6 0.000000110 -0.000000060 -0.000000360 24 6 0.000000155 0.000000508 -0.000001020 25 6 -0.000001095 -0.000000385 0.000005187 26 6 0.000000204 -0.000000211 -0.000001055 27 6 -0.000000025 0.000002338 -0.000000522 28 6 0.000000068 0.000000895 -0.000000682 29 6 -0.000000211 0.000003454 -0.000000210 30 6 -0.000000173 0.000002739 -0.000000264 31 6 -0.000000158 0.000003907 0.000000026 32 1 0.000000630 -0.000001814 -0.000002361 33 1 -0.000000235 -0.000001626 0.000001649 34 1 0.000000028 -0.000003174 0.000000795 35 1 0.000000414 0.000002209 -0.000002593 36 1 0.000000596 0.000001328 -0.000003192 37 1 0.000000915 0.000000722 -0.000004428 38 1 -0.000000505 0.000001419 0.000001891 39 1 -0.000000262 0.000002605 0.000000457 40 1 0.000000428 -0.000002916 -0.000001007 41 1 -0.000000241 0.000002759 0.000000245 42 1 -0.000000388 -0.000004195 0.000003024 43 1 0.000000614 -0.000003421 -0.000001672 44 1 -0.000001374 0.000000431 0.000006209 45 1 0.000000397 -0.000001623 -0.000001333 46 1 -0.000000081 0.000002873 -0.000000545 47 1 0.000000153 0.000000356 -0.000000717 48 1 -0.000000340 0.000004882 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000029 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= -2.27D-11 DEPred=-1.56D-11 R= 1.46D+00 Trust test= 1.46D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.56312951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83165 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27491 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18637 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07004 0.00000 0.00000 0.00003 0.00003 -3.07001 D90 0.07126 0.00000 0.00000 0.00003 0.00003 0.07129 D91 0.07355 0.00000 0.00000 0.00003 0.00003 0.07358 D92 -3.06834 0.00000 0.00000 0.00003 0.00003 -3.06831 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-7.633435D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564439 2.599782 2 9 0 -3.557543 -0.955183 1.729973 3 9 0 -6.923255 -0.957183 -1.512638 4 8 0 -0.782795 0.323004 -1.210291 5 7 0 -2.190469 1.985944 0.815527 6 7 0 1.565186 -1.041343 0.233712 7 7 0 -1.982635 2.729244 -0.292338 8 7 0 -3.806282 3.454644 0.810983 9 7 0 8.666993 0.761062 -1.745552 10 6 0 -1.503976 -0.181575 -0.113332 11 6 0 -0.863021 -1.542986 0.272756 12 6 0 -1.380913 0.814007 1.059669 13 6 0 -2.968597 -0.394087 -0.487067 14 6 0 -0.774505 -2.470724 -0.935629 15 6 0 0.493435 -1.360968 0.887051 16 6 0 -3.929607 -0.773099 0.443010 17 6 0 -3.407207 -0.213356 -1.795957 18 6 0 2.658347 -0.932586 1.061964 19 6 0 -5.260548 -0.969030 0.133878 20 6 0 -4.733950 -0.399460 -2.159452 21 6 0 -3.286264 2.421636 1.449533 22 6 0 2.399022 -1.179768 2.382816 23 6 0 -5.637144 -0.774504 -1.182855 24 6 0 3.955748 -0.572924 0.480574 25 6 0 -2.976675 3.597026 -0.247167 26 6 0 5.120967 -0.528752 1.253746 27 6 0 4.036969 -0.265403 -0.881504 28 6 0 6.333026 -0.185331 0.687626 29 6 0 5.244331 0.078640 -1.459321 30 6 0 6.401067 0.120857 -0.675767 31 6 0 7.651079 0.474213 -1.265732 32 1 0 -1.516356 -1.984670 1.025803 33 1 0 -0.338582 1.115785 1.145168 34 1 0 -1.705195 0.377047 1.998912 35 1 0 -0.101486 -2.047700 -1.677012 36 1 0 -1.756172 -2.607096 -1.386148 37 1 0 -0.393838 -3.444397 -0.632682 38 1 0 -1.026780 1.259127 -1.300740 39 1 0 -2.679452 0.074503 -2.539660 40 1 0 -5.971760 -1.258699 0.891680 41 1 0 -5.066920 -0.258383 -3.176677 42 1 0 -3.653700 1.968001 2.354731 43 1 0 3.073733 -1.158493 3.221085 44 1 0 -3.098680 4.356352 -1.001221 45 1 0 5.086050 -0.768919 2.306768 46 1 0 3.137211 -0.299645 -1.477135 47 1 0 7.227851 -0.154871 1.291974 48 1 0 5.298178 0.315298 -2.512063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518681 4.240063 6.279773 0.000000 5 N 4.941234 3.369767 6.040001 2.975038 0.000000 6 N 2.557699 5.337469 8.666629 3.075646 4.858798 7 N 5.852297 4.488326 6.283996 2.841170 1.350205 8 N 7.008617 4.511428 5.880388 4.799395 2.183564 9 N 9.328493 12.824353 15.686378 9.475066 11.222475 10 C 3.786672 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543406 2.883931 6.361716 2.398239 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822549 14 C 3.954058 4.140965 6.358527 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977141 4.290719 16 C 5.210164 1.351983 3.580556 3.719849 3.282634 17 C 6.197012 3.606257 3.605016 2.741939 3.624530 18 C 2.533473 6.251723 9.921506 4.310580 5.664765 19 C 6.520914 2.334081 2.340032 4.850404 4.315310 20 C 7.351537 4.101266 2.349995 4.127286 4.583661 21 C 5.785908 3.399285 5.780880 4.212634 1.338865 22 C 1.710317 5.996441 10.105887 5.029184 5.791507 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626051 11.066764 5.110333 6.666032 25 C 6.972046 4.996908 6.157737 4.057085 2.083992 26 C 4.692397 8.702020 12.365262 6.453787 7.744212 27 C 4.963130 8.060535 11.000155 4.866667 6.835895 28 C 6.063433 9.975094 13.459789 7.382100 8.796634 29 C 6.277311 9.418777 12.211712 6.037216 8.005560 30 C 6.748423 10.301424 13.394031 7.206555 8.917230 31 C 8.171207 11.689765 14.646538 8.435411 10.172170 32 H 2.788452 2.392100 6.060856 3.295996 4.032917 33 H 3.236875 3.872029 7.397232 2.524681 2.072517 34 H 3.184689 2.297467 6.429565 3.339570 2.055344 35 H 4.386792 4.974482 6.910338 2.510428 5.181398 36 H 4.820704 3.960298 5.425583 3.092552 5.111947 37 H 3.909464 4.667692 7.042290 3.831217 5.900321 38 H 5.131458 4.526936 6.302805 0.971615 2.522106 39 H 6.390507 4.478958 4.486537 2.329439 3.892299 40 H 6.938942 2.573578 2.603267 5.817682 4.983138 41 H 8.298888 5.180634 2.589078 4.749570 5.408204 42 H 5.648165 2.990748 5.848354 4.863897 2.123798 43 H 2.442510 6.799895 11.062931 6.058443 6.586807 44 H 7.925276 5.990190 6.566779 4.655634 3.121579 45 H 4.421379 8.664818 12.603440 6.928588 7.922171 46 H 4.892388 7.452180 10.081994 3.978108 6.234131 47 H 6.760358 10.823911 14.448645 8.405958 9.670307 48 H 7.097904 9.901150 12.328077 6.218754 8.363238 6 7 8 9 10 6 N 0.000000 7 N 5.203949 0.000000 8 N 7.028500 2.251491 0.000000 9 N 7.589585 10.927037 13.014370 0.000000 10 C 3.206150 2.955338 4.401938 10.344144 0.000000 11 C 2.479790 4.452506 5.824841 10.010163 1.553489 12 C 3.578272 2.420356 3.594054 10.432281 1.543457 13 C 4.636125 3.281042 4.147214 11.760319 1.526419 14 C 2.980712 5.377087 6.881301 10.012108 2.539391 15 C 1.295247 4.924603 6.456273 8.845375 2.526140 16 C 5.505317 4.074045 4.245518 12.877025 2.557949 17 C 5.434134 3.598495 4.517701 12.113560 2.540576 18 C 1.375802 6.064804 7.816790 6.845028 4.389792 19 C 6.826847 4.960202 4.705556 14.159868 3.846171 20 C 6.768926 4.565593 4.953602 13.457466 3.829727 21 C 6.083339 2.197314 1.321087 12.483847 3.520768 22 C 2.309349 6.452576 7.902798 7.752271 4.739255 23 C 7.345164 5.140497 5.021269 14.397324 4.310281 24 C 2.448498 6.838574 8.750976 5.378753 5.505858 25 C 6.509548 1.320303 1.352110 12.077369 4.057656 26 C 3.734541 7.966560 9.785666 4.820136 6.773426 27 C 2.820550 6.749123 8.844199 4.820511 5.594568 28 C 4.865295 8.865963 10.773588 3.501916 7.877827 29 C 4.202003 7.785665 9.922967 3.501749 6.886149 30 C 5.056046 8.788467 10.840412 2.586257 7.930794 31 C 6.448514 9.941886 12.019435 1.159565 9.250574 32 H 3.318611 4.916899 5.905594 10.905047 2.132823 33 H 3.017993 2.715250 4.196056 9.464802 2.150606 34 H 3.977833 3.295395 3.911182 11.034073 2.194111 35 H 2.727897 5.317446 7.084591 9.207609 2.809715 36 H 4.013347 5.451993 6.765725 10.959746 2.750785 37 H 3.219174 6.383882 7.831073 10.051021 3.485418 38 H 3.790118 2.022814 4.123748 9.716746 1.926986 39 H 5.191692 3.547345 4.891003 11.394902 2.708207 40 H 7.568734 5.763567 5.187621 15.010913 4.704396 41 H 7.498575 5.172827 5.592604 13.845857 4.699421 42 H 6.386833 3.221634 2.148615 13.041031 3.915779 43 H 3.348707 7.281861 8.626948 7.722482 5.747011 44 H 7.239601 2.096557 2.144263 12.325226 4.891238 45 H 4.094906 8.304143 9.957380 5.620080 7.044877 46 H 2.438929 6.065536 8.218410 5.636988 4.838855 47 H 5.828509 9.780655 11.619468 3.483766 8.844229 48 H 4.828559 7.985271 10.187704 3.483556 7.229806 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065128 1.390048 3.838912 4.483978 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400706 5.861056 4.259193 2.213810 19 C 4.436999 4.368967 2.443189 4.850104 5.816288 20 C 4.712470 4.803967 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376858 22 C 3.901948 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155923 6.497111 24 C 4.919832 5.544266 6.993917 5.289856 3.574053 25 C 5.581897 3.464025 3.998324 6.491619 6.157094 26 C 6.148099 6.641921 8.275845 6.581885 4.716047 27 C 5.193692 5.855487 7.017842 5.293076 4.109098 28 C 7.334742 7.787294 9.377829 7.640352 5.960094 29 C 6.552061 7.126004 8.283776 6.557431 5.490806 30 C 7.512325 8.003212 9.385701 7.633652 6.287950 31 C 8.884026 9.332729 10.683529 8.931522 7.696378 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015113 35 H 2.153199 4.161217 3.517205 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736627 39 H 3.718249 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640879 6.466005 41 H 5.587626 5.716931 3.413998 5.323681 6.974750 42 H 4.944647 2.859099 3.758276 6.230450 5.516778 43 H 4.933408 5.329761 7.130531 5.814565 3.485205 44 H 6.436099 4.443670 4.779953 7.212147 7.011177 45 H 6.334653 6.773664 8.533660 6.910527 4.843370 46 H 4.539809 5.299909 6.186279 4.506477 3.702072 47 H 8.272114 8.666228 10.353249 8.623403 6.853538 48 H 7.012047 7.590536 8.540691 6.864732 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743586 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410763 4.182226 6.836623 4.138280 4.804076 22 C 6.631724 7.218614 1.368576 7.985683 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715244 1.466499 9.231317 9.083539 25 C 4.525750 4.135591 7.347427 5.119584 4.766209 26 C 9.090098 9.062556 2.502870 10.451019 10.430054 27 C 8.091874 7.500313 2.474429 9.379228 8.864544 28 C 10.282361 10.051921 3.768525 11.633219 11.429334 29 C 9.407734 8.663008 3.750569 10.676534 10.014233 30 C 10.429460 9.877690 4.258802 11.740385 11.245472 31 C 11.772335 11.092321 5.685474 13.067210 12.447931 32 H 2.762487 3.830823 4.305384 3.980707 4.797046 33 H 4.117811 4.453458 3.631023 5.440120 5.704011 34 H 2.948164 4.200768 4.651184 4.234478 5.202721 35 H 4.557808 3.782428 4.045016 5.573040 4.940563 36 H 3.381299 2.936640 5.318385 4.156247 3.786663 37 H 4.560111 4.568723 4.300797 5.513612 5.517177 38 H 3.949305 2.842513 4.895522 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637945 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353271 4.695454 7.065875 4.017499 5.210534 43 H 7.544071 8.250248 2.210291 8.889712 9.512425 44 H 5.393284 4.648550 8.085354 5.858483 5.160752 45 H 9.206284 9.448620 2.733142 10.574194 10.794258 46 H 7.338326 6.552748 2.660253 8.577051 7.901310 47 H 11.206775 11.074439 4.640916 12.568378 12.452182 48 H 9.750337 8.750772 4.615147 10.960711 10.063737 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761451 8.801035 0.000000 24 C 7.896393 2.531834 9.738132 0.000000 25 C 2.087147 7.657198 5.202296 8.122597 0.000000 26 C 8.912051 3.017881 11.033330 1.399100 9.211221 27 C 8.141478 3.764933 9.692186 1.398722 8.031933 28 C 9.995375 4.397609 12.129749 2.417550 10.092105 29 C 9.312471 4.943824 10.918370 2.418300 9.024040 30 C 10.181103 5.202204 12.082108 2.792497 10.010469 31 C 11.436372 6.605427 13.347024 4.219188 11.123785 32 H 4.767353 4.221319 4.829448 5.677519 5.908326 33 H 3.238320 3.780980 6.088320 4.662048 3.880037 34 H 2.642336 4.406319 5.187479 5.937514 4.126717 35 H 6.316095 4.846447 5.701643 4.826105 6.494158 36 H 5.972471 5.788609 4.296704 6.344174 6.424798 37 H 6.863825 4.692743 5.909592 5.329502 7.510080 38 H 3.744422 5.590430 5.040339 5.599560 3.221471 39 H 4.668074 7.182957 3.362987 7.318939 4.213316 40 H 4.589984 8.502923 2.156410 9.959655 5.817694 41 H 5.635163 9.353994 2.137022 9.740789 5.274024 42 H 1.077115 6.822365 4.895907 8.238474 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441041 44 H 3.128021 8.504414 5.727345 8.732607 1.077061 45 H 9.000563 2.719320 11.276719 2.156613 9.517961 46 H 7.565170 4.027252 8.792122 2.139464 7.353670 47 H 10.826349 5.055486 13.115518 3.397027 10.980803 48 H 9.686256 5.882191 11.069586 3.398077 9.185460 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060073 7.492661 8.367446 33 H 5.702891 5.016027 6.812680 6.247235 7.051847 34 H 6.926199 6.456159 8.163868 7.768162 8.539966 35 H 6.178233 4.575612 7.103723 5.757297 6.927360 36 H 7.653992 6.268866 8.694862 7.498372 8.630580 37 H 6.517105 5.458934 7.590482 6.699557 7.673566 38 H 6.893236 5.304857 7.759304 6.383223 7.540501 39 H 8.694848 6.926423 9.576412 7.997093 9.269955 40 H 11.122612 10.213005 12.353199 11.537607 12.547785 41 H 11.112821 9.388753 12.037315 10.458719 11.743641 42 H 9.189163 8.637575 10.351366 9.863652 10.662748 43 H 2.908292 4.307746 4.241279 5.305487 5.281415 44 H 9.824038 8.502496 10.603592 9.386933 10.406273 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370110 3.318767 0.000000 34 H 9.909955 2.561310 1.772638 0.000000 35 H 8.162810 3.051400 4.246004 4.686545 0.000000 36 H 9.899765 2.502486 4.719848 4.512908 1.770738 37 H 8.970894 2.478189 4.894799 4.821657 1.768292 38 H 8.713355 4.021779 2.544922 3.482243 3.454396 39 H 10.416455 4.278495 4.487973 4.651811 3.448741 40 H 13.901049 4.516155 6.118425 4.701617 6.456069 41 H 12.881612 5.766057 6.551631 6.204167 5.486911 42 H 11.963995 4.685925 3.630333 2.540553 6.708132 43 H 6.614329 5.154682 4.596267 5.166212 5.904580 44 H 11.432335 6.842597 4.767222 5.174695 7.102939 45 H 4.570285 6.834521 5.859015 6.894129 6.664557 46 H 4.584599 5.546142 4.578324 5.999143 3.685757 47 H 2.667719 8.937570 7.673788 8.976748 8.131227 48 H 2.667347 8.015249 6.766770 8.330663 5.952935 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792708 0.000000 39 H 3.061701 4.609041 2.381089 0.000000 40 H 4.977736 6.181761 5.966488 4.938706 0.000000 41 H 4.436609 6.201636 4.705817 2.493313 4.286128 42 H 6.206956 6.988947 4.556937 5.337561 4.233853 43 H 6.830303 5.665768 6.565516 8.234416 9.341152 44 H 7.102120 8.264604 3.738353 4.569111 6.585322 45 H 7.989526 6.769617 7.381990 9.192511 11.158742 46 H 5.410897 4.803215 4.449686 5.924738 9.460678 47 H 9.690119 8.521468 8.767011 10.624909 13.251732 48 H 7.718285 7.075763 6.508703 7.981311 11.877476 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392873 7.468861 0.000000 44 H 5.468305 4.156283 9.291936 0.000000 45 H 11.550395 9.158398 2.244362 10.207889 0.000000 46 H 8.378420 8.120461 4.776496 7.796867 4.282069 47 H 13.082085 11.137512 4.688861 11.499874 2.448300 48 H 10.402216 10.322462 6.323701 9.440338 4.943850 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068838126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670676125 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 417. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2802 2615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 417. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2328 2221. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000781 -0.000003300 -0.000002041 2 9 0.000000413 -0.000003345 -0.000000810 3 9 0.000000112 0.000000006 -0.000000521 4 8 -0.000000232 0.000001374 0.000000646 5 7 -0.000000477 -0.000001671 0.000002805 6 7 0.000000261 0.000000077 -0.000001496 7 7 -0.000000823 -0.000000207 0.000004197 8 7 -0.000001211 -0.000002092 0.000005147 9 7 -0.000000503 0.000004779 0.000000419 10 6 -0.000000030 -0.000000253 0.000000068 11 6 0.000000419 -0.000000631 -0.000001887 12 6 -0.000000240 -0.000001755 0.000001328 13 6 0.000000011 -0.000000244 -0.000000162 14 6 0.000000603 0.000001019 -0.000003108 15 6 0.000000372 -0.000000994 -0.000001683 16 6 0.000000210 -0.000001726 -0.000000633 17 6 -0.000000112 0.000001404 0.000000199 18 6 0.000000340 -0.000000692 -0.000001188 19 6 0.000000314 -0.000001712 -0.000000663 20 6 -0.000000093 0.000001513 0.000000034 21 6 -0.000000453 -0.000002986 0.000003626 22 6 0.000000493 -0.000002432 -0.000001615 23 6 0.000000089 -0.000000065 -0.000000397 24 6 0.000000252 0.000000501 -0.000000965 25 6 -0.000000932 -0.000000659 0.000005068 26 6 0.000000220 -0.000000181 -0.000000994 27 6 -0.000000070 0.000002310 -0.000000618 28 6 0.000000054 0.000000884 -0.000000493 29 6 -0.000000305 0.000003429 -0.000000349 30 6 -0.000000234 0.000002704 -0.000000228 31 6 0.000000084 0.000004013 -0.000000096 32 1 0.000000648 -0.000001811 -0.000002388 33 1 -0.000000265 -0.000001647 0.000001650 34 1 0.000000064 -0.000003155 0.000000769 35 1 0.000000412 0.000002191 -0.000002580 36 1 0.000000611 0.000001338 -0.000003178 37 1 0.000000908 0.000000727 -0.000004418 38 1 -0.000000498 0.000001437 0.000001901 39 1 -0.000000298 0.000002607 0.000000479 40 1 0.000000407 -0.000002928 -0.000001019 41 1 -0.000000241 0.000002769 0.000000232 42 1 -0.000000403 -0.000004185 0.000003099 43 1 0.000000562 -0.000003403 -0.000001729 44 1 -0.000001404 0.000000469 0.000006204 45 1 0.000000403 -0.000001571 -0.000001378 46 1 -0.000000057 0.000002848 -0.000000553 47 1 0.000000158 0.000000393 -0.000000721 48 1 -0.000000318 0.000004852 0.000000042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000053 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 7.73D-12 DEPred=-7.63D-12 R=-1.01D+00 Trust test=-1.01D+00 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-6.05557261D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.88953 0.00000 0.00000 0.00001 0.00001 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00001 0.00001 -0.81257 D7 1.30987 -0.00000 0.00000 0.00001 0.00001 1.30988 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02674 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00001 -0.00001 -1.01145 D11 1.06432 -0.00000 0.00000 -0.00001 -0.00001 1.06432 D12 3.13147 -0.00000 0.00000 -0.00001 -0.00001 3.13146 D13 1.97097 -0.00000 0.00000 -0.00002 -0.00002 1.97095 D14 -2.23646 -0.00000 0.00000 -0.00002 -0.00002 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00002 -0.00002 -0.16933 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00001 -0.00001 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00001 -0.00001 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00001 -0.00001 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00001 -0.00001 -2.98643 D34 -0.83164 -0.00000 0.00000 -0.00001 -0.00001 -0.83165 D35 1.21776 -0.00000 0.00000 -0.00001 -0.00001 1.21776 D36 1.16959 -0.00000 0.00000 -0.00001 -0.00001 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00001 -0.00001 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83357 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00001 -0.00001 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00001 -0.00001 0.10127 D50 1.18378 -0.00000 0.00000 -0.00001 -0.00001 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00001 -0.00001 -1.95813 D52 -0.93770 0.00000 0.00000 -0.00001 -0.00001 -0.93771 D53 2.20358 -0.00000 0.00000 -0.00001 -0.00001 2.20357 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00003 -0.00003 1.84480 D64 -1.29073 -0.00000 0.00000 -0.00003 -0.00003 -1.29076 D65 -2.27491 -0.00000 0.00000 -0.00003 -0.00003 -2.27494 D66 0.87271 -0.00000 0.00000 -0.00003 -0.00003 0.87268 D67 -0.18637 -0.00000 0.00000 -0.00003 -0.00003 -0.18640 D68 2.96125 -0.00000 0.00000 -0.00003 -0.00003 2.96122 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 0.00000 -0.00009 -0.00009 -3.07009 D90 0.07129 -0.00000 0.00000 -0.00009 -0.00009 0.07120 D91 0.07358 -0.00000 0.00000 -0.00009 -0.00009 0.07349 D92 -3.06831 -0.00000 0.00000 -0.00010 -0.00010 -3.06840 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00001 0.00001 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000464 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.330622D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564411 2.599772 2 9 0 -3.557544 -0.955229 1.729959 3 9 0 -6.923250 -0.957188 -1.512659 4 8 0 -0.782799 0.323042 -1.210272 5 7 0 -2.190494 1.985940 0.815564 6 7 0 1.565194 -1.041337 0.233699 7 7 0 -1.982652 2.729263 -0.292283 8 7 0 -3.806329 3.454616 0.811020 9 7 0 8.667027 0.760982 -1.745563 10 6 0 -1.503981 -0.181559 -0.113324 11 6 0 -0.863015 -1.542972 0.272743 12 6 0 -1.380931 0.814005 1.059693 13 6 0 -2.968599 -0.394077 -0.487067 14 6 0 -0.774495 -2.470691 -0.935656 15 6 0 0.493440 -1.360954 0.887039 16 6 0 -3.929607 -0.773120 0.443000 17 6 0 -3.407209 -0.213318 -1.795953 18 6 0 2.658353 -0.932572 1.061953 19 6 0 -5.260545 -0.969057 0.133860 20 6 0 -4.733949 -0.399427 -2.159455 21 6 0 -3.286306 2.421605 1.449561 22 6 0 2.399023 -1.179739 2.382807 23 6 0 -5.637142 -0.774504 -1.182869 24 6 0 3.955759 -0.572924 0.480564 25 6 0 -2.976706 3.597028 -0.247114 26 6 0 5.120955 -0.528644 1.253763 27 6 0 4.037008 -0.265529 -0.881541 28 6 0 6.333020 -0.185243 0.687643 29 6 0 5.244375 0.078493 -1.459359 30 6 0 6.401089 0.120816 -0.675778 31 6 0 7.651108 0.474150 -1.265743 32 1 0 -1.516346 -1.984672 1.025785 33 1 0 -0.338603 1.115789 1.145203 34 1 0 -1.705215 0.377028 1.998928 35 1 0 -0.101479 -2.047652 -1.677034 36 1 0 -1.756162 -2.607063 -1.386176 37 1 0 -0.393821 -3.444366 -0.632724 38 1 0 -1.026786 1.259166 -1.300704 39 1 0 -2.679455 0.074565 -2.539649 40 1 0 -5.971756 -1.258751 0.891653 41 1 0 -5.066919 -0.258328 -3.176678 42 1 0 -3.653749 1.967950 2.354745 43 1 0 3.073733 -1.158464 3.221077 44 1 0 -3.098710 4.356367 -1.001157 45 1 0 5.086017 -0.768703 2.306809 46 1 0 3.137267 -0.299851 -1.477193 47 1 0 7.227827 -0.154698 1.292012 48 1 0 5.298244 0.315052 -2.512121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433315 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518663 4.240064 6.279774 0.000000 5 N 4.941210 3.369780 6.040000 2.975037 0.000000 6 N 2.557699 5.337477 8.666633 3.075655 4.858824 7 N 5.852268 4.488343 6.284007 2.841170 1.350205 8 N 7.008597 4.511438 5.880365 4.799387 2.183564 9 N 9.328494 12.824382 15.686398 9.475101 11.222551 10 C 3.786658 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119200 6.344860 2.384906 3.809209 12 C 3.543383 2.883936 6.361715 2.398238 1.445137 13 C 4.970089 2.361557 4.124099 2.411433 2.822548 14 C 3.954069 4.140953 6.358522 2.807210 4.993334 15 C 1.743272 4.157595 7.805694 2.977136 4.290723 16 C 5.210159 1.351983 3.580555 3.719849 3.282641 17 C 6.197007 3.606257 3.605016 2.741940 3.624522 18 C 2.533473 6.251730 9.921509 4.310580 5.664780 19 C 6.520912 2.334081 2.340032 4.850405 4.315315 20 C 7.351534 4.101266 2.349995 4.127287 4.583654 21 C 5.785890 3.399293 5.780860 4.212627 1.338865 22 C 1.710317 5.996441 10.105887 5.029171 5.791497 23 C 7.462298 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626065 11.066771 5.110343 6.666065 25 C 6.972019 4.996922 6.157734 4.057079 2.083992 26 C 4.692395 8.702016 12.365258 6.453770 7.744187 27 C 4.963134 8.060573 11.000179 4.866725 6.836011 28 C 6.063432 9.975097 13.459789 7.382094 8.796630 29 C 6.277314 9.418817 12.211739 6.037274 8.005680 30 C 6.748424 10.301448 13.394046 7.206582 8.917291 31 C 8.171208 11.689792 14.646556 8.435443 10.172240 32 H 2.788455 2.392092 6.060860 3.295995 4.032918 33 H 3.236843 3.872033 7.397231 2.524682 2.072516 34 H 3.184672 2.297472 6.429561 3.339570 2.055345 35 H 4.386801 4.974472 6.910331 2.510429 5.181399 36 H 4.820713 3.960281 5.425577 3.092554 5.111944 37 H 3.909485 4.667678 7.042285 3.831218 5.900322 38 H 5.131432 4.526941 6.302811 0.971615 2.522104 39 H 6.390501 4.478958 4.486537 2.329440 3.892286 40 H 6.938940 2.573578 2.603266 5.817683 4.983147 41 H 8.298886 5.180634 2.589079 4.749572 5.408194 42 H 5.648154 2.990750 5.848323 4.863889 2.123798 43 H 2.442508 6.799895 11.062931 6.058428 6.586794 44 H 7.925247 5.990206 6.566780 4.655629 3.121579 45 H 4.421375 8.664796 12.603426 6.928547 7.922088 46 H 4.892394 7.452237 10.082031 3.978211 6.234309 47 H 6.760355 10.823903 14.448638 8.405938 9.670269 48 H 7.097908 9.901204 12.328115 6.218839 8.363405 6 7 8 9 10 6 N 0.000000 7 N 5.203969 0.000000 8 N 7.028525 2.251491 0.000000 9 N 7.589589 10.927114 13.014468 0.000000 10 C 3.206163 2.955341 4.401930 10.344176 0.000000 11 C 2.479791 4.452508 5.824837 10.010168 1.553489 12 C 3.578298 2.420355 3.594053 10.432341 1.543457 13 C 4.636133 3.281050 4.147199 11.760347 1.526419 14 C 2.980703 5.377090 6.881291 10.012093 2.539390 15 C 1.295247 4.924602 6.456276 8.845379 2.526141 16 C 5.505324 4.074059 4.245514 12.877052 2.557949 17 C 5.434142 3.598495 4.517671 12.113586 2.540576 18 C 1.375802 6.064810 7.816809 6.845029 4.389797 19 C 6.826852 4.960217 4.705548 14.159892 3.846171 20 C 6.768932 4.565596 4.953570 13.457489 3.829728 21 C 6.083366 2.197314 1.321087 12.483936 3.520761 22 C 2.309349 6.452556 7.902794 7.752271 4.739248 23 C 7.345169 5.140507 5.021247 14.397346 4.310282 24 C 2.448500 6.838600 8.751016 5.378754 5.505872 25 C 6.509568 1.320303 1.352111 12.077460 4.057653 26 C 3.734544 7.966521 9.785642 4.820137 6.773417 27 C 2.820550 6.749245 8.844330 4.820512 5.594619 28 C 4.865298 8.865947 10.773588 3.501916 7.877826 29 C 4.202004 7.785793 9.923108 3.501749 6.886200 30 C 5.056049 8.788526 10.840488 2.586257 7.930821 31 C 6.448517 9.941956 12.019525 1.159565 9.250604 32 H 3.318609 4.916902 5.905591 10.905047 2.132824 33 H 3.018026 2.715246 4.196059 9.464871 2.150607 34 H 3.977860 3.295395 3.911183 11.034130 2.194111 35 H 2.727888 5.317449 7.084580 9.207596 2.809715 36 H 4.013340 5.451997 6.765708 10.959733 2.750784 37 H 3.219158 6.383884 7.831064 10.050987 3.485418 38 H 3.790129 2.022814 4.123741 9.716795 1.926986 39 H 5.191700 3.547338 4.890968 11.394929 2.708208 40 H 7.568738 5.763585 5.187621 15.010936 4.704396 41 H 7.498580 5.172827 5.592565 13.845879 4.699421 42 H 6.386862 3.221634 2.148615 13.041120 3.915771 43 H 3.348707 7.281837 8.626943 7.722482 5.747003 44 H 7.239619 2.096557 2.144263 12.325319 4.891235 45 H 4.094912 8.304043 9.957290 5.620079 7.044846 46 H 2.438928 6.065733 8.218605 5.636988 4.838937 47 H 5.828513 9.780601 11.619428 3.483767 8.844216 48 H 4.828559 7.985458 10.187903 3.483556 7.229876 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054120 0.000000 15 C 1.500154 2.876373 3.848212 2.482216 0.000000 16 C 3.166330 3.065131 1.390048 3.838902 4.483979 17 C 3.538418 3.649097 1.392205 3.573097 4.871404 18 C 3.659983 4.400722 5.861061 4.259190 2.213810 19 C 4.436997 4.368968 2.443189 4.850094 5.816288 20 C 4.712474 4.803963 2.431742 4.633044 6.126276 21 C 4.793235 2.523257 3.432132 5.994415 5.376863 22 C 3.901948 4.473668 6.137166 4.769693 2.429281 23 C 5.049914 5.066337 2.783879 5.155919 6.497113 24 C 4.919834 5.544296 6.993928 5.289849 3.574054 25 C 5.581894 3.464024 3.998320 6.491613 6.157094 26 C 6.148102 6.641905 8.275838 6.581903 4.716050 27 C 5.193694 5.855582 7.017882 5.293036 4.109100 28 C 7.334746 7.787295 9.377829 7.640363 5.960097 29 C 6.552064 7.126099 8.283817 6.557393 5.490808 30 C 7.512329 8.003263 9.385723 7.633640 6.287953 31 C 8.884031 9.332785 10.683554 8.931508 7.696381 32 H 1.090418 2.802156 2.632062 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169271 2.625491 34 H 2.715771 1.085482 2.893253 4.193748 3.015122 35 H 2.153200 4.161220 3.517201 1.086993 2.720286 36 H 2.163796 4.222177 2.678750 1.088685 3.432346 37 H 2.157618 4.687471 3.994366 1.088450 2.727181 38 H 3.217846 2.427975 2.676912 3.756161 3.736621 39 H 3.718256 3.897204 2.125164 3.560898 4.885711 40 H 5.153937 5.039864 3.415770 5.640867 6.466006 41 H 5.587631 5.716926 3.413998 5.323686 6.974752 42 H 4.944643 2.859099 3.758257 6.230439 5.516787 43 H 4.933407 5.329751 7.130526 5.814571 3.485204 44 H 6.436097 4.443669 4.779951 7.212141 7.011175 45 H 6.334658 6.773602 8.533635 6.910568 4.843374 46 H 4.539811 5.300055 6.186342 4.506406 3.702074 47 H 8.272118 8.666203 10.353238 8.623427 6.853541 48 H 7.012049 7.590665 8.540749 6.864675 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618893 6.743589 0.000000 19 C 1.380346 2.780320 7.973183 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410757 4.182200 6.836645 4.138269 4.804049 22 C 6.631723 7.218610 1.368576 7.985683 8.492369 23 C 2.357779 2.379790 8.595315 1.383275 1.382085 24 C 7.887996 7.715253 1.466499 9.231326 9.083547 25 C 4.525756 4.135574 7.347437 5.119590 4.766194 26 C 9.090093 9.062548 2.502870 10.451015 10.430048 27 C 8.091910 7.500349 2.474430 9.379258 8.864574 28 C 10.282362 10.051920 3.768526 11.633220 11.429333 29 C 9.407771 8.663046 3.750570 10.676566 10.014265 30 C 10.429481 9.877710 4.258804 11.740403 11.245489 31 C 11.772359 11.092344 5.685476 13.067231 12.447952 32 H 2.762486 3.830830 4.305384 3.980708 4.797054 33 H 4.117812 4.453456 3.631041 5.440121 5.704008 34 H 2.948164 4.200763 4.651204 4.234477 5.202716 35 H 4.557799 3.782429 4.045013 5.573030 4.940562 36 H 3.381286 2.936645 5.318383 4.156233 3.786665 37 H 4.560101 4.568728 4.300792 5.513602 5.517180 38 H 3.949311 2.842515 4.895520 4.994764 4.151077 39 H 3.343298 1.079623 6.517520 3.859899 2.142466 40 H 2.146509 3.859153 8.637951 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079593 42 H 3.353257 4.695424 7.065902 4.017479 5.210500 43 H 7.544069 8.250243 2.210291 8.889712 9.512422 44 H 5.393293 4.648537 8.085361 5.858493 5.160740 45 H 9.206263 9.448598 2.733143 10.574176 10.794240 46 H 7.338381 6.552806 2.660255 8.577097 7.901357 47 H 11.206766 11.074428 4.640916 12.568371 12.452173 48 H 9.750389 8.750827 4.615148 10.960757 10.063784 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761430 8.801034 0.000000 24 C 7.896433 2.531834 9.738140 0.000000 25 C 2.087146 7.657184 5.202292 8.122628 0.000000 26 C 8.912034 3.017877 11.033326 1.399100 9.211185 27 C 8.141600 3.764937 9.692214 1.398722 8.032063 28 C 9.995380 4.397606 12.129749 2.417551 10.092094 29 C 9.312600 4.943826 10.918400 2.418300 9.024179 30 C 10.181175 5.202204 12.082125 2.792498 10.010537 31 C 11.436454 6.605427 13.347044 4.219189 11.123867 32 H 4.767349 4.221320 4.829453 5.677519 5.908325 33 H 3.238324 3.780967 6.088320 4.662085 3.880036 34 H 2.642337 4.406320 5.187475 5.937547 4.126717 35 H 6.316088 4.846452 5.701637 4.826099 6.494153 36 H 5.972456 5.788613 4.296697 6.344168 6.424791 37 H 6.863817 4.692754 5.909588 5.329487 7.510075 38 H 3.744416 5.590410 5.040345 5.599574 3.221465 39 H 4.668046 7.182952 3.362986 7.318947 4.213291 40 H 4.589980 8.502925 2.156410 9.959664 5.817706 41 H 5.635131 9.353992 2.137023 9.740796 5.274003 42 H 1.077115 6.822373 4.895877 8.238519 3.143558 43 H 7.510344 1.076282 9.768393 2.937898 8.441024 44 H 3.128021 8.504396 5.727345 8.732636 1.077061 45 H 9.000485 2.719313 11.276702 2.156614 9.517859 46 H 7.565349 4.027258 8.792165 2.139464 7.353872 47 H 10.826318 5.055481 13.115510 3.397027 10.980750 48 H 9.686433 5.882194 11.069630 3.398078 9.185664 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447013 2.446711 1.426692 32 H 6.798953 6.118258 8.060076 7.492659 8.367447 33 H 5.702870 5.016144 6.812680 6.247349 7.051907 34 H 6.926190 6.456245 8.163874 7.768248 8.540015 35 H 6.178251 4.575571 7.103735 5.757260 6.927349 36 H 7.654008 6.268832 8.694872 7.498339 8.630570 37 H 6.517134 5.458861 7.590497 6.699487 7.673538 38 H 6.893207 5.304941 7.759291 6.383309 7.540538 39 H 8.694840 6.926461 9.576410 7.997133 9.269975 40 H 11.122609 10.213034 12.353201 11.537638 12.547803 41 H 11.112815 9.388780 12.037314 10.458749 11.743656 42 H 9.189155 8.637691 10.351378 9.863774 10.662821 43 H 2.908284 4.307750 4.241274 5.305491 5.281415 44 H 9.823996 8.502628 10.603575 9.387077 10.406341 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370176 3.318765 0.000000 34 H 9.910009 2.561309 1.772637 0.000000 35 H 8.162797 3.051400 4.246011 4.686548 0.000000 36 H 9.899753 2.502486 4.719849 4.512906 1.770738 37 H 8.970862 2.478189 4.894802 4.821659 1.768292 38 H 8.713399 4.021779 2.544919 3.482241 3.454398 39 H 10.416479 4.278504 4.487969 4.651806 3.448749 40 H 13.901070 4.516153 6.118427 4.701617 6.456057 41 H 12.881631 5.766066 6.551627 6.204162 5.486912 42 H 11.964078 4.685920 3.630339 2.540555 6.708123 43 H 6.614329 5.154683 4.596251 5.166210 5.904585 44 H 11.432418 6.842597 4.767220 5.174695 7.102933 45 H 4.570285 6.834530 5.858937 6.894079 6.664596 46 H 4.584599 5.546137 4.578501 5.999268 3.685679 47 H 2.667720 8.937575 7.673758 8.976731 8.131251 48 H 2.667347 8.015244 6.766923 8.330777 5.952878 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935355 4.792709 0.000000 39 H 3.061715 4.609052 2.381088 0.000000 40 H 4.977719 6.181747 5.966496 4.938706 0.000000 41 H 4.436616 6.201643 4.705820 2.493312 4.286128 42 H 6.206937 6.988938 4.556931 5.337532 4.233839 43 H 6.830308 5.665780 6.565493 8.234410 9.341154 44 H 7.102114 8.264599 3.738348 4.569087 6.585337 45 H 7.989563 6.769686 7.381922 9.192487 11.158726 46 H 5.410837 4.803092 4.449834 5.924801 9.460721 47 H 9.690141 8.521505 8.766974 10.624897 13.251725 48 H 7.718235 7.075660 6.508832 7.981371 11.877518 41 42 43 44 45 41 H 0.000000 42 H 6.127806 0.000000 43 H 10.392869 7.468869 0.000000 44 H 5.468285 4.156282 9.291914 0.000000 45 H 11.550377 9.158333 2.244346 10.207778 0.000000 46 H 8.378463 8.120626 4.776505 7.797075 4.282069 47 H 13.082076 11.137492 4.688852 11.499813 2.448298 48 H 10.402259 10.322627 6.323707 9.440554 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900755 0.0620328 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4058240088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3660078027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000004 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3634. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2204. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000547 -0.000003057 -0.000002026 2 9 0.000000385 -0.000003345 -0.000000805 3 9 0.000000080 0.000000008 -0.000000552 4 8 -0.000000241 0.000001440 0.000000578 5 7 -0.000000688 -0.000001677 0.000003080 6 7 0.000000264 0.000000251 -0.000001385 7 7 -0.000001004 -0.000000319 0.000003745 8 7 -0.000000785 -0.000002257 0.000005059 9 7 -0.000000400 0.000004840 0.000000369 10 6 0.000000039 -0.000000353 0.000000078 11 6 0.000000465 -0.000000636 -0.000001886 12 6 -0.000000060 -0.000001837 0.000001436 13 6 0.000000061 -0.000000191 -0.000000110 14 6 0.000000598 0.000001022 -0.000003059 15 6 0.000000553 -0.000001204 -0.000001728 16 6 0.000000302 -0.000001700 -0.000000525 17 6 -0.000000125 0.000001397 0.000000138 18 6 0.000000299 -0.000000591 -0.000001386 19 6 0.000000161 -0.000001707 -0.000000746 20 6 -0.000000097 0.000001495 -0.000000000 21 6 -0.000000567 -0.000002995 0.000003738 22 6 0.000000533 -0.000002669 -0.000001628 23 6 0.000000147 -0.000000057 -0.000000341 24 6 0.000000186 0.000000529 -0.000001039 25 6 -0.000001052 -0.000000302 0.000005180 26 6 0.000000271 -0.000000202 -0.000001053 27 6 -0.000000006 0.000002352 -0.000000554 28 6 0.000000075 0.000000941 -0.000000864 29 6 -0.000000023 0.000003464 -0.000000121 30 6 -0.000000092 0.000002769 -0.000000292 31 6 -0.000000462 0.000003812 0.000000172 32 1 0.000000619 -0.000001819 -0.000002334 33 1 -0.000000236 -0.000001626 0.000001643 34 1 0.000000029 -0.000003177 0.000000784 35 1 0.000000401 0.000002206 -0.000002585 36 1 0.000000595 0.000001323 -0.000003195 37 1 0.000000917 0.000000722 -0.000004431 38 1 -0.000000505 0.000001429 0.000001880 39 1 -0.000000258 0.000002602 0.000000457 40 1 0.000000439 -0.000002914 -0.000001001 41 1 -0.000000241 0.000002756 0.000000254 42 1 -0.000000407 -0.000004210 0.000003018 43 1 0.000000622 -0.000003427 -0.000001687 44 1 -0.000001382 0.000000443 0.000006198 45 1 0.000000382 -0.000001632 -0.000001320 46 1 -0.000000113 0.000002874 -0.000000549 47 1 0.000000125 0.000000347 -0.000000723 48 1 -0.000000356 0.000004881 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000046 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= 2.18D-11 DEPred=-4.33D-11 R=-5.04D-01 Trust test=-5.04D-01 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.93523690D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63607 0.36393 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 0.00000 -0.00000 0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 -0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87201 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 -0.00000 0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A51 2.06683 0.00000 -0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A75 2.09043 0.00000 -0.00000 0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 -0.00000 0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30988 -0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02674 0.00000 0.00000 0.00000 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01145 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97095 0.00000 0.00001 0.00001 0.00001 1.97096 D14 -2.23647 0.00000 0.00001 0.00001 0.00001 -2.23646 D15 -0.16933 0.00000 0.00001 0.00001 0.00001 -0.16932 D16 -0.02084 -0.00000 -0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 -0.00000 -0.00001 -3.01607 D19 0.13199 -0.00000 -0.00000 -0.00000 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13919 0.00000 0.00000 -0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98643 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83165 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83357 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04001 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95813 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93771 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20357 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84480 0.00000 0.00001 0.00000 0.00001 1.84482 D64 -1.29076 0.00000 0.00001 0.00000 0.00001 -1.29075 D65 -2.27494 0.00000 0.00001 0.00000 0.00001 -2.27493 D66 0.87268 0.00000 0.00001 0.00000 0.00001 0.87269 D67 -0.18640 0.00000 0.00001 0.00000 0.00001 -0.18639 D68 2.96122 0.00000 0.00001 0.00000 0.00001 2.96124 D69 0.00562 0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07009 0.00000 0.00003 -0.00000 0.00003 -3.07007 D90 0.07120 0.00000 0.00003 -0.00000 0.00003 0.07123 D91 0.07349 0.00000 0.00003 -0.00000 0.00003 0.07352 D92 -3.06840 0.00000 0.00003 -0.00000 0.00003 -3.06837 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 -0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 -0.00000 0.00000 -3.13391 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13458 D112 -0.00411 0.00000 -0.00000 0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.510773D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564425 2.599774 2 9 0 -3.557543 -0.955209 1.729964 3 9 0 -6.923253 -0.957184 -1.512648 4 8 0 -0.782798 0.323026 -1.210282 5 7 0 -2.190482 1.985941 0.815548 6 7 0 1.565191 -1.041340 0.233703 7 7 0 -1.982646 2.729253 -0.292307 8 7 0 -3.806305 3.454630 0.811011 9 7 0 8.667014 0.761017 -1.745555 10 6 0 -1.503979 -0.181566 -0.113329 11 6 0 -0.863018 -1.542978 0.272746 12 6 0 -1.380922 0.814005 1.059682 13 6 0 -2.968599 -0.394081 -0.487068 14 6 0 -0.774500 -2.470705 -0.935648 15 6 0 0.493438 -1.360961 0.887042 16 6 0 -3.929607 -0.773110 0.443004 17 6 0 -3.407209 -0.213334 -1.795955 18 6 0 2.658350 -0.932578 1.061956 19 6 0 -5.260547 -0.969045 0.133869 20 6 0 -4.733951 -0.399441 -2.159453 21 6 0 -3.286284 2.421619 1.449553 22 6 0 2.399021 -1.179754 2.382810 23 6 0 -5.637144 -0.774503 -1.182861 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976692 3.597028 -0.247133 26 6 0 5.120958 -0.528681 1.253759 27 6 0 4.036994 -0.265484 -0.881528 28 6 0 6.333021 -0.185271 0.687639 29 6 0 5.244359 0.078547 -1.459344 30 6 0 6.401080 0.120834 -0.675772 31 6 0 7.651096 0.474178 -1.265736 32 1 0 -1.516350 -1.984672 1.025789 33 1 0 -0.338593 1.115786 1.145186 34 1 0 -1.705204 0.377034 1.998920 35 1 0 -0.101483 -2.047672 -1.677028 36 1 0 -1.756167 -2.607077 -1.386167 37 1 0 -0.393828 -3.444379 -0.632710 38 1 0 -1.026785 1.259149 -1.300721 39 1 0 -2.679456 0.074538 -2.539654 40 1 0 -5.971758 -1.258727 0.891666 41 1 0 -5.066922 -0.258351 -3.176677 42 1 0 -3.653722 1.967973 2.354745 43 1 0 3.073732 -1.158481 3.221079 44 1 0 -3.098698 4.356362 -1.001180 45 1 0 5.086026 -0.768778 2.306796 46 1 0 3.137247 -0.299778 -1.477172 47 1 0 7.227833 -0.154755 1.292001 48 1 0 5.298220 0.315142 -2.512099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518671 4.240064 6.279774 0.000000 5 N 4.941219 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337473 8.666632 3.075652 4.858812 7 N 5.852280 4.488334 6.284000 2.841170 1.350205 8 N 7.008604 4.511434 5.880380 4.799392 2.183564 9 N 9.328494 12.824369 15.686392 9.475088 11.222518 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543392 2.883934 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411433 2.822548 14 C 3.954065 4.140960 6.358525 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210159 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664772 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351534 4.101266 2.349995 4.127287 4.583657 21 C 5.785895 3.399290 5.780873 4.212631 1.338865 22 C 1.710317 5.996439 10.105886 5.029178 5.791500 23 C 7.462297 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626058 11.066768 5.110340 6.666050 25 C 6.972030 4.996915 6.157737 4.057083 2.083992 26 C 4.692396 8.702015 12.365259 6.453776 7.744192 27 C 4.963133 8.060558 11.000172 4.866704 6.835966 28 C 6.063432 9.975094 13.459789 7.382096 8.796626 29 C 6.277313 9.418801 12.211731 6.037253 8.005632 30 C 6.748423 10.301437 13.394041 7.206572 8.917264 31 C 8.171208 11.689780 14.646550 8.435431 10.172209 32 H 2.788453 2.392096 6.060858 3.295995 4.032917 33 H 3.236856 3.872031 7.397232 2.524681 2.072516 34 H 3.184677 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910335 2.510428 5.181398 36 H 4.820709 3.960290 5.425581 3.092553 5.111946 37 H 3.909476 4.667686 7.042288 3.831217 5.900321 38 H 5.131444 4.526938 6.302808 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329439 3.892292 40 H 6.938939 2.573578 2.603267 5.817683 4.983142 41 H 8.298886 5.180633 2.589078 4.749571 5.408199 42 H 5.648156 2.990751 5.848342 4.863894 2.123798 43 H 2.442509 6.799893 11.062929 6.058436 6.586799 44 H 7.925260 5.990198 6.566780 4.655632 3.121579 45 H 4.421377 8.664801 12.603430 6.928562 7.922113 46 H 4.892392 7.452216 10.082019 3.978174 6.234242 47 H 6.760356 10.823903 14.448640 8.405945 9.670277 48 H 7.097906 9.901183 12.328103 6.218808 8.363341 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028513 2.251491 0.000000 9 N 7.589588 10.927083 13.014425 0.000000 10 C 3.206157 2.955339 4.401935 10.344163 0.000000 11 C 2.479791 4.452507 5.824840 10.010166 1.553489 12 C 3.578285 2.420356 3.594053 10.432314 1.543457 13 C 4.636130 3.281045 4.147209 11.760337 1.526419 14 C 2.980708 5.377088 6.881298 10.012100 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505321 4.074051 4.245518 12.877041 2.557949 17 C 5.434139 3.598494 4.517689 12.113578 2.540576 18 C 1.375802 6.064807 7.816798 6.845029 4.389795 19 C 6.826850 4.960208 4.705554 14.159883 3.846171 20 C 6.768930 4.565593 4.953589 13.457482 3.829727 21 C 6.083353 2.197314 1.321087 12.483895 3.520765 22 C 2.309349 6.452565 7.902793 7.752271 4.739251 23 C 7.345167 5.140501 5.021262 14.397339 4.310281 24 C 2.448499 6.838590 8.750996 5.378753 5.505866 25 C 6.509559 1.320303 1.352110 12.077422 4.057655 26 C 3.734543 7.966533 9.785643 4.820136 6.773419 27 C 2.820550 6.749200 8.844278 4.820512 5.594600 28 C 4.865297 8.865950 10.773580 3.501916 7.877825 29 C 4.202004 7.785745 9.923052 3.501749 6.886180 30 C 5.056048 8.788502 10.840453 2.586257 7.930810 31 C 6.448516 9.941928 12.019485 1.159565 9.250591 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018010 2.715248 4.196057 9.464840 2.150606 34 H 3.977846 3.295395 3.911182 11.034103 2.194111 35 H 2.727893 5.317447 7.084587 9.207603 2.809715 36 H 4.013344 5.451994 6.765719 10.959740 2.750785 37 H 3.219165 6.383882 7.831070 10.051002 3.485418 38 H 3.790125 2.022814 4.123746 9.716776 1.926986 39 H 5.191697 3.547341 4.890988 11.394920 2.708208 40 H 7.568736 5.763575 5.187623 15.010927 4.704396 41 H 7.498578 5.172826 5.592588 13.845873 4.699421 42 H 6.386848 3.221634 2.148615 13.041078 3.915776 43 H 3.348707 7.281849 8.626942 7.722482 5.747006 44 H 7.239611 2.096558 2.144263 12.325281 4.891237 45 H 4.094910 8.304077 9.957314 5.620079 7.044856 46 H 2.438928 6.065661 8.218533 5.636988 4.838907 47 H 5.828512 9.780617 11.619433 3.483766 8.844219 48 H 4.828559 7.985389 10.187827 3.483556 7.229850 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065129 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432141 5.994421 5.376860 22 C 3.901948 4.473669 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544281 6.993923 5.289853 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148101 6.641906 8.275839 6.581898 4.716049 27 C 5.193693 5.855544 7.017867 5.293052 4.109099 28 C 7.334744 7.787290 9.377828 7.640361 5.960096 29 C 6.552063 7.126061 8.283802 6.557409 5.490807 30 C 7.512328 8.003240 9.385714 7.633646 6.287952 31 C 8.884030 9.332760 10.683545 8.931515 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161218 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885709 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587628 5.716928 3.413998 5.323683 6.974751 42 H 4.944646 2.859099 3.758269 6.230446 5.516782 43 H 4.933407 5.329755 7.130527 5.814568 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334656 6.773620 8.533643 6.910555 4.843372 46 H 4.539810 5.300000 6.186320 4.506433 3.702073 47 H 8.272117 8.666207 10.353241 8.623420 6.853540 48 H 7.012048 7.590614 8.540729 6.864697 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410762 4.182215 6.836633 4.138277 4.804065 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715250 1.466499 9.231322 9.083544 25 C 4.525754 4.135584 7.347432 5.119587 4.766203 26 C 9.090093 9.062551 2.502870 10.451015 10.430050 27 C 8.091897 7.500337 2.474430 9.379248 8.864565 28 C 10.282360 10.051921 3.768526 11.633218 11.429334 29 C 9.407757 8.663033 3.750569 10.676555 10.014255 30 C 10.429472 9.877703 4.258803 11.740396 11.245484 31 C 11.772349 11.092337 5.685475 13.067223 12.447945 32 H 2.762486 3.830826 4.305384 3.980707 4.797050 33 H 4.117811 4.453457 3.631032 5.440121 5.704009 34 H 2.948164 4.200766 4.651193 4.234478 5.202719 35 H 4.557804 3.782428 4.045015 5.573035 4.940563 36 H 3.381293 2.936643 5.318385 4.156241 3.786664 37 H 4.560106 4.568726 4.300794 5.513608 5.517179 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353267 4.695442 7.065886 4.017492 5.210520 43 H 7.544068 8.250245 2.210291 8.889711 9.512423 44 H 5.393289 4.648545 8.085358 5.858488 5.160747 45 H 9.206269 9.448605 2.733143 10.574181 10.794246 46 H 7.338361 6.552786 2.660254 8.577081 7.901342 47 H 11.206767 11.074432 4.640916 12.568372 12.452176 48 H 9.750370 8.750809 4.615148 10.960741 10.063769 21 22 23 24 25 21 C 0.000000 22 C 6.794377 0.000000 23 C 4.761443 8.801034 0.000000 24 C 7.896413 2.531834 9.738137 0.000000 25 C 2.087147 7.657189 5.202295 8.122614 0.000000 26 C 8.912032 3.017878 11.033327 1.399100 9.211194 27 C 8.141551 3.764936 9.692205 1.398722 8.032014 28 C 9.995370 4.397607 12.129749 2.417551 10.092093 29 C 9.312548 4.943826 10.918390 2.418300 9.024126 30 C 10.181142 5.202204 12.082119 2.792497 10.010508 31 C 11.436416 6.605427 13.347037 4.219189 11.123832 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780972 6.088320 4.662067 3.880036 34 H 2.642336 4.406317 5.187477 5.937530 4.126717 35 H 6.316093 4.846451 5.701640 4.826103 6.494156 36 H 5.972466 5.788612 4.296701 6.344172 6.424796 37 H 6.863822 4.692749 5.909591 5.329494 7.510078 38 H 3.744420 5.590420 5.040341 5.599569 3.221469 39 H 4.668062 7.182954 3.362987 7.318945 4.213305 40 H 4.589984 8.502922 2.156410 9.959660 5.817701 41 H 5.635150 9.353993 2.137023 9.740794 5.274015 42 H 1.077115 6.822366 4.895895 8.238496 3.143558 43 H 7.510341 1.076282 9.768392 2.937898 8.441031 44 H 3.128021 8.504404 5.727346 8.732624 1.077061 45 H 9.000505 2.719315 11.276707 2.156614 9.517891 46 H 7.565281 4.027256 8.792151 2.139464 7.353798 47 H 10.826320 5.055483 13.115513 3.397027 10.980763 48 H 9.686364 5.882193 11.069616 3.398078 9.185588 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702872 5.016097 6.812674 6.247303 7.051880 34 H 6.926188 6.456210 8.163866 7.768212 8.539992 35 H 6.178247 4.575588 7.103733 5.757276 6.927356 36 H 7.654004 6.268846 8.694870 7.498353 8.630575 37 H 6.517126 5.458889 7.590495 6.699514 7.673551 38 H 6.893217 5.304911 7.759296 6.383277 7.540524 39 H 8.694844 6.926449 9.576411 7.997120 9.269969 40 H 11.122608 10.213024 12.353198 11.537627 12.547795 41 H 11.112818 9.388772 12.037316 10.458740 11.743652 42 H 9.189148 8.637644 10.351363 9.863723 10.662785 43 H 2.908287 4.307749 4.241276 5.305490 5.281415 44 H 9.824008 8.502580 10.603577 9.387023 10.406313 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370146 3.318766 0.000000 34 H 9.909984 2.561310 1.772637 0.000000 35 H 8.162804 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719849 4.512907 1.770738 37 H 8.970876 2.478189 4.894801 4.821658 1.768292 38 H 8.713382 4.021779 2.544921 3.482242 3.454397 39 H 10.416472 4.278499 4.487971 4.651809 3.448745 40 H 13.901061 4.516154 6.118426 4.701617 6.456063 41 H 12.881626 5.766062 6.551629 6.204165 5.486911 42 H 11.964038 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596258 5.166209 5.904584 44 H 11.432384 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834527 5.858960 6.894091 6.664584 46 H 4.584599 5.546139 4.578433 5.999219 3.685709 47 H 2.667720 8.937573 7.673763 8.976731 8.131245 48 H 2.667347 8.015246 6.766862 8.330731 5.952901 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061708 4.609046 2.381088 0.000000 40 H 4.977728 6.181755 5.966492 4.938706 0.000000 41 H 4.436613 6.201640 4.705818 2.493313 4.286128 42 H 6.206949 6.988945 4.556935 5.337549 4.233850 43 H 6.830305 5.665774 6.565505 8.234413 9.341151 44 H 7.102118 8.264602 3.738351 4.569100 6.585330 45 H 7.989551 6.769664 7.381946 9.192496 11.158729 46 H 5.410860 4.803137 4.449781 5.924780 9.460706 47 H 9.690135 8.521494 8.766987 10.624902 13.251725 48 H 7.718255 7.075699 6.508785 7.981351 11.877504 41 42 43 44 45 41 H 0.000000 42 H 6.127828 0.000000 43 H 10.392871 7.468861 0.000000 44 H 5.468296 4.156283 9.291924 0.000000 45 H 11.550384 9.158346 2.244351 10.207814 0.000000 46 H 8.378450 8.120563 4.776502 7.797000 4.282069 47 H 13.082080 11.137488 4.688855 11.499830 2.448299 48 H 10.402246 10.322562 6.323705 9.440475 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900748 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4062326651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664164647 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2402 758. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000527 -0.000003280 -0.000001959 2 9 0.000000413 -0.000003347 -0.000000807 3 9 0.000000154 0.000000013 -0.000000516 4 8 -0.000000200 0.000001339 0.000000623 5 7 -0.000000497 -0.000001933 0.000003204 6 7 0.000000349 0.000000104 -0.000001218 7 7 -0.000000704 -0.000000034 0.000003668 8 7 -0.000000707 -0.000002361 0.000004959 9 7 -0.000000390 0.000004820 0.000000366 10 6 0.000000077 -0.000000309 -0.000000014 11 6 0.000000474 -0.000000655 -0.000001823 12 6 -0.000000083 -0.000001946 0.000001317 13 6 0.000000109 -0.000000174 -0.000000095 14 6 0.000000607 0.000001040 -0.000003084 15 6 0.000000525 -0.000000996 -0.000001821 16 6 0.000000167 -0.000001753 -0.000000459 17 6 -0.000000190 0.000001413 0.000000035 18 6 0.000000334 -0.000000606 -0.000001606 19 6 0.000000229 -0.000001708 -0.000000731 20 6 -0.000000127 0.000001498 0.000000044 21 6 -0.000000890 -0.000002557 0.000003574 22 6 0.000000592 -0.000002458 -0.000001709 23 6 0.000000081 -0.000000062 -0.000000410 24 6 0.000000147 0.000000491 -0.000000975 25 6 -0.000001394 -0.000000446 0.000005425 26 6 0.000000099 -0.000000198 -0.000001072 27 6 -0.000000058 0.000002290 -0.000000450 28 6 0.000000093 0.000000897 -0.000000563 29 6 -0.000000304 0.000003425 -0.000000285 30 6 -0.000000138 0.000002741 -0.000000282 31 6 -0.000000171 0.000003926 0.000000032 32 1 0.000000616 -0.000001813 -0.000002372 33 1 -0.000000220 -0.000001609 0.000001644 34 1 0.000000017 -0.000003160 0.000000808 35 1 0.000000407 0.000002196 -0.000002579 36 1 0.000000589 0.000001329 -0.000003192 37 1 0.000000907 0.000000729 -0.000004422 38 1 -0.000000533 0.000001456 0.000001913 39 1 -0.000000256 0.000002615 0.000000470 40 1 0.000000426 -0.000002923 -0.000001012 41 1 -0.000000229 0.000002765 0.000000251 42 1 -0.000000355 -0.000004233 0.000003065 43 1 0.000000623 -0.000003415 -0.000001637 44 1 -0.000001333 0.000000373 0.000006235 45 1 0.000000411 -0.000001587 -0.000001340 46 1 -0.000000033 0.000002859 -0.000000542 47 1 0.000000158 0.000000383 -0.000000713 48 1 -0.000000320 0.000004862 0.000000057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006235 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000050 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -3.87D-11 DEPred=-1.51D-11 R= 2.56D+00 Trust test= 2.56D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-2.99034246D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02674 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 -0.00001 -0.00001 1.97095 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00001 -0.00001 -0.16933 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 -0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98643 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83165 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95882 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95813 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93771 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20357 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84482 -0.00000 0.00000 -0.00002 -0.00002 1.84480 D64 -1.29075 -0.00000 0.00000 -0.00001 -0.00001 -1.29076 D65 -2.27493 -0.00000 0.00000 -0.00002 -0.00002 -2.27495 D66 0.87269 -0.00000 0.00000 -0.00001 -0.00001 0.87268 D67 -0.18639 -0.00000 0.00000 -0.00002 -0.00002 -0.18640 D68 2.96124 -0.00000 0.00000 -0.00001 -0.00001 2.96122 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07007 -0.00000 0.00000 -0.00005 -0.00005 -3.07012 D90 0.07123 -0.00000 0.00000 -0.00005 -0.00005 0.07117 D91 0.07352 -0.00000 0.00000 -0.00006 -0.00006 0.07346 D92 -3.06837 -0.00000 0.00000 -0.00006 -0.00006 -3.06843 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 -0.00001 -0.00001 0.00738 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13391 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.597074D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564411 2.599766 2 9 0 -3.557542 -0.955234 1.729957 3 9 0 -6.923252 -0.957184 -1.512655 4 8 0 -0.782801 0.323047 -1.210274 5 7 0 -2.190495 1.985938 0.815569 6 7 0 1.565195 -1.041337 0.233694 7 7 0 -1.982656 2.729264 -0.292277 8 7 0 -3.806330 3.454614 0.811034 9 7 0 8.667034 0.760972 -1.745558 10 6 0 -1.503981 -0.181558 -0.113327 11 6 0 -0.863014 -1.542972 0.272736 12 6 0 -1.380931 0.814003 1.059693 13 6 0 -2.968600 -0.394076 -0.487068 14 6 0 -0.774495 -2.470687 -0.935666 15 6 0 0.493441 -1.360954 0.887032 16 6 0 -3.929607 -0.773121 0.442999 17 6 0 -3.407212 -0.213313 -1.795953 18 6 0 2.658353 -0.932571 1.061949 19 6 0 -5.260545 -0.969058 0.133861 20 6 0 -4.733953 -0.399421 -2.159453 21 6 0 -3.286306 2.421600 1.449570 22 6 0 2.399021 -1.179739 2.382803 23 6 0 -5.637144 -0.774501 -1.182867 24 6 0 3.955759 -0.572924 0.480562 25 6 0 -2.976710 3.597030 -0.247102 26 6 0 5.120949 -0.528614 1.253770 27 6 0 4.037017 -0.265559 -0.881549 28 6 0 6.333016 -0.185216 0.687651 29 6 0 5.244386 0.078460 -1.459365 30 6 0 6.401093 0.120811 -0.675776 31 6 0 7.651114 0.474143 -1.265739 32 1 0 -1.516345 -1.984674 1.025776 33 1 0 -0.338603 1.115788 1.145203 34 1 0 -1.705213 0.377023 1.998927 35 1 0 -0.101479 -2.047645 -1.677043 36 1 0 -1.756161 -2.607058 -1.386186 37 1 0 -0.393820 -3.444363 -0.632737 38 1 0 -1.026790 1.259171 -1.300703 39 1 0 -2.679460 0.074574 -2.539649 40 1 0 -5.971755 -1.258754 0.891654 41 1 0 -5.066924 -0.258319 -3.176675 42 1 0 -3.653746 1.967942 2.354754 43 1 0 3.073731 -1.158466 3.221074 44 1 0 -3.098716 4.356370 -1.001142 45 1 0 5.086004 -0.768646 2.306822 46 1 0 3.137282 -0.299903 -1.477208 47 1 0 7.227817 -0.154648 1.292028 48 1 0 5.298261 0.314994 -2.512133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433310 0.000000 3 F 8.724049 4.673601 0.000000 4 O 4.518661 4.240064 6.279774 0.000000 5 N 4.941204 3.369779 6.039999 2.975038 0.000000 6 N 2.557699 5.337476 8.666634 3.075658 4.858825 7 N 5.852264 4.488343 6.284004 2.841171 1.350205 8 N 7.008590 4.511438 5.880366 4.799388 2.183564 9 N 9.328494 12.824384 15.686406 9.475109 11.222560 10 C 3.786655 2.865900 5.650506 1.406421 2.456051 11 C 2.829618 3.119200 6.344860 2.384906 3.809209 12 C 3.543377 2.883936 6.361714 2.398238 1.445137 13 C 4.970085 2.361557 4.124099 2.411433 2.822548 14 C 3.954071 4.140954 6.358524 2.807210 4.993334 15 C 1.743272 4.157594 7.805694 2.977137 4.290723 16 C 5.210154 1.351983 3.580555 3.719850 3.282640 17 C 6.197005 3.606257 3.605016 2.741940 3.624521 18 C 2.533474 6.251728 9.921509 4.310581 5.664779 19 C 6.520907 2.334081 2.340032 4.850405 4.315314 20 C 7.351532 4.101266 2.349995 4.127287 4.583653 21 C 5.785883 3.399294 5.780860 4.212628 1.338865 22 C 1.710317 5.996437 10.105885 5.029171 5.791493 23 C 7.462294 3.583567 1.340227 4.976947 4.846974 24 C 3.971408 7.626064 11.066773 5.110346 6.666067 25 C 6.972014 4.996922 6.157733 4.057080 2.083992 26 C 4.692394 8.702009 12.365256 6.453767 7.744172 27 C 4.963135 8.060580 11.000188 4.866740 6.836034 28 C 6.063431 9.975092 13.459789 7.382093 8.796619 29 C 6.277314 9.418824 12.211749 6.037289 8.005702 30 C 6.748424 10.301449 13.394052 7.206589 8.917298 31 C 8.171208 11.689794 14.646563 8.435450 10.172248 32 H 2.788454 2.392092 6.060860 3.295995 4.032918 33 H 3.236838 3.872033 7.397231 2.524682 2.072516 34 H 3.184665 2.297472 6.429561 3.339570 2.055345 35 H 4.386802 4.974473 6.910333 2.510429 5.181399 36 H 4.820714 3.960283 5.425579 3.092553 5.111944 37 H 3.909489 4.667678 7.042286 3.831218 5.900322 38 H 5.131430 4.526941 6.302810 0.971615 2.522104 39 H 6.390499 4.478958 4.486537 2.329440 3.892286 40 H 6.938935 2.573578 2.603267 5.817684 4.983146 41 H 8.298884 5.180634 2.589078 4.749572 5.408193 42 H 5.648146 2.990750 5.848323 4.863890 2.123798 43 H 2.442508 6.799890 11.062928 6.058428 6.586790 44 H 7.925243 5.990206 6.566779 4.655630 3.121579 45 H 4.421374 8.664784 12.603420 6.928537 7.922058 46 H 4.892396 7.452250 10.082044 3.978237 6.234349 47 H 6.760354 10.823894 14.448636 8.405933 9.670249 48 H 7.097909 9.901215 12.328129 6.218860 8.363440 6 7 8 9 10 6 N 0.000000 7 N 5.203973 0.000000 8 N 7.028526 2.251491 0.000000 9 N 7.589590 10.927127 13.014479 0.000000 10 C 3.206164 2.955341 4.401932 10.344181 0.000000 11 C 2.479791 4.452509 5.824838 10.010169 1.553489 12 C 3.578298 2.420356 3.594053 10.432346 1.543457 13 C 4.636135 3.281048 4.147200 11.760353 1.526419 14 C 2.980703 5.377090 6.881292 10.012093 2.539390 15 C 1.295247 4.924603 6.456276 8.845379 2.526141 16 C 5.505324 4.074058 4.245514 12.877056 2.557949 17 C 5.434144 3.598494 4.517672 12.113595 2.540576 18 C 1.375802 6.064811 7.816807 6.845029 4.389797 19 C 6.826853 4.960215 4.705548 14.159897 3.846171 20 C 6.768935 4.565594 4.953571 13.457499 3.829728 21 C 6.083367 2.197314 1.321087 12.483944 3.520762 22 C 2.309348 6.452554 7.902789 7.752271 4.739246 23 C 7.345170 5.140505 5.021248 14.397354 4.310282 24 C 2.448500 6.838604 8.751017 5.378754 5.505873 25 C 6.509571 1.320303 1.352110 12.077474 4.057654 26 C 3.734545 7.966508 9.785624 4.820137 6.773412 27 C 2.820550 6.749272 8.844355 4.820512 5.594630 28 C 4.865299 8.865938 10.773575 3.501916 7.877823 29 C 4.202005 7.785821 9.923134 3.501749 6.886210 30 C 5.056050 8.788535 10.840495 2.586257 7.930825 31 C 6.448518 9.941968 12.019534 1.159565 9.250609 32 H 3.318609 4.916902 5.905591 10.905048 2.132824 33 H 3.018027 2.715246 4.196058 9.464876 2.150607 34 H 3.977859 3.295395 3.911183 11.034133 2.194111 35 H 2.727888 5.317449 7.084582 9.207598 2.809715 36 H 4.013340 5.451996 6.765710 10.959734 2.750784 37 H 3.219157 6.383884 7.831065 10.050984 3.485418 38 H 3.790132 2.022815 4.123742 9.716806 1.926986 39 H 5.191703 3.547336 4.890970 11.394939 2.708208 40 H 7.568739 5.763583 5.187621 15.010940 4.704396 41 H 7.498583 5.172824 5.592566 13.845889 4.699421 42 H 6.386862 3.221634 2.148615 13.041126 3.915771 43 H 3.348706 7.281835 8.626937 7.722481 5.747001 44 H 7.239622 2.096557 2.144263 12.325336 4.891236 45 H 4.094913 8.304014 9.957255 5.620079 7.044835 46 H 2.438927 6.065780 8.218649 5.636987 4.838956 47 H 5.828514 9.780582 11.619403 3.483767 8.844210 48 H 4.828559 7.985501 10.187945 3.483556 7.229892 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054121 0.000000 15 C 1.500154 2.876372 3.848212 2.482216 0.000000 16 C 3.166330 3.065130 1.390048 3.838903 4.483978 17 C 3.538419 3.649097 1.392205 3.573099 4.871404 18 C 3.659983 4.400720 5.861061 4.259191 2.213810 19 C 4.436997 4.368968 2.443189 4.850096 5.816288 20 C 4.712474 4.803963 2.431742 4.633045 6.126276 21 C 4.793236 2.523258 3.432133 5.994416 5.376863 22 C 3.901948 4.473663 6.137164 4.769694 2.429281 23 C 5.049914 5.066337 2.783879 5.155920 6.497113 24 C 4.919834 5.544296 6.993929 5.289850 3.574054 25 C 5.581895 3.464024 3.998321 6.491615 6.157094 26 C 6.148103 6.641892 8.275834 6.581910 4.716050 27 C 5.193695 5.855599 7.017892 5.293029 4.109100 28 C 7.334747 7.787286 9.377828 7.640369 5.960097 29 C 6.552065 7.126114 8.283827 6.557388 5.490809 30 C 7.512331 8.003266 9.385727 7.633641 6.287954 31 C 8.884033 9.332790 10.683560 8.931509 7.696382 32 H 1.090418 2.802157 2.632062 2.152628 2.108913 33 H 2.846965 1.088501 3.443963 4.169271 2.625491 34 H 2.715771 1.085482 2.893253 4.193748 3.015120 35 H 2.153200 4.161220 3.517202 1.086993 2.720286 36 H 2.163796 4.222177 2.678751 1.088685 3.432347 37 H 2.157617 4.687471 3.994367 1.088450 2.727182 38 H 3.217846 2.427975 2.676911 3.756161 3.736622 39 H 3.718257 3.897204 2.125164 3.560899 4.885712 40 H 5.153937 5.039864 3.415770 5.640869 6.466005 41 H 5.587631 5.716926 3.413998 5.323687 6.974753 42 H 4.944643 2.859099 3.758258 6.230440 5.516785 43 H 4.933407 5.329747 7.130524 5.814572 3.485204 44 H 6.436098 4.443669 4.779951 7.212143 7.011176 45 H 6.334659 6.773578 8.533626 6.910580 4.843374 46 H 4.539812 5.300085 6.186359 4.506391 3.702075 47 H 8.272119 8.666187 10.353233 8.623436 6.853541 48 H 7.012050 7.590689 8.540765 6.864665 6.119594 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618892 6.743591 0.000000 19 C 1.380346 2.780320 7.973182 0.000000 20 C 2.749433 1.388168 8.081328 2.420966 0.000000 21 C 3.410757 4.182201 6.836643 4.138270 4.804049 22 C 6.631720 7.218610 1.368576 7.985680 8.492368 23 C 2.357779 2.379790 8.595315 1.383275 1.382085 24 C 7.887996 7.715257 1.466499 9.231327 9.083550 25 C 4.525756 4.135575 7.347437 5.119589 4.766194 26 C 9.090088 9.062547 2.502870 10.451010 10.430047 27 C 8.091918 7.500360 2.474430 9.379266 8.864585 28 C 10.282359 10.051921 3.768526 11.633218 11.429334 29 C 9.407780 8.663058 3.750570 10.676575 10.014277 30 C 10.429484 9.877717 4.258804 11.740407 11.245496 31 C 11.772363 11.092353 5.685476 13.067236 12.447960 32 H 2.762485 3.830830 4.305384 3.980707 4.797053 33 H 4.117812 4.453455 3.631040 5.440121 5.704008 34 H 2.948164 4.200763 4.651201 4.234477 5.202716 35 H 4.557801 3.782431 4.045014 5.573032 4.940564 36 H 3.381287 2.936646 5.318384 4.156235 3.786667 37 H 4.560102 4.568729 4.300793 5.513603 5.517181 38 H 3.949311 2.842515 4.895522 4.994764 4.151076 39 H 3.343298 1.079623 6.517522 3.859900 2.142466 40 H 2.146509 3.859153 8.637949 1.078886 3.402920 41 H 3.828910 2.159413 8.837446 3.391502 1.079592 42 H 3.353257 4.695425 7.065899 4.017479 5.210501 43 H 7.544065 8.250242 2.210291 8.889708 9.512420 44 H 5.393293 4.648537 8.085362 5.858492 5.160739 45 H 9.206253 9.448591 2.733143 10.574167 10.794234 46 H 7.338395 6.552823 2.660255 8.577110 7.901373 47 H 11.206760 11.074426 4.640916 12.568366 12.452171 48 H 9.750402 8.750845 4.615148 10.960770 10.063801 21 22 23 24 25 21 C 0.000000 22 C 6.794374 0.000000 23 C 4.761431 8.801032 0.000000 24 C 7.896434 2.531833 9.738142 0.000000 25 C 2.087146 7.657180 5.202292 8.122632 0.000000 26 C 8.912017 3.017875 11.033323 1.399100 9.211170 27 C 8.141622 3.764937 9.692223 1.398722 8.032091 28 C 9.995367 4.397605 12.129749 2.417551 10.092083 29 C 9.312622 4.943827 10.918410 2.418300 9.024209 30 C 10.181180 5.202203 12.082130 2.792498 10.010547 31 C 11.436461 6.605427 13.347051 4.219189 11.123879 32 H 4.767350 4.221319 4.829452 5.677519 5.908325 33 H 3.238324 3.780964 6.088319 4.662086 3.880036 34 H 2.642338 4.406314 5.187475 5.937545 4.126718 35 H 6.316089 4.846454 5.701639 4.826101 6.494154 36 H 5.972458 5.788614 4.296699 6.344169 6.424792 37 H 6.863818 4.692756 5.909590 5.329487 7.510076 38 H 3.744417 5.590410 5.040344 5.599578 3.221467 39 H 4.668047 7.182952 3.362987 7.318952 4.213291 40 H 4.589980 8.502921 2.156410 9.959664 5.817705 41 H 5.635132 9.353991 2.137023 9.740799 5.274002 42 H 1.077115 6.822366 4.895878 8.238518 3.143558 43 H 7.510338 1.076282 9.768390 2.937897 8.441020 44 H 3.128020 8.504393 5.727344 8.732640 1.077061 45 H 9.000452 2.719310 11.276695 2.156614 9.517827 46 H 7.565388 4.027260 8.792179 2.139464 7.353921 47 H 10.826295 5.055479 13.115507 3.397027 10.980728 48 H 9.686469 5.882195 11.069644 3.398078 9.185710 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447013 2.446711 1.426692 32 H 6.798953 6.118257 8.060077 7.492659 8.367448 33 H 5.702855 5.016163 6.812669 6.247367 7.051911 34 H 6.926177 6.456257 8.163864 7.768259 8.540017 35 H 6.178259 4.575565 7.103742 5.757255 6.927351 36 H 7.654015 6.268827 8.694878 7.498335 8.630571 37 H 6.517145 5.458847 7.590506 6.699474 7.673537 38 H 6.893200 5.304963 7.759288 6.383330 7.540547 39 H 8.694840 6.926474 9.576412 7.997147 9.269984 40 H 11.122604 10.213041 12.353198 11.537645 12.547805 41 H 11.112815 9.388791 12.037317 10.458762 11.743664 42 H 9.189137 8.637710 10.351364 9.863793 10.662824 43 H 2.908281 4.307751 4.241272 5.305491 5.281414 44 H 9.823980 8.502659 10.603565 9.387110 10.406353 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386998 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370180 3.318766 0.000000 34 H 9.910011 2.561310 1.772637 0.000000 35 H 8.162799 3.051400 4.246011 4.686548 0.000000 36 H 9.899754 2.502486 4.719849 4.512906 1.770738 37 H 8.970860 2.478189 4.894803 4.821659 1.768292 38 H 8.713409 4.021779 2.544919 3.482241 3.454398 39 H 10.416489 4.278504 4.487969 4.651806 3.448751 40 H 13.901073 4.516152 6.118427 4.701617 6.456058 41 H 12.881640 5.766066 6.551627 6.204161 5.486914 42 H 11.964082 4.685920 3.630339 2.540555 6.708124 43 H 6.614328 5.154682 4.596248 5.166204 5.904587 44 H 11.432433 6.842598 4.767220 5.174695 7.102934 45 H 4.570285 6.834531 5.858909 6.894054 6.664608 46 H 4.584599 5.546136 4.578536 5.999291 3.685663 47 H 2.667720 8.937575 7.673739 8.976715 8.131261 48 H 2.667347 8.015244 6.766950 8.330796 5.952868 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935354 4.792709 0.000000 39 H 3.061716 4.609053 2.381087 0.000000 40 H 4.977721 6.181749 5.966495 4.938706 0.000000 41 H 4.436618 6.201645 4.705819 2.493312 4.286128 42 H 6.206938 6.988939 4.556931 5.337533 4.233839 43 H 6.830308 5.665782 6.565493 8.234410 9.341149 44 H 7.102115 8.264600 3.738350 4.569087 6.585336 45 H 7.989574 6.769707 7.381906 9.192482 11.158716 46 H 5.410825 4.803065 4.449872 5.924820 9.460733 47 H 9.690150 8.521520 8.766965 10.624896 13.251719 48 H 7.718227 7.075640 6.508863 7.981390 11.877530 41 42 43 44 45 41 H 0.000000 42 H 6.127807 0.000000 43 H 10.392868 7.468861 0.000000 44 H 5.468285 4.156282 9.291911 0.000000 45 H 11.550373 9.158300 2.244340 10.207745 0.000000 46 H 8.378479 8.120660 4.776507 7.797127 4.282069 47 H 13.082076 11.137468 4.688849 11.499791 2.448298 48 H 10.402277 10.322658 6.323708 9.440606 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473661 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900758 0.0620327 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4057137483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3658975422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1016. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3397 3128. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000746 -0.000003092 -0.000002093 2 9 0.000000387 -0.000003337 -0.000000822 3 9 0.000000046 0.000000003 -0.000000556 4 8 -0.000000261 0.000001469 0.000000611 5 7 -0.000000617 -0.000001549 0.000002809 6 7 0.000000240 0.000000234 -0.000001561 7 7 -0.000001100 -0.000000399 0.000004089 8 7 -0.000001094 -0.000002013 0.000005110 9 7 -0.000000479 0.000004819 0.000000412 10 6 -0.000000056 -0.000000297 0.000000103 11 6 0.000000438 -0.000000629 -0.000001907 12 6 -0.000000168 -0.000001704 0.000001435 13 6 -0.000000003 -0.000000250 -0.000000165 14 6 0.000000580 0.000001010 -0.000003069 15 6 0.000000374 -0.000001189 -0.000001639 16 6 0.000000357 -0.000001689 -0.000000637 17 6 -0.000000081 0.000001384 0.000000253 18 6 0.000000308 -0.000000672 -0.000001069 19 6 0.000000198 -0.000001703 -0.000000716 20 6 -0.000000069 0.000001503 0.000000006 21 6 -0.000000297 -0.000003237 0.000003758 22 6 0.000000503 -0.000002615 -0.000001581 23 6 0.000000163 -0.000000054 -0.000000342 24 6 0.000000193 0.000000515 -0.000000999 25 6 -0.000000781 -0.000000518 0.000005013 26 6 0.000000393 -0.000000199 -0.000000998 27 6 -0.000000009 0.000002378 -0.000000667 28 6 0.000000057 0.000000913 -0.000000798 29 6 -0.000000045 0.000003489 -0.000000193 30 6 -0.000000171 0.000002734 -0.000000205 31 6 -0.000000232 0.000003883 0.000000053 32 1 0.000000642 -0.000001813 -0.000002356 33 1 -0.000000275 -0.000001647 0.000001648 34 1 0.000000056 -0.000003171 0.000000770 35 1 0.000000417 0.000002209 -0.000002603 36 1 0.000000605 0.000001331 -0.000003188 37 1 0.000000921 0.000000711 -0.000004428 38 1 -0.000000476 0.000001411 0.000001862 39 1 -0.000000285 0.000002588 0.000000471 40 1 0.000000424 -0.000002915 -0.000001000 41 1 -0.000000246 0.000002755 0.000000238 42 1 -0.000000438 -0.000004201 0.000003083 43 1 0.000000554 -0.000003424 -0.000001761 44 1 -0.000001421 0.000000504 0.000006170 45 1 0.000000384 -0.000001639 -0.000001347 46 1 -0.000000137 0.000002883 -0.000000567 47 1 0.000000113 0.000000337 -0.000000733 48 1 -0.000000357 0.000004894 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006170 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000059 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 8.37D-11 DEPred=-1.60D-11 R=-5.24D+00 Trust test=-5.24D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-6.13589817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40332 0.59668 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86451 0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 0.00000 1.91281 A5 2.26841 0.00000 -0.00000 0.00000 0.00000 2.26841 A6 1.95337 -0.00000 -0.00000 0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 -0.00000 0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 0.00000 -0.00000 2.10901 A73 2.07362 0.00000 -0.00000 0.00000 -0.00000 2.07362 A74 2.10055 0.00000 0.00000 -0.00000 0.00000 2.10055 A75 2.09043 0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 0.00000 -0.00000 2.09526 A84 3.14182 0.00000 -0.00000 0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13051 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 -0.00000 0.00000 -0.00000 3.13793 D5 -2.88953 -0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02674 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13146 D13 1.97095 0.00000 0.00001 0.00000 0.00001 1.97096 D14 -2.23647 0.00000 0.00001 0.00000 0.00001 -2.23646 D15 -0.16933 0.00000 0.00001 0.00000 0.00001 -0.16932 D16 -0.02084 -0.00000 -0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 -0.00000 -0.00000 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13919 0.00000 0.00000 -0.00000 0.00000 -3.13919 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98643 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83165 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04001 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10127 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95813 0.00000 0.00000 0.00000 0.00000 -1.95813 D52 -0.93771 -0.00000 0.00000 0.00000 0.00000 -0.93771 D53 2.20357 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84480 0.00000 0.00001 0.00000 0.00001 1.84481 D64 -1.29076 0.00000 0.00001 0.00000 0.00001 -1.29075 D65 -2.27495 0.00000 0.00001 0.00000 0.00001 -2.27494 D66 0.87268 0.00000 0.00001 0.00000 0.00001 0.87269 D67 -0.18640 0.00000 0.00001 0.00000 0.00001 -0.18639 D68 2.96122 0.00000 0.00001 0.00000 0.00001 2.96123 D69 0.00562 0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07012 0.00000 0.00003 -0.00000 0.00003 -3.07009 D90 0.07117 0.00000 0.00003 -0.00000 0.00003 0.07121 D91 0.07346 0.00000 0.00003 -0.00000 0.00003 0.07349 D92 -3.06843 0.00000 0.00003 -0.00000 0.00003 -3.06840 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00738 0.00000 0.00000 -0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 -0.00000 0.00000 -3.13391 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.315784D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564421 2.599770 2 9 0 -3.557542 -0.955218 1.729962 3 9 0 -6.923254 -0.957183 -1.512649 4 8 0 -0.782799 0.323033 -1.210280 5 7 0 -2.190486 1.985939 0.815556 6 7 0 1.565192 -1.041339 0.233699 7 7 0 -1.982650 2.729257 -0.292297 8 7 0 -3.806312 3.454625 0.811021 9 7 0 8.667022 0.761001 -1.745554 10 6 0 -1.503980 -0.181564 -0.113329 11 6 0 -0.863017 -1.542976 0.272741 12 6 0 -1.380925 0.814004 1.059685 13 6 0 -2.968599 -0.394079 -0.487068 14 6 0 -0.774498 -2.470699 -0.935656 15 6 0 0.493439 -1.360959 0.887037 16 6 0 -3.929607 -0.773114 0.443003 17 6 0 -3.407211 -0.213326 -1.795954 18 6 0 2.658351 -0.932576 1.061953 19 6 0 -5.260546 -0.969049 0.133867 20 6 0 -4.733953 -0.399433 -2.159452 21 6 0 -3.286291 2.421612 1.449561 22 6 0 2.399021 -1.179750 2.382806 23 6 0 -5.637144 -0.774502 -1.182862 24 6 0 3.955756 -0.572924 0.480566 25 6 0 -2.976698 3.597029 -0.247121 26 6 0 5.120954 -0.528653 1.253764 27 6 0 4.037003 -0.265514 -0.881536 28 6 0 6.333018 -0.185247 0.687645 29 6 0 5.244370 0.078513 -1.459352 30 6 0 6.401085 0.120826 -0.675773 31 6 0 7.651103 0.474166 -1.265736 32 1 0 -1.516348 -1.984674 1.025784 33 1 0 -0.338596 1.115786 1.145191 34 1 0 -1.705206 0.377029 1.998922 35 1 0 -0.101482 -2.047662 -1.677035 36 1 0 -1.756165 -2.607070 -1.386175 37 1 0 -0.393825 -3.444373 -0.632722 38 1 0 -1.026787 1.259157 -1.300716 39 1 0 -2.679458 0.074551 -2.539653 40 1 0 -5.971757 -1.258736 0.891663 41 1 0 -5.066924 -0.258339 -3.176675 42 1 0 -3.653728 1.967962 2.354750 43 1 0 3.073731 -1.158477 3.221076 44 1 0 -3.098704 4.356365 -1.001165 45 1 0 5.086017 -0.768724 2.306807 46 1 0 3.137261 -0.299829 -1.477187 47 1 0 7.227826 -0.154710 1.292013 48 1 0 5.298237 0.315083 -2.512112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433313 0.000000 3 F 8.724049 4.673601 0.000000 4 O 4.518668 4.240064 6.279774 0.000000 5 N 4.941213 3.369775 6.039999 2.975038 0.000000 6 N 2.557699 5.337474 8.666633 3.075655 4.858816 7 N 5.852274 4.488337 6.284000 2.841170 1.350205 8 N 7.008598 4.511436 5.880376 4.799391 2.183564 9 N 9.328494 12.824374 15.686398 9.475096 11.222533 10 C 3.786660 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344860 2.384906 3.809208 12 C 3.543386 2.883934 6.361715 2.398238 1.445137 13 C 4.970088 2.361557 4.124099 2.411433 2.822548 14 C 3.954067 4.140958 6.358525 2.807209 4.993334 15 C 1.743272 4.157594 7.805694 2.977138 4.290722 16 C 5.210157 1.351983 3.580555 3.719849 3.282638 17 C 6.197007 3.606257 3.605016 2.741939 3.624524 18 C 2.533474 6.251726 9.921508 4.310581 5.664774 19 C 6.520909 2.334081 2.340032 4.850405 4.315313 20 C 7.351533 4.101266 2.349995 4.127287 4.583655 21 C 5.785890 3.399292 5.780869 4.212630 1.338865 22 C 1.710317 5.996437 10.105885 5.029176 5.791497 23 C 7.462295 3.583567 1.340227 4.976947 4.846974 24 C 3.971408 7.626059 11.066770 5.110343 6.666055 25 C 6.972023 4.996918 6.157736 4.057082 2.083992 26 C 4.692395 8.702012 12.365258 6.453773 7.744182 27 C 4.963133 8.060566 11.000179 4.866719 6.835992 28 C 6.063432 9.975092 13.459789 7.382095 8.796621 29 C 6.277313 9.418809 12.211739 6.037267 8.005659 30 C 6.748424 10.301441 13.394046 7.206579 8.917276 31 C 8.171208 11.689785 14.646556 8.435439 10.172223 32 H 2.788453 2.392095 6.060858 3.295995 4.032917 33 H 3.236850 3.872032 7.397231 2.524681 2.072516 34 H 3.184672 2.297470 6.429562 3.339570 2.055345 35 H 4.386799 4.974476 6.910335 2.510428 5.181398 36 H 4.820710 3.960288 5.425580 3.092553 5.111945 37 H 3.909481 4.667684 7.042288 3.831217 5.900321 38 H 5.131439 4.526939 6.302808 0.971615 2.522105 39 H 6.390501 4.478958 4.486537 2.329440 3.892290 40 H 6.938937 2.573578 2.603267 5.817683 4.983143 41 H 8.298885 5.180634 2.589078 4.749571 5.408196 42 H 5.648151 2.990751 5.848337 4.863893 2.123798 43 H 2.442509 6.799891 11.062928 6.058434 6.586795 44 H 7.925253 5.990201 6.566780 4.655632 3.121579 45 H 4.421375 8.664793 12.603425 6.928552 7.922089 46 H 4.892393 7.452230 10.082030 3.978200 6.234284 47 H 6.760355 10.823898 14.448638 8.405940 9.670264 48 H 7.097907 9.901196 12.328115 6.218829 8.363379 6 7 8 9 10 6 N 0.000000 7 N 5.203965 0.000000 8 N 7.028517 2.251491 0.000000 9 N 7.589589 10.927099 13.014444 0.000000 10 C 3.206159 2.955339 4.401935 10.344170 0.000000 11 C 2.479791 4.452507 5.824840 10.010168 1.553489 12 C 3.578289 2.420356 3.594054 10.432325 1.543457 13 C 4.636132 3.281045 4.147207 11.760343 1.526419 14 C 2.980707 5.377088 6.881297 10.012099 2.539390 15 C 1.295247 4.924603 6.456275 8.845378 2.526141 16 C 5.505322 4.074053 4.245518 12.877047 2.557949 17 C 5.434141 3.598493 4.517685 12.113585 2.540576 18 C 1.375802 6.064809 7.816801 6.845029 4.389795 19 C 6.826851 4.960210 4.705553 14.159889 3.846171 20 C 6.768932 4.565592 4.953584 13.457490 3.829727 21 C 6.083358 2.197314 1.321087 12.483912 3.520765 22 C 2.309349 6.452562 7.902791 7.752271 4.739249 23 C 7.345168 5.140501 5.021258 14.397345 4.310282 24 C 2.448500 6.838595 8.751003 5.378754 5.505868 25 C 6.509564 1.320303 1.352110 12.077441 4.057655 26 C 3.734544 7.966522 9.785632 4.820136 6.773415 27 C 2.820550 6.749228 8.844308 4.820512 5.594611 28 C 4.865298 8.865944 10.773575 3.501916 7.877824 29 C 4.202004 7.785775 9.923083 3.501749 6.886192 30 C 5.056049 8.788514 10.840467 2.586257 7.930815 31 C 6.448517 9.941943 12.019502 1.159565 9.250598 32 H 3.318610 4.916901 5.905593 10.905048 2.132824 33 H 3.018015 2.715248 4.196057 9.464852 2.150607 34 H 3.977850 3.295395 3.911183 11.034113 2.194111 35 H 2.727892 5.317447 7.084586 9.207603 2.809715 36 H 4.013343 5.451995 6.765717 10.959739 2.750784 37 H 3.219163 6.383883 7.831069 10.050996 3.485418 38 H 3.790128 2.022814 4.123745 9.716788 1.926986 39 H 5.191700 3.547339 4.890983 11.394929 2.708208 40 H 7.568737 5.763577 5.187623 15.010932 4.704396 41 H 7.498580 5.172824 5.592582 13.845881 4.699421 42 H 6.386852 3.221634 2.148615 13.041094 3.915775 43 H 3.348707 7.281845 8.626939 7.722481 5.747004 44 H 7.239615 2.096557 2.144263 12.325301 4.891237 45 H 4.094911 8.304051 9.957287 5.620079 7.044847 46 H 2.438928 6.065709 8.218579 5.636988 4.838927 47 H 5.828513 9.780602 11.619417 3.483767 8.844215 48 H 4.828559 7.985433 10.187873 3.483556 7.229866 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876371 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483978 17 C 3.538417 3.649099 1.392205 3.573097 4.871403 18 C 3.659983 4.400715 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816288 20 C 4.712473 4.803964 2.431742 4.633044 6.126275 21 C 4.793238 2.523258 3.432139 5.994420 5.376861 22 C 3.901948 4.473666 6.137166 4.769692 2.429281 23 C 5.049914 5.066337 2.783879 5.155921 6.497112 24 C 4.919833 5.544286 6.993926 5.289852 3.574054 25 C 5.581896 3.464025 3.998323 6.491617 6.157095 26 C 6.148102 6.641898 8.275837 6.581903 4.716049 27 C 5.193694 5.855565 7.017877 5.293044 4.109100 28 C 7.334745 7.787286 9.377828 7.640366 5.960096 29 C 6.552064 7.126081 8.283812 6.557401 5.490808 30 C 7.512329 8.003248 9.385719 7.633645 6.287953 31 C 8.884031 9.332770 10.683551 8.931514 7.696381 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169270 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161219 3.517203 1.086993 2.720286 36 H 2.163796 4.222177 2.678753 1.088685 3.432347 37 H 2.157618 4.687471 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718254 3.897206 2.125164 3.560895 4.885710 40 H 5.153939 5.039863 3.415770 5.640873 6.466005 41 H 5.587629 5.716927 3.413998 5.323685 6.974752 42 H 4.944646 2.859099 3.758267 6.230445 5.516783 43 H 4.933407 5.329752 7.130526 5.814570 3.485204 44 H 6.436099 4.443669 4.779953 7.212144 7.011177 45 H 6.334658 6.773601 8.533635 6.910566 4.843373 46 H 4.539811 5.300033 6.186336 4.506417 3.702074 47 H 8.272118 8.666197 10.353237 8.623428 6.853540 48 H 7.012049 7.590643 8.540743 6.864685 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743589 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410761 4.182211 6.836635 4.138275 4.804061 22 C 6.631721 7.218611 1.368576 7.985681 8.492368 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887993 7.715253 1.466499 9.231324 9.083547 25 C 4.525755 4.135581 7.347433 5.119588 4.766200 26 C 9.090090 9.062549 2.502870 10.451012 10.430049 27 C 8.091905 7.500347 2.474430 9.379255 8.864574 28 C 10.282359 10.051921 3.768526 11.633218 11.429334 29 C 9.407766 8.663043 3.750570 10.676563 10.014264 30 C 10.429477 9.877709 4.258803 11.740400 11.245490 31 C 11.772355 11.092344 5.685475 13.067228 12.447952 32 H 2.762486 3.830827 4.305384 3.980707 4.797050 33 H 4.117812 4.453456 3.631034 5.440121 5.704009 34 H 2.948164 4.200765 4.651195 4.234478 5.202718 35 H 4.557803 3.782429 4.045016 5.573034 4.940563 36 H 3.381292 2.936644 5.318385 4.156240 3.786665 37 H 4.560105 4.568727 4.300794 5.513607 5.517180 38 H 3.949309 2.842514 4.895523 4.994762 4.151075 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353265 4.695437 7.065889 4.017489 5.210515 43 H 7.544067 8.250244 2.210291 8.889709 9.512422 44 H 5.393290 4.648543 8.085360 5.858489 5.160745 45 H 9.206261 9.448599 2.733143 10.574174 10.794241 46 H 7.338375 6.552802 2.660255 8.577093 7.901355 47 H 11.206763 11.074429 4.640916 12.568369 12.452174 48 H 9.750383 8.750824 4.615148 10.960753 10.063783 21 22 23 24 25 21 C 0.000000 22 C 6.794375 0.000000 23 C 4.761440 8.801033 0.000000 24 C 7.896419 2.531834 9.738139 0.000000 25 C 2.087146 7.657186 5.202294 8.122620 0.000000 26 C 8.912023 3.017877 11.033325 1.399100 9.211182 27 C 8.141578 3.764936 9.692213 1.398722 8.032044 28 C 9.995366 4.397606 12.129749 2.417551 10.092087 29 C 9.312575 4.943826 10.918399 2.418300 9.024158 30 C 10.181155 5.202204 12.082124 2.792498 10.010522 31 C 11.436432 6.605427 13.347043 4.219189 11.123849 32 H 4.767352 4.221319 4.829451 5.677519 5.908326 33 H 3.238322 3.780969 6.088320 4.662073 3.880036 34 H 2.642337 4.406315 5.187476 5.937534 4.126718 35 H 6.316092 4.846452 5.701640 4.826103 6.494156 36 H 5.972464 5.788613 4.296701 6.344172 6.424795 37 H 6.863822 4.692752 5.909591 5.329492 7.510078 38 H 3.744419 5.590417 5.040342 5.599573 3.221469 39 H 4.668058 7.182954 3.362987 7.318948 4.213301 40 H 4.589983 8.502921 2.156410 9.959661 5.817702 41 H 5.635145 9.353992 2.137022 9.740797 5.274011 42 H 1.077115 6.822364 4.895891 8.238502 3.143558 43 H 7.510339 1.076282 9.768391 2.937897 8.441027 44 H 3.128021 8.504400 5.727346 8.732629 1.077061 45 H 9.000480 2.719313 11.276702 2.156614 9.517863 46 H 7.565323 4.027258 8.792163 2.139464 7.353847 47 H 10.826306 5.055481 13.115510 3.397027 10.980747 48 H 9.686405 5.882194 11.069628 3.398078 9.185636 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447013 2.446711 1.426692 32 H 6.798952 6.118259 8.060076 7.492659 8.367447 33 H 5.702863 5.016122 6.812670 6.247326 7.051890 34 H 6.926181 6.456227 8.163863 7.768229 8.540000 35 H 6.178253 4.575580 7.103738 5.757269 6.927355 36 H 7.654009 6.268839 8.694875 7.498347 8.630575 37 H 6.517134 5.458873 7.590500 6.699499 7.673546 38 H 6.893210 5.304932 7.759292 6.383299 7.540533 39 H 8.694842 6.926459 9.576412 7.997132 9.269976 40 H 11.122606 10.213031 12.353197 11.537634 12.547799 41 H 11.112817 9.388780 12.037317 10.458750 11.743658 42 H 9.189140 8.637668 10.351360 9.863749 10.662798 43 H 2.908284 4.307750 4.241274 5.305490 5.281414 44 H 9.823995 8.502611 10.603570 9.387057 10.406328 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370157 3.318767 0.000000 34 H 9.909993 2.561310 1.772637 0.000000 35 H 8.162804 3.051400 4.246008 4.686547 0.000000 36 H 9.899759 2.502486 4.719849 4.512907 1.770738 37 H 8.970871 2.478189 4.894801 4.821658 1.768292 38 H 8.713393 4.021779 2.544920 3.482242 3.454397 39 H 10.416480 4.278500 4.487970 4.651808 3.448747 40 H 13.901066 4.516153 6.118426 4.701617 6.456062 41 H 12.881633 5.766063 6.551628 6.204164 5.486912 42 H 11.964053 4.685923 3.630336 2.540555 6.708128 43 H 6.614329 5.154681 4.596254 5.166206 5.904585 44 H 11.432402 6.842598 4.767221 5.174695 7.102936 45 H 4.570285 6.834528 5.858938 6.894074 6.664595 46 H 4.584599 5.546138 4.578473 5.999247 3.685691 47 H 2.667720 8.937574 7.673751 8.976722 8.131253 48 H 2.667347 8.015245 6.766895 8.330755 5.952889 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061710 4.609049 2.381087 0.000000 40 H 4.977727 6.181754 5.966492 4.938706 0.000000 41 H 4.436615 6.201642 4.705818 2.493313 4.286128 42 H 6.206946 6.988943 4.556934 5.337544 4.233847 43 H 6.830307 5.665777 6.565502 8.234412 9.341149 44 H 7.102118 8.264602 3.738351 4.569097 6.585332 45 H 7.989561 6.769682 7.381930 9.192490 11.158723 46 H 5.410847 4.803109 4.449818 5.924797 9.460717 47 H 9.690142 8.521506 8.766978 10.624900 13.251722 48 H 7.718245 7.075676 6.508816 7.981368 11.877515 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392870 7.468859 0.000000 44 H 5.468293 4.156283 9.291920 0.000000 45 H 11.550380 9.158324 2.244346 10.207785 0.000000 46 H 8.378463 8.120601 4.776504 7.797051 4.282069 47 H 13.082079 11.137476 4.688852 11.499812 2.448299 48 H 10.402260 10.322598 6.323706 9.440527 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900752 0.0620328 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4060331569 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3662169554 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2949 293. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000638 -0.000003256 -0.000002027 2 9 0.000000393 -0.000003330 -0.000000861 3 9 0.000000092 0.000000007 -0.000000535 4 8 -0.000000230 0.000001380 0.000000638 5 7 -0.000000618 -0.000001704 0.000003028 6 7 0.000000255 0.000000124 -0.000001383 7 7 -0.000000814 -0.000000216 0.000003936 8 7 -0.000000975 -0.000002224 0.000005143 9 7 -0.000000378 0.000004829 0.000000363 10 6 -0.000000006 -0.000000294 0.000000042 11 6 0.000000452 -0.000000630 -0.000001857 12 6 -0.000000161 -0.000001824 0.000001344 13 6 0.000000012 -0.000000226 -0.000000126 14 6 0.000000605 0.000001032 -0.000003090 15 6 0.000000461 -0.000001038 -0.000001738 16 6 0.000000275 -0.000001723 -0.000000550 17 6 -0.000000098 0.000001400 0.000000188 18 6 0.000000331 -0.000000646 -0.000001408 19 6 0.000000280 -0.000001705 -0.000000674 20 6 -0.000000094 0.000001509 -0.000000001 21 6 -0.000000550 -0.000002899 0.000003630 22 6 0.000000524 -0.000002493 -0.000001602 23 6 0.000000081 -0.000000065 -0.000000383 24 6 0.000000210 0.000000508 -0.000000999 25 6 -0.000001073 -0.000000519 0.000005151 26 6 0.000000223 -0.000000199 -0.000001018 27 6 -0.000000017 0.000002333 -0.000000580 28 6 0.000000093 0.000000919 -0.000000713 29 6 -0.000000144 0.000003453 -0.000000208 30 6 -0.000000094 0.000002762 -0.000000322 31 6 -0.000000382 0.000003862 0.000000133 32 1 0.000000640 -0.000001809 -0.000002379 33 1 -0.000000255 -0.000001629 0.000001648 34 1 0.000000049 -0.000003149 0.000000765 35 1 0.000000404 0.000002191 -0.000002580 36 1 0.000000609 0.000001333 -0.000003183 37 1 0.000000911 0.000000722 -0.000004424 38 1 -0.000000505 0.000001432 0.000001892 39 1 -0.000000279 0.000002601 0.000000467 40 1 0.000000412 -0.000002920 -0.000001013 41 1 -0.000000241 0.000002761 0.000000231 42 1 -0.000000375 -0.000004184 0.000003048 43 1 0.000000604 -0.000003413 -0.000001675 44 1 -0.000001381 0.000000451 0.000006192 45 1 0.000000401 -0.000001610 -0.000001346 46 1 -0.000000073 0.000002869 -0.000000545 47 1 0.000000134 0.000000359 -0.000000712 48 1 -0.000000346 0.000004871 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000013 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -1.10D-10 DEPred=-2.32D-11 R= 4.73D+00 Trust test= 4.73D+00 RLast= 7.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.15747085D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07362 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13051 0.00000 0.00000 -0.00000 -0.00000 -3.13051 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 -0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 -0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13919 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04001 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10127 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95813 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93771 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84481 0.00000 0.00000 0.00000 0.00000 1.84481 D64 -1.29075 0.00000 0.00000 0.00000 0.00000 -1.29075 D65 -2.27494 0.00000 0.00000 0.00000 0.00000 -2.27493 D66 0.87269 0.00000 0.00000 0.00000 0.00000 0.87269 D67 -0.18639 0.00000 0.00000 0.00000 0.00000 -0.18639 D68 2.96123 0.00000 0.00000 0.00000 0.00000 2.96123 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07009 -0.00000 0.00000 -0.00000 -0.00000 -3.07009 D90 0.07121 0.00000 0.00000 -0.00000 -0.00000 0.07121 D91 0.07349 0.00000 0.00000 -0.00000 -0.00000 0.07349 D92 -3.06840 0.00000 0.00000 -0.00000 -0.00000 -3.06840 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.493185D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746707 -1.564425 2.599769 2 9 0 -3.557541 -0.955215 1.729963 3 9 0 -6.923255 -0.957182 -1.512646 4 8 0 -0.782800 0.323031 -1.210282 5 7 0 -2.190484 1.985939 0.815554 6 7 0 1.565192 -1.041340 0.233698 7 7 0 -1.982650 2.729255 -0.292300 8 7 0 -3.806308 3.454627 0.811022 9 7 0 8.667021 0.761006 -1.745551 10 6 0 -1.503980 -0.181565 -0.113331 11 6 0 -0.863017 -1.542978 0.272740 12 6 0 -1.380923 0.814003 1.059683 13 6 0 -2.968600 -0.394080 -0.487068 14 6 0 -0.774499 -2.470700 -0.935657 15 6 0 0.493438 -1.360961 0.887036 16 6 0 -3.929607 -0.773112 0.443004 17 6 0 -3.407212 -0.213328 -1.795954 18 6 0 2.658350 -0.932577 1.061953 19 6 0 -5.260547 -0.969047 0.133869 20 6 0 -4.733954 -0.399435 -2.159451 21 6 0 -3.286286 2.421614 1.449561 22 6 0 2.399020 -1.179753 2.382806 23 6 0 -5.637145 -0.774501 -1.182860 24 6 0 3.955755 -0.572924 0.480566 25 6 0 -2.976697 3.597029 -0.247122 26 6 0 5.120953 -0.528653 1.253765 27 6 0 4.037002 -0.265513 -0.881535 28 6 0 6.333017 -0.185246 0.687647 29 6 0 5.244369 0.078516 -1.459350 30 6 0 6.401084 0.120829 -0.675771 31 6 0 7.651102 0.474170 -1.265733 32 1 0 -1.516349 -1.984674 1.025782 33 1 0 -0.338594 1.115785 1.145187 34 1 0 -1.705203 0.377030 1.998920 35 1 0 -0.101483 -2.047664 -1.677036 36 1 0 -1.756166 -2.607071 -1.386176 37 1 0 -0.393827 -3.444375 -0.632723 38 1 0 -1.026788 1.259155 -1.300719 39 1 0 -2.679459 0.074547 -2.539654 40 1 0 -5.971757 -1.258732 0.891666 41 1 0 -5.066926 -0.258342 -3.176674 42 1 0 -3.653722 1.967965 2.354751 43 1 0 3.073730 -1.158482 3.221076 44 1 0 -3.098703 4.356365 -1.001167 45 1 0 5.086015 -0.768726 2.306807 46 1 0 3.137261 -0.299827 -1.477186 47 1 0 7.227825 -0.154709 1.292015 48 1 0 5.298237 0.315087 -2.512110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433311 0.000000 3 F 8.724048 4.673601 0.000000 4 O 4.518669 4.240064 6.279774 0.000000 5 N 4.941215 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666633 3.075655 4.858814 7 N 5.852277 4.488334 6.283999 2.841170 1.350205 8 N 7.008598 4.511435 5.880378 4.799392 2.183564 9 N 9.328494 12.824372 15.686399 9.475096 11.222528 10 C 3.786661 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543387 2.883934 6.361715 2.398238 1.445137 13 C 4.970088 2.361557 4.124099 2.411433 2.822548 14 C 3.954066 4.140960 6.358526 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210156 1.351983 3.580555 3.719849 3.282637 17 C 6.197007 3.606257 3.605016 2.741939 3.624525 18 C 2.533474 6.251724 9.921508 4.310582 5.664772 19 C 6.520908 2.334081 2.340032 4.850405 4.315312 20 C 7.351532 4.101266 2.349995 4.127287 4.583656 21 C 5.785890 3.399291 5.780871 4.212631 1.338865 22 C 1.710317 5.996436 10.105884 5.029177 5.791497 23 C 7.462294 3.583567 1.340227 4.976947 4.846974 24 C 3.971408 7.626057 11.066770 5.110343 6.666052 25 C 6.972025 4.996916 6.157736 4.057083 2.083992 26 C 4.692395 8.702009 12.365258 6.453773 7.744179 27 C 4.963133 8.060564 11.000180 4.866719 6.835988 28 C 6.063432 9.975089 13.459789 7.382095 8.796617 29 C 6.277313 9.418808 12.211740 6.037267 8.005654 30 C 6.748423 10.301439 13.394047 7.206579 8.917272 31 C 8.171208 11.689782 14.646557 8.435439 10.172218 32 H 2.788452 2.392095 6.060857 3.295995 4.032918 33 H 3.236853 3.872031 7.397232 2.524681 2.072516 34 H 3.184672 2.297470 6.429563 3.339570 2.055345 35 H 4.386799 4.974477 6.910337 2.510428 5.181398 36 H 4.820710 3.960291 5.425582 3.092552 5.111946 37 H 3.909479 4.667685 7.042288 3.831217 5.900321 38 H 5.131441 4.526939 6.302808 0.971615 2.522105 39 H 6.390502 4.478958 4.486537 2.329440 3.892291 40 H 6.938935 2.573578 2.603267 5.817683 4.983142 41 H 8.298884 5.180634 2.589078 4.749571 5.408197 42 H 5.648150 2.990751 5.848341 4.863894 2.123798 43 H 2.442509 6.799889 11.062927 6.058436 6.586795 44 H 7.925255 5.990199 6.566779 4.655633 3.121579 45 H 4.421375 8.664790 12.603425 6.928553 7.922087 46 H 4.892394 7.452228 10.082031 3.978199 6.234281 47 H 6.760355 10.823896 14.448638 8.405940 9.670260 48 H 7.097907 9.901194 12.328117 6.218828 8.363375 6 7 8 9 10 6 N 0.000000 7 N 5.203964 0.000000 8 N 7.028515 2.251491 0.000000 9 N 7.589589 10.927096 13.014438 0.000000 10 C 3.206159 2.955339 4.401936 10.344169 0.000000 11 C 2.479791 4.452507 5.824840 10.010168 1.553489 12 C 3.578287 2.420356 3.594054 10.432321 1.543457 13 C 4.636131 3.281044 4.147208 11.760343 1.526419 14 C 2.980707 5.377088 6.881298 10.012100 2.539390 15 C 1.295247 4.924603 6.456275 8.845378 2.526141 16 C 5.505321 4.074051 4.245518 12.877046 2.557949 17 C 5.434141 3.598493 4.517688 12.113586 2.540576 18 C 1.375802 6.064808 7.816798 6.845029 4.389795 19 C 6.826851 4.960208 4.705554 14.159888 3.846171 20 C 6.768932 4.565592 4.953588 13.457491 3.829727 21 C 6.083355 2.197314 1.321087 12.483906 3.520765 22 C 2.309349 6.452563 7.902790 7.752271 4.739249 23 C 7.345168 5.140500 5.021260 14.397346 4.310282 24 C 2.448500 6.838593 8.750999 5.378754 5.505867 25 C 6.509562 1.320303 1.352110 12.077436 4.057655 26 C 3.734544 7.966521 9.785629 4.820136 6.773415 27 C 2.820550 6.749226 8.844304 4.820512 5.594610 28 C 4.865298 8.865942 10.773570 3.501916 7.877823 29 C 4.202004 7.785771 9.923078 3.501749 6.886191 30 C 5.056049 8.788512 10.840462 2.586257 7.930814 31 C 6.448517 9.941940 12.019496 1.159565 9.250597 32 H 3.318610 4.916900 5.905594 10.905048 2.132824 33 H 3.018012 2.715248 4.196056 9.464847 2.150607 34 H 3.977847 3.295395 3.911182 11.034108 2.194111 35 H 2.727893 5.317447 7.084587 9.207604 2.809715 36 H 4.013343 5.451994 6.765718 10.959741 2.750784 37 H 3.219164 6.383883 7.831070 10.050999 3.485418 38 H 3.790128 2.022814 4.123746 9.716787 1.926986 39 H 5.191700 3.547339 4.890987 11.394930 2.708208 40 H 7.568736 5.763575 5.187623 15.010931 4.704396 41 H 7.498581 5.172824 5.592586 13.845883 4.699421 42 H 6.386849 3.221634 2.148615 13.041086 3.915776 43 H 3.348707 7.281847 8.626938 7.722481 5.747005 44 H 7.239615 2.096557 2.144263 12.325298 4.891237 45 H 4.094912 8.304051 9.957284 5.620079 7.044846 46 H 2.438928 6.065706 8.218575 5.636988 4.838926 47 H 5.828513 9.780600 11.619412 3.483766 8.844214 48 H 4.828559 7.985429 10.187868 3.483556 7.229865 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065129 1.390048 3.838908 4.483977 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400713 5.861059 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816287 20 C 4.712472 4.803965 2.431742 4.633044 6.126275 21 C 4.793238 2.523257 3.432141 5.994421 5.376860 22 C 3.901948 4.473666 6.137166 4.769692 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919833 5.544283 6.993925 5.289853 3.574054 25 C 5.581896 3.464025 3.998323 6.491617 6.157095 26 C 6.148102 6.641896 8.275836 6.581904 4.716049 27 C 5.193694 5.855561 7.017877 5.293045 4.109100 28 C 7.334745 7.787283 9.377827 7.640367 5.960096 29 C 6.552064 7.126076 8.283812 6.557403 5.490808 30 C 7.512329 8.003244 9.385719 7.633647 6.287953 31 C 8.884031 9.332766 10.683550 8.931515 7.696381 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687471 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718253 3.897206 2.125164 3.560894 4.885710 40 H 5.153939 5.039863 3.415770 5.640874 6.466004 41 H 5.587629 5.716928 3.413998 5.323685 6.974752 42 H 4.944646 2.859099 3.758269 6.230446 5.516781 43 H 4.933407 5.329751 7.130526 5.814569 3.485204 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334658 6.773599 8.533635 6.910566 4.843373 46 H 4.539811 5.300029 6.186336 4.506419 3.702074 47 H 8.272118 8.666194 10.353237 8.623429 6.853540 48 H 7.012050 7.590639 8.540743 6.864688 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410762 4.182214 6.836632 4.138276 4.804064 22 C 6.631720 7.218611 1.368576 7.985680 8.492368 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887992 7.715254 1.466499 9.231323 9.083547 25 C 4.525754 4.135583 7.347433 5.119587 4.766201 26 C 9.090089 9.062550 2.502870 10.451011 10.430049 27 C 8.091905 7.500348 2.474430 9.379255 8.864575 28 C 10.282358 10.051922 3.768526 11.633217 11.429335 29 C 9.407766 8.663044 3.750570 10.676563 10.014266 30 C 10.429476 9.877710 4.258803 11.740399 11.245491 31 C 11.772354 11.092344 5.685475 13.067228 12.447953 32 H 2.762485 3.830826 4.305384 3.980706 4.797049 33 H 4.117811 4.453457 3.631032 5.440120 5.704009 34 H 2.948164 4.200765 4.651191 4.234478 5.202719 35 H 4.557804 3.782430 4.045016 5.573036 4.940564 36 H 3.381294 2.936643 5.318385 4.156242 3.786665 37 H 4.560106 4.568726 4.300795 5.513608 5.517179 38 H 3.949308 2.842514 4.895523 4.994761 4.151075 39 H 3.343298 1.079623 6.517521 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837446 3.391502 1.079592 42 H 3.353266 4.695441 7.065885 4.017492 5.210519 43 H 7.544065 8.250244 2.210291 8.889708 9.512421 44 H 5.393289 4.648544 8.085359 5.858488 5.160745 45 H 9.206260 9.448600 2.733143 10.574173 10.794241 46 H 7.338375 6.552803 2.660255 8.577093 7.901356 47 H 11.206762 11.074430 4.640916 12.568368 12.452175 48 H 9.750383 8.750825 4.615148 10.960753 10.063785 21 22 23 24 25 21 C 0.000000 22 C 6.794373 0.000000 23 C 4.761442 8.801032 0.000000 24 C 7.896415 2.531834 9.738139 0.000000 25 C 2.087146 7.657186 5.202294 8.122618 0.000000 26 C 8.912019 3.017877 11.033325 1.399100 9.211180 27 C 8.141573 3.764936 9.692213 1.398722 8.032041 28 C 9.995360 4.397606 12.129749 2.417551 10.092084 29 C 9.312570 4.943826 10.918400 2.418300 9.024154 30 C 10.181149 5.202204 12.082124 2.792498 10.010519 31 C 11.436425 6.605427 13.347044 4.219189 11.123845 32 H 4.767352 4.221318 4.829450 5.677519 5.908326 33 H 3.238321 3.780969 6.088320 4.662069 3.880036 34 H 2.642337 4.406313 5.187477 5.937530 4.126717 35 H 6.316093 4.846452 5.701641 4.826104 6.494156 36 H 5.972466 5.788613 4.296702 6.344173 6.424795 37 H 6.863822 4.692752 5.909591 5.329494 7.510078 38 H 3.744420 5.590419 5.040341 5.599573 3.221470 39 H 4.668061 7.182954 3.362987 7.318949 4.213303 40 H 4.589983 8.502919 2.156410 9.959660 5.817701 41 H 5.635148 9.353992 2.137023 9.740798 5.274013 42 H 1.077115 6.822361 4.895894 8.238497 3.143558 43 H 7.510337 1.076282 9.768390 2.937897 8.441028 44 H 3.128021 8.504401 5.727345 8.732628 1.077061 45 H 9.000476 2.719313 11.276701 2.156614 9.517862 46 H 7.565319 4.027258 8.792164 2.139464 7.353844 47 H 10.826301 5.055481 13.115510 3.397027 10.980744 48 H 9.686399 5.882194 11.069629 3.398078 9.185632 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798952 6.118259 8.060076 7.492660 8.367448 33 H 5.702860 5.016117 6.812666 6.247321 7.051885 34 H 6.926177 6.456223 8.163858 7.768224 8.539995 35 H 6.178254 4.575581 7.103739 5.757270 6.927357 36 H 7.654010 6.268840 8.694876 7.498348 8.630576 37 H 6.517136 5.458876 7.590503 6.699502 7.673549 38 H 6.893211 5.304931 7.759292 6.383297 7.540532 39 H 8.694843 6.926461 9.576413 7.997133 9.269977 40 H 11.122604 10.213030 12.353196 11.537634 12.547798 41 H 11.112818 9.388782 12.037318 10.458752 11.743660 42 H 9.189135 8.637663 10.351353 9.863743 10.662791 43 H 2.908284 4.307750 4.241274 5.305490 5.281414 44 H 9.823994 8.502609 10.603569 9.387054 10.406325 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370152 3.318767 0.000000 34 H 9.909987 2.561310 1.772637 0.000000 35 H 8.162805 3.051400 4.246007 4.686546 0.000000 36 H 9.899760 2.502486 4.719849 4.512908 1.770738 37 H 8.970874 2.478189 4.894801 4.821658 1.768292 38 H 8.713392 4.021779 2.544921 3.482242 3.454396 39 H 10.416481 4.278499 4.487971 4.651809 3.448747 40 H 13.901065 4.516153 6.118426 4.701617 6.456064 41 H 12.881635 5.766061 6.551629 6.204164 5.486913 42 H 11.964046 4.685924 3.630335 2.540554 6.708129 43 H 6.614328 5.154681 4.596255 5.166204 5.904585 44 H 11.432399 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834528 5.858936 6.894070 6.664595 46 H 4.584599 5.546138 4.578468 5.999243 3.685693 47 H 2.667720 8.937574 7.673747 8.976717 8.131254 48 H 2.667347 8.015246 6.766890 8.330751 5.952891 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061708 4.609047 2.381087 0.000000 40 H 4.977729 6.181755 5.966492 4.938706 0.000000 41 H 4.436614 6.201641 4.705818 2.493313 4.286128 42 H 6.206949 6.988944 4.556935 5.337548 4.233849 43 H 6.830306 5.665777 6.565504 8.234413 9.341147 44 H 7.102118 8.264602 3.738352 4.569099 6.585330 45 H 7.989561 6.769683 7.381931 9.192491 11.158721 46 H 5.410849 4.803112 4.449817 5.924798 9.460717 47 H 9.690143 8.521508 8.766978 10.624901 13.251720 48 H 7.718247 7.075679 6.508815 7.981369 11.877514 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.392870 7.468856 0.000000 44 H 5.468295 4.156283 9.291921 0.000000 45 H 11.550380 9.158318 2.244346 10.207785 0.000000 46 H 8.378464 8.120596 4.776504 7.797049 4.282069 47 H 13.082080 11.137469 4.688852 11.499811 2.448299 48 H 10.402262 10.322592 6.323706 9.440523 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900752 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4060935161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3662773156 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1018. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1018. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2358 2219. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000564 -0.000003269 -0.000001970 2 9 0.000000391 -0.000003346 -0.000000852 3 9 0.000000116 0.000000005 -0.000000537 4 8 -0.000000209 0.000001377 0.000000634 5 7 -0.000000588 -0.000001790 0.000003129 6 7 0.000000290 0.000000092 -0.000001249 7 7 -0.000000726 -0.000000130 0.000003845 8 7 -0.000000878 -0.000002309 0.000005077 9 7 -0.000000444 0.000004806 0.000000382 10 6 0.000000010 -0.000000302 0.000000007 11 6 0.000000457 -0.000000643 -0.000001810 12 6 -0.000000130 -0.000001868 0.000001315 13 6 0.000000034 -0.000000205 -0.000000113 14 6 0.000000603 0.000001033 -0.000003084 15 6 0.000000545 -0.000000998 -0.000001833 16 6 0.000000241 -0.000001733 -0.000000513 17 6 -0.000000117 0.000001412 0.000000146 18 6 0.000000315 -0.000000629 -0.000001571 19 6 0.000000278 -0.000001714 -0.000000689 20 6 -0.000000106 0.000001513 0.000000006 21 6 -0.000000692 -0.000002775 0.000003567 22 6 0.000000573 -0.000002461 -0.000001654 23 6 0.000000076 -0.000000066 -0.000000383 24 6 0.000000193 0.000000502 -0.000000991 25 6 -0.000001214 -0.000000467 0.000005252 26 6 0.000000112 -0.000000214 -0.000001047 27 6 -0.000000057 0.000002315 -0.000000476 28 6 0.000000077 0.000000863 -0.000000523 29 6 -0.000000341 0.000003438 -0.000000286 30 6 -0.000000188 0.000002731 -0.000000290 31 6 -0.000000035 0.000003960 -0.000000014 32 1 0.000000634 -0.000001811 -0.000002385 33 1 -0.000000240 -0.000001623 0.000001650 34 1 0.000000033 -0.000003158 0.000000790 35 1 0.000000410 0.000002195 -0.000002583 36 1 0.000000600 0.000001330 -0.000003187 37 1 0.000000909 0.000000727 -0.000004425 38 1 -0.000000517 0.000001434 0.000001904 39 1 -0.000000273 0.000002612 0.000000466 40 1 0.000000414 -0.000002924 -0.000001018 41 1 -0.000000237 0.000002765 0.000000237 42 1 -0.000000370 -0.000004201 0.000003049 43 1 0.000000615 -0.000003409 -0.000001646 44 1 -0.000001356 0.000000416 0.000006216 45 1 0.000000418 -0.000001607 -0.000001354 46 1 -0.000000041 0.000002878 -0.000000536 47 1 0.000000175 0.000000362 -0.000000713 48 1 -0.000000321 0.000004884 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000035 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 Trust test= 0.00D+00 RLast= 7.30D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.55804663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 -0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88953 -0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 0.00000 0.00000 -0.81256 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30988 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00001 -0.00001 -1.01145 D11 1.06432 -0.00000 0.00000 -0.00001 -0.00001 1.06432 D12 3.13147 -0.00000 0.00000 -0.00001 -0.00001 3.13146 D13 1.97096 -0.00000 0.00000 -0.00001 -0.00001 1.97095 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00001 -0.00001 -0.16933 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13919 -0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00001 -0.00001 -0.92528 D31 1.22951 -0.00000 0.00000 -0.00001 -0.00001 1.22950 D32 -3.00427 -0.00000 0.00000 -0.00001 -0.00001 -3.00428 D33 -2.98642 -0.00000 0.00000 -0.00001 -0.00001 -2.98643 D34 -0.83164 -0.00000 0.00000 -0.00001 -0.00001 -0.83165 D35 1.21776 -0.00000 0.00000 -0.00001 -0.00001 1.21775 D36 1.16959 -0.00000 0.00000 -0.00001 -0.00001 1.16958 D37 -2.95881 -0.00000 0.00000 -0.00001 -0.00001 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00001 -0.00001 -0.90942 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10127 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95813 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93771 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20357 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06702 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84481 -0.00000 0.00000 -0.00001 -0.00001 1.84480 D64 -1.29075 -0.00000 0.00000 -0.00001 -0.00001 -1.29076 D65 -2.27493 -0.00000 0.00000 -0.00001 -0.00001 -2.27495 D66 0.87269 -0.00000 0.00000 -0.00002 -0.00002 0.87268 D67 -0.18639 -0.00000 0.00000 -0.00001 -0.00001 -0.18641 D68 2.96123 -0.00000 0.00000 -0.00001 -0.00001 2.96122 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07009 0.00000 0.00000 0.00002 0.00002 -3.07007 D90 0.07121 0.00000 0.00000 0.00002 0.00002 0.07122 D91 0.07349 0.00000 0.00000 0.00002 0.00002 0.07351 D92 -3.06840 -0.00000 0.00000 0.00002 0.00002 -3.06838 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.754473D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746713 -1.564388 2.599781 2 9 0 -3.557550 -0.955231 1.729956 3 9 0 -6.923241 -0.957200 -1.512676 4 8 0 -0.782796 0.323048 -1.210263 5 7 0 -2.190505 1.985941 0.815567 6 7 0 1.565196 -1.041334 0.233704 7 7 0 -1.982660 2.729266 -0.292279 8 7 0 -3.806343 3.454615 0.811017 9 7 0 8.667029 0.760961 -1.745578 10 6 0 -1.503981 -0.181556 -0.113318 11 6 0 -0.863013 -1.542966 0.272752 12 6 0 -1.380939 0.814009 1.059700 13 6 0 -2.968597 -0.394077 -0.487067 14 6 0 -0.774493 -2.470688 -0.935645 15 6 0 0.493442 -1.360944 0.887046 16 6 0 -3.929608 -0.773123 0.442995 17 6 0 -3.407202 -0.213319 -1.795955 18 6 0 2.658356 -0.932565 1.061956 19 6 0 -5.260544 -0.969064 0.133850 20 6 0 -4.733940 -0.399432 -2.159463 21 6 0 -3.286322 2.421603 1.449558 22 6 0 2.399027 -1.179723 2.382812 23 6 0 -5.637135 -0.774512 -1.182880 24 6 0 3.955761 -0.572923 0.480563 25 6 0 -2.976715 3.597031 -0.247112 26 6 0 5.120964 -0.528667 1.253755 27 6 0 4.037004 -0.265509 -0.881538 28 6 0 6.333029 -0.185271 0.687631 29 6 0 5.244372 0.078508 -1.459359 30 6 0 6.401091 0.120807 -0.675786 31 6 0 7.651110 0.474135 -1.265754 32 1 0 -1.516343 -1.984666 1.025795 33 1 0 -0.338613 1.115798 1.145214 34 1 0 -1.705226 0.377031 1.998933 35 1 0 -0.101482 -2.047648 -1.677026 36 1 0 -1.756160 -2.607066 -1.386161 37 1 0 -0.393813 -3.444360 -0.632712 38 1 0 -1.026786 1.259171 -1.300696 39 1 0 -2.679446 0.074567 -2.539647 40 1 0 -5.971758 -1.258761 0.891640 41 1 0 -5.066906 -0.258334 -3.176687 42 1 0 -3.653769 1.967945 2.354740 43 1 0 3.073738 -1.158442 3.221081 44 1 0 -3.098716 4.356370 -1.001154 45 1 0 5.086030 -0.768743 2.306797 46 1 0 3.137259 -0.299813 -1.477184 47 1 0 7.227840 -0.154746 1.291995 48 1 0 5.298236 0.315081 -2.512119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433323 0.000000 3 F 8.724058 4.673601 0.000000 4 O 4.518655 4.240065 6.279774 0.000000 5 N 4.941205 3.369780 6.039999 2.975037 0.000000 6 N 2.557699 5.337482 8.666631 3.075653 4.858832 7 N 5.852261 4.488345 6.284007 2.841171 1.350205 8 N 7.008593 4.511440 5.880367 4.799387 2.183564 9 N 9.328494 12.824391 15.686391 9.475100 11.222571 10 C 3.786655 2.865900 5.650505 1.406421 2.456051 11 C 2.829619 3.119200 6.344860 2.384906 3.809209 12 C 3.543378 2.883937 6.361714 2.398238 1.445138 13 C 4.970089 2.361557 4.124099 2.411433 2.822547 14 C 3.954072 4.140948 6.358516 2.807213 4.993334 15 C 1.743272 4.157600 7.805695 2.977132 4.290726 16 C 5.210163 1.351983 3.580556 3.719849 3.282640 17 C 6.197007 3.606257 3.605016 2.741939 3.624520 18 C 2.533474 6.251738 9.921509 4.310576 5.664790 19 C 6.520918 2.334081 2.340032 4.850405 4.315314 20 C 7.351536 4.101266 2.349995 4.127287 4.583652 21 C 5.785888 3.399293 5.780858 4.212627 1.338865 22 C 1.710317 5.996451 10.105891 5.029165 5.791502 23 C 7.462302 3.583567 1.340227 4.976947 4.846973 24 C 3.971408 7.626073 11.066769 5.110340 6.666079 25 C 6.972013 4.996925 6.157738 4.057081 2.083992 26 C 4.692395 8.702030 12.365260 6.453772 7.744213 27 C 4.963133 8.060576 11.000171 4.866717 6.836013 28 C 6.063432 9.975111 13.459789 7.382096 8.796656 29 C 6.277313 9.418820 12.211730 6.037267 8.005685 30 C 6.748424 10.301456 13.394041 7.206581 8.917309 31 C 8.171208 11.689801 14.646550 8.435442 10.172259 32 H 2.788456 2.392092 6.060865 3.295996 4.032916 33 H 3.236834 3.872033 7.397231 2.524682 2.072516 34 H 3.184671 2.297472 6.429561 3.339570 2.055345 35 H 4.386805 4.974466 6.910318 2.510429 5.181397 36 H 4.820714 3.960271 5.425568 3.092563 5.111944 37 H 3.909489 4.667676 7.042283 3.831219 5.900321 38 H 5.131424 4.526942 6.302811 0.971615 2.522104 39 H 6.390498 4.478958 4.486537 2.329439 3.892284 40 H 6.938948 2.573577 2.603267 5.817683 4.983146 41 H 8.298887 5.180634 2.589078 4.749571 5.408192 42 H 5.648155 2.990747 5.848318 4.863889 2.123798 43 H 2.442509 6.799907 11.062936 6.058422 6.586798 44 H 7.925241 5.990209 6.566785 4.655631 3.121579 45 H 4.421375 8.664814 12.603431 6.928552 7.922122 46 H 4.892393 7.452234 10.082018 3.978195 6.234297 47 H 6.760356 10.823919 14.448641 8.405942 9.670303 48 H 7.097907 9.901204 12.328101 6.218829 8.363403 6 7 8 9 10 6 N 0.000000 7 N 5.203976 0.000000 8 N 7.028533 2.251491 0.000000 9 N 7.589588 10.927130 13.014490 0.000000 10 C 3.206164 2.955342 4.401931 10.344180 0.000000 11 C 2.479790 4.452509 5.824838 10.010167 1.553489 12 C 3.578307 2.420356 3.594054 10.432357 1.543457 13 C 4.636133 3.281050 4.147201 11.760347 1.526419 14 C 2.980700 5.377092 6.881290 10.012087 2.539390 15 C 1.295246 4.924602 6.456279 8.845378 2.526140 16 C 5.505326 4.074060 4.245515 12.877054 2.557949 17 C 5.434139 3.598496 4.517672 12.113579 2.540576 18 C 1.375802 6.064815 7.816818 6.845029 4.389799 19 C 6.826853 4.960218 4.705550 14.159892 3.846171 20 C 6.768929 4.565596 4.953571 13.457481 3.829727 21 C 6.083375 2.197314 1.321087 12.483959 3.520761 22 C 2.309348 6.452557 7.902799 7.752271 4.739248 23 C 7.345167 5.140508 5.021249 14.397341 4.310281 24 C 2.448499 6.838609 8.751029 5.378754 5.505874 25 C 6.509575 1.320303 1.352110 12.077478 4.057655 26 C 3.734543 7.966543 9.785670 4.820137 6.773423 27 C 2.820550 6.749241 8.844329 4.820512 5.594616 28 C 4.865297 8.865970 10.773618 3.501917 7.877833 29 C 4.202004 7.785793 9.923111 3.501749 6.886198 30 C 5.056048 8.788539 10.840506 2.586257 7.930823 31 C 6.448517 9.941971 12.019545 1.159565 9.250607 32 H 3.318609 4.916902 5.905590 10.905046 2.132824 33 H 3.018038 2.715245 4.196058 9.464892 2.150607 34 H 3.977870 3.295395 3.911183 11.034149 2.194111 35 H 2.727888 5.317449 7.084578 9.207593 2.809713 36 H 4.013339 5.452002 6.765708 10.959729 2.750786 37 H 3.219150 6.383886 7.831065 10.050973 3.485418 38 H 3.790129 2.022815 4.123741 9.716799 1.926986 39 H 5.191695 3.547338 4.890969 11.394919 2.708208 40 H 7.568740 5.763586 5.187623 15.010938 4.704396 41 H 7.498575 5.172827 5.592565 13.845866 4.699421 42 H 6.386873 3.221634 2.148615 13.041145 3.915769 43 H 3.348707 7.281836 8.626947 7.722482 5.747002 44 H 7.239624 2.096557 2.144263 12.325335 4.891237 45 H 4.094910 8.304073 9.957329 5.620079 7.044855 46 H 2.438929 6.065714 8.218589 5.636988 4.838928 47 H 5.828512 9.780632 11.619467 3.483767 8.844225 48 H 4.828559 7.985450 10.187897 3.483556 7.229871 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524404 0.000000 14 C 1.526017 3.890812 3.054117 0.000000 15 C 1.500153 2.876376 3.848212 2.482216 0.000000 16 C 3.166330 3.065130 1.390048 3.838897 4.483981 17 C 3.538419 3.649097 1.392205 3.573095 4.871403 18 C 3.659983 4.400731 5.861062 4.259188 2.213810 19 C 4.436997 4.368968 2.443189 4.850088 5.816291 20 C 4.712474 4.803963 2.431742 4.633039 6.126275 21 C 4.793235 2.523258 3.432131 5.994413 5.376867 22 C 3.901948 4.473672 6.137168 4.769693 2.429281 23 C 5.049914 5.066337 2.783879 5.155913 6.497113 24 C 4.919833 5.544308 6.993928 5.289845 3.574053 25 C 5.581896 3.464025 3.998323 6.491616 6.157095 26 C 6.148101 6.641926 8.275842 6.581894 4.716048 27 C 5.193693 5.855585 7.017876 5.293038 4.109100 28 C 7.334744 7.787317 9.377833 7.640354 5.960096 29 C 6.552063 7.126104 8.283812 6.557393 5.490808 30 C 7.512328 8.003277 9.385722 7.633635 6.287953 31 C 8.884030 9.332801 10.683554 8.931503 7.696381 32 H 1.090418 2.802153 2.632065 2.152628 2.108913 33 H 2.846965 1.088501 3.443963 4.169274 2.625493 34 H 2.715771 1.085482 2.893252 4.193747 3.015127 35 H 2.153199 4.161221 3.517193 1.086993 2.720287 36 H 2.163796 4.222177 2.678748 1.088685 3.432346 37 H 2.157618 4.687471 3.994365 1.088450 2.727180 38 H 3.217846 2.427975 2.676912 3.756164 3.736618 39 H 3.718256 3.897203 2.125164 3.560898 4.885707 40 H 5.153937 5.039864 3.415770 5.640860 6.466009 41 H 5.587631 5.716925 3.413998 5.323682 6.974751 42 H 4.944642 2.859099 3.758254 6.230435 5.516791 43 H 4.933407 5.329755 7.130528 5.814571 3.485205 44 H 6.436099 4.443669 4.779955 7.212145 7.011176 45 H 6.334656 6.773629 8.533643 6.910555 4.843372 46 H 4.539811 5.300047 6.186332 4.506414 3.702074 47 H 8.272117 8.666229 10.353245 8.623416 6.853540 48 H 7.012049 7.590665 8.540741 6.864679 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618897 6.743586 0.000000 19 C 1.380346 2.780320 7.973186 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410756 4.182198 6.836656 4.138268 4.804047 22 C 6.631729 7.218609 1.368576 7.985689 8.492369 23 C 2.357779 2.379790 8.595315 1.383275 1.382085 24 C 7.888000 7.715249 1.466499 9.231329 9.083542 25 C 4.525759 4.135577 7.347443 5.119593 4.766197 26 C 9.090101 9.062548 2.502869 10.451021 10.430047 27 C 8.091908 7.500339 2.474429 9.379255 8.864564 28 C 10.282370 10.051919 3.768525 11.633226 11.429331 29 C 9.407770 8.663035 3.750569 10.676562 10.014253 30 C 10.429484 9.877704 4.258803 11.740404 11.245482 31 C 11.772362 11.092338 5.685475 13.067232 12.447944 32 H 2.762488 3.830834 4.305384 3.980711 4.797058 33 H 4.117812 4.453455 3.631053 5.440121 5.704008 34 H 2.948164 4.200763 4.651217 4.234477 5.202716 35 H 4.557790 3.782418 4.045014 5.573019 4.940549 36 H 3.381277 2.936646 5.318382 4.156223 3.786663 37 H 4.560099 4.568728 4.300785 5.513600 5.517179 38 H 3.949311 2.842515 4.895518 4.994764 4.151077 39 H 3.343298 1.079623 6.517514 3.859900 2.142466 40 H 2.146509 3.859153 8.637955 1.078886 3.402920 41 H 3.828910 2.159413 8.837440 3.391502 1.079592 42 H 3.353253 4.695421 7.065916 4.017475 5.210496 43 H 7.544076 8.250242 2.210291 8.889720 9.512422 44 H 5.393297 4.648541 8.085365 5.858497 5.160745 45 H 9.206275 9.448600 2.733142 10.574187 10.794242 46 H 7.338373 6.552791 2.660254 8.577088 7.901342 47 H 11.206776 11.074429 4.640916 12.568379 12.452173 48 H 9.750384 8.750813 4.615148 10.960749 10.063769 21 22 23 24 25 21 C 0.000000 22 C 6.794387 0.000000 23 C 4.761429 8.801037 0.000000 24 C 7.896449 2.531833 9.738139 0.000000 25 C 2.087146 7.657185 5.202296 8.122638 0.000000 26 C 8.912064 3.017877 11.033328 1.399100 9.211210 27 C 8.141602 3.764935 9.692207 1.398722 8.032059 28 C 9.995410 4.397606 12.129750 2.417551 10.092120 29 C 9.312606 4.943825 10.918392 2.418300 9.024179 30 C 10.181195 5.202203 12.082121 2.792498 10.010552 31 C 11.436476 6.605427 13.347039 4.219189 11.123883 32 H 4.767347 4.221320 4.829457 5.677518 5.908326 33 H 3.238324 3.780970 6.088319 4.662101 3.880035 34 H 2.642338 4.406329 5.187475 5.937562 4.126718 35 H 6.316085 4.846454 5.701624 4.826098 6.494152 36 H 5.972454 5.788613 4.296690 6.344166 6.424796 37 H 6.863817 4.692751 5.909586 5.329477 7.510077 38 H 3.744416 5.590405 5.040344 5.599574 3.221467 39 H 4.668044 7.182947 3.362987 7.318940 4.213293 40 H 4.589979 8.502933 2.156410 9.959668 5.817710 41 H 5.635129 9.353990 2.137022 9.740789 5.274006 42 H 1.077115 6.822385 4.895872 8.238537 3.143558 43 H 7.510351 1.076282 9.768397 2.937897 8.441023 44 H 3.128021 8.504395 5.727351 8.732644 1.077061 45 H 9.000524 2.719314 11.276708 2.156614 9.517893 46 H 7.565337 4.027257 8.792153 2.139464 7.353853 47 H 10.826357 5.055482 13.115514 3.397027 10.980785 48 H 9.686431 5.882193 11.069617 3.398078 9.185655 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447013 2.446711 1.426692 32 H 6.798951 6.118258 8.060075 7.492658 8.367446 33 H 5.702896 5.016150 6.812706 6.247358 7.051926 34 H 6.926214 6.456251 8.163898 7.768256 8.540032 35 H 6.178245 4.575575 7.103730 5.757262 6.927347 36 H 7.654001 6.268835 8.694865 7.498341 8.630566 37 H 6.517114 5.458860 7.590478 6.699483 7.673525 38 H 6.893215 5.304933 7.759299 6.383303 7.540540 39 H 8.694836 6.926448 9.576405 7.997119 9.269966 40 H 11.122618 10.213032 12.353209 11.537636 12.547806 41 H 11.112811 9.388767 12.037309 10.458734 11.743646 42 H 9.189187 8.637696 10.351411 9.863783 10.662843 43 H 2.908285 4.307749 4.241274 5.305489 5.281414 44 H 9.824018 8.502622 10.603599 9.387075 10.406354 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370196 3.318762 0.000000 34 H 9.910027 2.561305 1.772637 0.000000 35 H 8.162795 3.051400 4.246017 4.686548 0.000000 36 H 9.899749 2.502484 4.719853 4.512902 1.770738 37 H 8.970849 2.478190 4.894804 4.821658 1.768292 38 H 8.713402 4.021779 2.544919 3.482241 3.454398 39 H 10.416470 4.278507 4.487969 4.651806 3.448740 40 H 13.901072 4.516155 6.118427 4.701617 6.456046 41 H 12.881619 5.766071 6.551627 6.204161 5.486899 42 H 11.964102 4.685916 3.630340 2.540556 6.708119 43 H 6.614329 5.154683 4.596252 5.166219 5.904588 44 H 11.432433 6.842599 4.767219 5.174695 7.102933 45 H 4.570285 6.834526 5.858969 6.894109 6.664587 46 H 4.584599 5.546138 4.578494 5.999264 3.685690 47 H 2.667720 8.937572 7.673789 8.976760 8.131244 48 H 2.667347 8.015245 6.766926 8.330780 5.952883 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935363 4.792710 0.000000 39 H 3.061722 4.609053 2.381087 0.000000 40 H 4.977707 6.181745 5.966496 4.938706 0.000000 41 H 4.436616 6.201643 4.705819 2.493313 4.286128 42 H 6.206930 6.988936 4.556930 5.337528 4.233835 43 H 6.830308 5.665778 6.565487 8.234405 9.341164 44 H 7.102121 8.264602 3.738350 4.569091 6.585342 45 H 7.989551 6.769661 7.381934 9.192486 11.158738 46 H 5.410846 4.803101 4.449815 5.924782 9.460713 47 H 9.690132 8.521482 8.766987 10.624894 13.251736 48 H 7.718240 7.075661 6.508820 7.981353 11.877512 41 42 43 44 45 41 H 0.000000 42 H 6.127801 0.000000 43 H 10.392868 7.468881 0.000000 44 H 5.468291 4.156282 9.291911 0.000000 45 H 11.550377 9.158375 2.244349 10.207810 0.000000 46 H 8.378446 8.120617 4.776503 7.797053 4.282069 47 H 13.082073 11.137534 4.688854 11.499846 2.448299 48 H 10.402241 10.322628 6.323705 9.440542 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900753 0.0620327 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4055952327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3657790263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 3.98D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2373 716. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000824 -0.000003230 -0.000002150 2 9 0.000000400 -0.000003321 -0.000000785 3 9 0.000000130 0.000000014 -0.000000499 4 8 -0.000000256 0.000001414 0.000000636 5 7 -0.000000356 -0.000001656 0.000002684 6 7 0.000000399 0.000000238 -0.000001642 7 7 -0.000001068 -0.000000283 0.000004120 8 7 -0.000001075 -0.000001915 0.000004992 9 7 -0.000000389 0.000004843 0.000000378 10 6 0.000000044 -0.000000288 0.000000020 11 6 0.000000369 -0.000000506 -0.000001916 12 6 -0.000000255 -0.000001706 0.000001387 13 6 0.000000048 -0.000000211 -0.000000184 14 6 0.000000606 0.000000944 -0.000003103 15 6 0.000000259 -0.000001169 -0.000001499 16 6 0.000000191 -0.000001769 -0.000000542 17 6 -0.000000141 0.000001381 0.000000165 18 6 0.000000275 -0.000000728 -0.000000963 19 6 0.000000270 -0.000001683 -0.000000696 20 6 -0.000000135 0.000001477 0.000000064 21 6 -0.000000425 -0.000003096 0.000003818 22 6 0.000000496 -0.000002524 -0.000001642 23 6 0.000000121 -0.000000033 -0.000000480 24 6 0.000000166 0.000000495 -0.000000937 25 6 -0.000000911 -0.000000644 0.000005090 26 6 0.000000467 -0.000000185 -0.000001002 27 6 0.000000004 0.000002379 -0.000000750 28 6 0.000000093 0.000000961 -0.000000874 29 6 0.000000040 0.000003479 -0.000000187 30 6 -0.000000089 0.000002739 -0.000000196 31 6 -0.000000511 0.000003822 0.000000172 32 1 0.000000635 -0.000001805 -0.000002357 33 1 -0.000000275 -0.000001637 0.000001644 34 1 0.000000055 -0.000003195 0.000000806 35 1 0.000000439 0.000002219 -0.000002613 36 1 0.000000608 0.000001340 -0.000003179 37 1 0.000000917 0.000000715 -0.000004418 38 1 -0.000000498 0.000001397 0.000001900 39 1 -0.000000286 0.000002586 0.000000473 40 1 0.000000405 -0.000002912 -0.000001012 41 1 -0.000000224 0.000002757 0.000000248 42 1 -0.000000428 -0.000004222 0.000003165 43 1 0.000000530 -0.000003400 -0.000001780 44 1 -0.000001401 0.000000449 0.000006210 45 1 0.000000382 -0.000001615 -0.000001344 46 1 -0.000000143 0.000002857 -0.000000579 47 1 0.000000062 0.000000359 -0.000000743 48 1 -0.000000370 0.000004869 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006210 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000058 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 1.59D-11 DEPred=-5.75D-12 R=-2.77D+00 Trust test=-2.77D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-4.60359563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 -0.00000 -0.00000 3.13793 D5 -2.88953 0.00000 0.00000 -0.00001 -0.00001 -2.88953 D6 -0.81256 -0.00000 0.00000 -0.00001 -0.00001 -0.81257 D7 1.30988 0.00000 0.00000 -0.00001 -0.00001 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01145 0.00000 0.00000 0.00001 0.00001 -1.01143 D11 1.06432 0.00000 0.00000 0.00001 0.00001 1.06433 D12 3.13146 0.00000 0.00000 0.00001 0.00001 3.13147 D13 1.97095 0.00000 0.00000 0.00002 0.00002 1.97097 D14 -2.23647 0.00000 0.00000 0.00002 0.00002 -2.23645 D15 -0.16933 0.00000 0.00000 0.00002 0.00002 -0.16931 D16 -0.02084 -0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 -0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92528 0.00000 0.00000 0.00001 0.00001 -0.92526 D31 1.22950 0.00000 0.00000 0.00002 0.00002 1.22952 D32 -3.00428 0.00000 0.00000 0.00001 0.00001 -3.00427 D33 -2.98643 0.00000 0.00000 0.00001 0.00001 -2.98642 D34 -0.83165 0.00000 0.00000 0.00002 0.00002 -0.83164 D35 1.21775 0.00000 0.00000 0.00001 0.00001 1.21777 D36 1.16958 0.00000 0.00000 0.00001 0.00001 1.16960 D37 -2.95882 0.00000 0.00000 0.00002 0.00002 -2.95881 D38 -0.90942 0.00000 0.00000 0.00001 0.00001 -0.90940 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00001 0.00001 -3.04000 D49 0.10127 0.00000 0.00000 0.00001 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00001 0.00001 1.18378 D51 -1.95813 0.00000 0.00000 0.00001 0.00001 -1.95812 D52 -0.93771 0.00000 0.00000 0.00001 0.00001 -0.93770 D53 2.20357 0.00000 0.00000 0.00001 0.00001 2.20358 D54 1.12644 -0.00000 0.00000 0.00001 0.00001 1.12645 D55 -0.97295 -0.00000 0.00000 0.00001 0.00001 -0.97295 D56 -3.06702 -0.00000 0.00000 0.00001 0.00001 -3.06701 D57 -1.04233 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04741 D60 -3.11335 0.00000 0.00000 0.00001 0.00001 -3.11334 D61 1.07044 0.00000 0.00000 0.00001 0.00001 1.07045 D62 -1.02362 0.00000 0.00000 0.00001 0.00001 -1.02361 D63 1.84480 0.00000 0.00000 0.00003 0.00003 1.84482 D64 -1.29076 0.00000 0.00000 0.00003 0.00003 -1.29073 D65 -2.27495 0.00000 0.00000 0.00003 0.00003 -2.27492 D66 0.87268 0.00000 0.00000 0.00003 0.00003 0.87271 D67 -0.18641 0.00000 0.00000 0.00003 0.00003 -0.18638 D68 2.96122 0.00000 0.00000 0.00003 0.00003 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07007 -0.00000 0.00000 -0.00000 -0.00000 -3.07007 D90 0.07122 0.00000 0.00000 -0.00000 -0.00000 0.07122 D91 0.07351 0.00000 0.00000 -0.00000 -0.00000 0.07351 D92 -3.06838 0.00000 0.00000 0.00000 0.00000 -3.06838 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 -0.00000 0.00000 0.00000 0.00000 -3.13391 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.719997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746705 -1.564451 2.599766 2 9 0 -3.557538 -0.955196 1.729969 3 9 0 -6.923262 -0.957172 -1.512629 4 8 0 -0.782800 0.323013 -1.210295 5 7 0 -2.190467 1.985939 0.815539 6 7 0 1.565187 -1.041344 0.233700 7 7 0 -1.982640 2.729244 -0.292323 8 7 0 -3.806278 3.454641 0.811014 9 7 0 8.667006 0.761050 -1.745539 10 6 0 -1.503978 -0.181574 -0.113338 11 6 0 -0.863021 -1.542987 0.272739 12 6 0 -1.380911 0.814000 1.059670 13 6 0 -2.968600 -0.394083 -0.487068 14 6 0 -0.774505 -2.470715 -0.935654 15 6 0 0.493434 -1.360974 0.887036 16 6 0 -3.929607 -0.773102 0.443010 17 6 0 -3.407215 -0.213342 -1.795955 18 6 0 2.658346 -0.932587 1.061955 19 6 0 -5.260549 -0.969031 0.133881 20 6 0 -4.733959 -0.399444 -2.159447 21 6 0 -3.286258 2.421629 1.449556 22 6 0 2.399017 -1.179775 2.382806 23 6 0 -5.637150 -0.774496 -1.182849 24 6 0 3.955749 -0.572924 0.480570 25 6 0 -2.976678 3.597027 -0.247141 26 6 0 5.120951 -0.528676 1.253764 27 6 0 4.036990 -0.265481 -0.881524 28 6 0 6.333013 -0.185257 0.687648 29 6 0 5.244355 0.078559 -1.459337 30 6 0 6.401074 0.120851 -0.675762 31 6 0 7.651089 0.474204 -1.265722 32 1 0 -1.516355 -1.984678 1.025783 33 1 0 -0.338579 1.115777 1.145167 34 1 0 -1.705189 0.377033 1.998912 35 1 0 -0.101485 -2.047685 -1.677033 36 1 0 -1.756172 -2.607083 -1.386175 37 1 0 -0.393838 -3.444391 -0.632715 38 1 0 -1.026786 1.259136 -1.300737 39 1 0 -2.679463 0.074522 -2.539659 40 1 0 -5.971758 -1.258705 0.891683 41 1 0 -5.066933 -0.258359 -3.176670 42 1 0 -3.653688 1.967990 2.354753 43 1 0 3.073727 -1.158508 3.221076 44 1 0 -3.098687 4.356358 -1.001190 45 1 0 5.086018 -0.768774 2.306801 46 1 0 3.137245 -0.299780 -1.477171 47 1 0 7.227824 -0.154737 1.292012 48 1 0 5.298217 0.315156 -2.512092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433311 0.000000 3 F 8.724046 4.673601 0.000000 4 O 4.518680 4.240064 6.279773 0.000000 5 N 4.941226 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337467 8.666632 3.075652 4.858798 7 N 5.852292 4.488326 6.283992 2.841169 1.350205 8 N 7.008607 4.511431 5.880392 4.799397 2.183564 9 N 9.328494 12.824356 15.686395 9.475082 11.222486 10 C 3.786668 2.865900 5.650505 1.406421 2.456051 11 C 2.829617 3.119205 6.344859 2.384906 3.809208 12 C 3.543398 2.883931 6.361716 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411433 2.822549 14 C 3.954060 4.140968 6.358532 2.807207 4.993335 15 C 1.743271 4.157592 7.805692 2.977143 4.290718 16 C 5.210155 1.351983 3.580555 3.719849 3.282635 17 C 6.197008 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251717 9.921507 4.310584 5.664760 19 C 6.520906 2.334081 2.340032 4.850404 4.315310 20 C 7.351532 4.101266 2.349995 4.127287 4.583661 21 C 5.785897 3.399289 5.780885 4.212635 1.338865 22 C 1.710317 5.996431 10.105882 5.029185 5.791497 23 C 7.462293 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626048 11.066769 5.110340 6.666030 25 C 6.972038 4.996909 6.157736 4.057085 2.083992 26 C 4.692396 8.702003 12.365258 6.453776 7.744169 27 C 4.963132 8.060549 11.000175 4.866702 6.835944 28 C 6.063432 9.975081 13.459788 7.382094 8.796599 29 C 6.277313 9.418792 12.211735 6.037249 8.005607 30 C 6.748423 10.301425 13.394043 7.206569 8.917236 31 C 8.171208 11.689768 14.646553 8.435426 10.172179 32 H 2.788450 2.392100 6.060853 3.295995 4.032918 33 H 3.236869 3.872030 7.397232 2.524680 2.072516 34 H 3.184678 2.297468 6.429565 3.339570 2.055345 35 H 4.386793 4.974485 6.910346 2.510427 5.181398 36 H 4.820705 3.960304 5.425589 3.092547 5.111947 37 H 3.909469 4.667694 7.042292 3.831216 5.900321 38 H 5.131456 4.526936 6.302804 0.971615 2.522106 39 H 6.390505 4.478958 4.486537 2.329440 3.892298 40 H 6.938932 2.573578 2.603267 5.817683 4.983139 41 H 8.298884 5.180634 2.589078 4.749571 5.408203 42 H 5.648152 2.990755 5.848362 4.863899 2.123798 43 H 2.442509 6.799883 11.062924 6.058445 6.586797 44 H 7.925270 5.990190 6.566776 4.655634 3.121579 45 H 4.421377 8.664788 12.603426 6.928563 7.922093 46 H 4.892392 7.452210 10.082025 3.978171 6.234224 47 H 6.760356 10.823889 14.448638 8.405943 9.670249 48 H 7.097906 9.901175 12.328110 6.218803 8.363315 6 7 8 9 10 6 N 0.000000 7 N 5.203952 0.000000 8 N 7.028500 2.251491 0.000000 9 N 7.589587 10.927057 13.014384 0.000000 10 C 3.206152 2.955336 4.401940 10.344154 0.000000 11 C 2.479791 4.452505 5.824843 10.010167 1.553489 12 C 3.578271 2.420356 3.594054 10.432288 1.543457 13 C 4.636128 3.281039 4.147217 11.760332 1.526419 14 C 2.980713 5.377085 6.881304 10.012110 2.539391 15 C 1.295247 4.924603 6.456272 8.845377 2.526141 16 C 5.505318 4.074043 4.245522 12.877034 2.557949 17 C 5.434140 3.598492 4.517704 12.113579 2.540576 18 C 1.375802 6.064802 7.816784 6.845029 4.389792 19 C 6.826849 4.960200 4.705560 14.159879 3.846171 20 C 6.768932 4.565589 4.953606 13.457486 3.829727 21 C 6.083338 2.197314 1.321087 12.483856 3.520770 22 C 2.309349 6.452570 7.902786 7.752271 4.739252 23 C 7.345167 5.140494 5.021273 14.397340 4.310282 24 C 2.448499 6.838577 8.750973 5.378753 5.505860 25 C 6.509550 1.320303 1.352110 12.077389 4.057656 26 C 3.734543 7.966519 9.785614 4.820136 6.773413 27 C 2.820549 6.749183 8.844255 4.820512 5.594593 28 C 4.865297 8.865931 10.773546 3.501916 7.877818 29 C 4.202003 7.785724 9.923023 3.501749 6.886173 30 C 5.056048 8.788480 10.840419 2.586257 7.930802 31 C 6.448516 9.941903 12.019447 1.159565 9.250583 32 H 3.318611 4.916898 5.905597 10.905049 2.132823 33 H 3.017992 2.715251 4.196055 9.464807 2.150606 34 H 3.977830 3.295395 3.911182 11.034075 2.194111 35 H 2.727897 5.317445 7.084594 9.207612 2.809716 36 H 4.013347 5.451989 6.765728 10.959749 2.750784 37 H 3.219175 6.383880 7.831076 10.051020 3.485418 38 H 3.790123 2.022813 4.123750 9.716766 1.926985 39 H 5.191699 3.547342 4.891005 11.394924 2.708208 40 H 7.568734 5.763565 5.187625 15.010921 4.704396 41 H 7.498581 5.172823 5.592607 13.845881 4.699421 42 H 6.386831 3.221634 2.148615 13.041034 3.915782 43 H 3.348707 7.281857 8.626935 7.722482 5.747008 44 H 7.239604 2.096557 2.144263 12.325251 4.891237 45 H 4.094911 8.304066 9.957286 5.620079 7.044851 46 H 2.438927 6.065647 8.218514 5.636988 4.838901 47 H 5.828512 9.780598 11.619396 3.483766 8.844212 48 H 4.828558 7.985366 10.187798 3.483556 7.229842 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054126 0.000000 15 C 1.500154 2.876366 3.848210 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838915 4.483976 17 C 3.538414 3.649101 1.392205 3.573096 4.871403 18 C 3.659983 4.400701 5.861057 4.259195 2.213810 19 C 4.436999 4.368968 2.443189 4.850108 5.816286 20 C 4.712471 4.803967 2.431742 4.633045 6.126274 21 C 4.793241 2.523257 3.432150 5.994427 5.376856 22 C 3.901948 4.473665 6.137166 4.769690 2.429281 23 C 5.049914 5.066339 2.783879 5.155927 6.497111 24 C 4.919833 5.544263 6.993920 5.289859 3.574053 25 C 5.581897 3.464025 3.998324 6.491619 6.157094 26 C 6.148102 6.641886 8.275835 6.581905 4.716049 27 C 5.193693 5.855524 7.017865 5.293059 4.109099 28 C 7.334745 7.787267 9.377824 7.640369 5.960096 29 C 6.552063 7.126038 8.283799 6.557417 5.490807 30 C 7.512328 8.003216 9.385710 7.633655 6.287952 31 C 8.884030 9.332735 10.683540 8.931525 7.696380 32 H 1.090418 2.802159 2.632057 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169266 2.625485 34 H 2.715769 1.085482 2.893255 4.193748 3.015109 35 H 2.153199 4.161216 3.517210 1.086993 2.720285 36 H 2.163796 4.222178 2.678758 1.088685 3.432347 37 H 2.157618 4.687470 3.994369 1.088450 2.727182 38 H 3.217847 2.427977 2.676907 3.756158 3.736629 39 H 3.718250 3.897209 2.125164 3.560889 4.885710 40 H 5.153941 5.039862 3.415770 5.640884 6.466003 41 H 5.587626 5.716931 3.413998 5.323684 6.974751 42 H 4.944650 2.859099 3.758282 6.230456 5.516776 43 H 4.933407 5.329753 7.130526 5.814567 3.485204 44 H 6.436099 4.443670 4.779952 7.212146 7.011178 45 H 6.334657 6.773602 8.533638 6.910561 4.843373 46 H 4.539810 5.299981 6.186319 4.506439 3.702073 47 H 8.272117 8.666184 10.353235 8.623429 6.853540 48 H 7.012049 7.590591 8.540727 6.864706 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618886 6.743589 0.000000 19 C 1.380346 2.780320 7.973176 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410768 4.182230 6.836616 4.138285 4.804081 22 C 6.631717 7.218613 1.368576 7.985676 8.492369 23 C 2.357780 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715252 1.466499 9.231318 9.083546 25 C 4.525750 4.135590 7.347424 5.119583 4.766208 26 C 9.090086 9.062551 2.502870 10.451009 10.430051 27 C 8.091893 7.500340 2.474430 9.379246 8.864569 28 C 10.282352 10.051921 3.768526 11.633212 11.429335 29 C 9.407753 8.663035 3.750569 10.676553 10.014260 30 C 10.429466 9.877704 4.258803 11.740392 11.245487 31 C 11.772343 11.092338 5.685475 13.067219 12.447949 32 H 2.762485 3.830821 4.305384 3.980705 4.797044 33 H 4.117811 4.453458 3.631017 5.440120 5.704011 34 H 2.948165 4.200768 4.651175 4.234479 5.202722 35 H 4.557813 3.782434 4.045018 5.573046 4.940571 36 H 3.381305 2.936641 5.318387 4.156253 3.786665 37 H 4.560112 4.568724 4.300801 5.513614 5.517178 38 H 3.949305 2.842512 4.895525 4.994757 4.151073 39 H 3.343298 1.079623 6.517522 3.859899 2.142466 40 H 2.146509 3.859153 8.637942 1.078886 3.402920 41 H 3.828910 2.159413 8.837447 3.391502 1.079592 42 H 3.353279 4.695460 7.065865 4.017508 5.210541 43 H 7.544062 8.250246 2.210291 8.889704 9.512422 44 H 5.393283 4.648548 8.085353 5.858481 5.160749 45 H 9.206260 9.448605 2.733143 10.574173 10.794246 46 H 7.338360 6.552790 2.660254 8.577082 7.901348 47 H 11.206758 11.074432 4.640917 12.568365 12.452177 48 H 9.750367 8.750812 4.615148 10.960741 10.063776 21 22 23 24 25 21 C 0.000000 22 C 6.794367 0.000000 23 C 4.761456 8.801030 0.000000 24 C 7.896388 2.531834 9.738137 0.000000 25 C 2.087147 7.657190 5.202295 8.122598 0.000000 26 C 8.912002 3.017878 11.033324 1.399100 9.211174 27 C 8.141526 3.764936 9.692207 1.398722 8.031995 28 C 9.995335 4.397607 12.129747 2.417551 10.092069 29 C 9.312518 4.943826 10.918393 2.418300 9.024102 30 C 10.181107 5.202204 12.082120 2.792497 10.010482 31 C 11.436379 6.605427 13.347038 4.219189 11.123802 32 H 4.767356 4.221317 4.829446 5.677520 5.908326 33 H 3.238319 3.780971 6.088320 4.662044 3.880037 34 H 2.642336 4.406307 5.187479 5.937508 4.126717 35 H 6.316099 4.846450 5.701650 4.826109 6.494160 36 H 5.972476 5.788611 4.296709 6.344177 6.424797 37 H 6.863827 4.692749 5.909594 5.329506 7.510080 38 H 3.744424 5.590430 5.040338 5.599568 3.221471 39 H 4.668077 7.182958 3.362986 7.318949 4.213315 40 H 4.589989 8.502915 2.156410 9.959654 5.817694 41 H 5.635167 9.353994 2.137022 9.740798 5.274023 42 H 1.077115 6.822349 4.895915 8.238466 3.143558 43 H 7.510331 1.076282 9.768388 2.937898 8.441034 44 H 3.128021 8.504408 5.727343 8.732611 1.077061 45 H 9.000475 2.719315 11.276703 2.156614 9.517874 46 H 7.565261 4.027257 8.792155 2.139464 7.353784 47 H 10.826282 5.055483 13.115510 3.397027 10.980737 48 H 9.686335 5.882193 11.069620 3.398078 9.185563 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798952 6.118260 8.060076 7.492661 8.367448 33 H 5.702849 5.016070 6.812647 6.247273 7.051850 34 H 6.926163 6.456187 8.163840 7.768187 8.539965 35 H 6.178252 4.575594 7.103740 5.757283 6.927363 36 H 7.654010 6.268851 8.694877 7.498360 8.630583 37 H 6.517139 5.458902 7.590510 6.699530 7.673567 38 H 6.893215 5.304906 7.759291 6.383269 7.540516 39 H 8.694847 6.926453 9.576415 7.997125 9.269973 40 H 11.122601 10.213021 12.353191 11.537624 12.547790 41 H 11.112821 9.388779 12.037320 10.458748 11.743659 42 H 9.189113 8.637616 10.351323 9.863691 10.662747 43 H 2.908286 4.307749 4.241275 5.305490 5.281415 44 H 9.823992 8.502564 10.603556 9.387002 10.406290 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764176 0.000000 33 H 8.370114 3.318770 0.000000 34 H 9.909956 2.561312 1.772637 0.000000 35 H 8.162813 3.051400 4.246001 4.686545 0.000000 36 H 9.899767 2.502487 4.719846 4.512911 1.770738 37 H 8.970894 2.478189 4.894798 4.821658 1.768292 38 H 8.713373 4.021779 2.544922 3.482243 3.454396 39 H 10.416476 4.278493 4.487972 4.651811 3.448747 40 H 13.901056 4.516153 6.118425 4.701618 6.456075 41 H 12.881633 5.766055 6.551630 6.204167 5.486918 42 H 11.963997 4.685930 3.630331 2.540553 6.708136 43 H 6.614329 5.154680 4.596260 5.166199 5.904582 44 H 11.432357 6.842597 4.767222 5.174695 7.102940 45 H 4.570285 6.834528 5.858941 6.894068 6.664589 46 H 4.584599 5.546139 4.578408 5.999200 3.685715 47 H 2.667719 8.937574 7.673736 8.976704 8.131252 48 H 2.667347 8.015247 6.766832 8.330707 5.952909 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935346 4.792707 0.000000 39 H 3.061699 4.609042 2.381088 0.000000 40 H 4.977743 6.181764 5.966488 4.938706 0.000000 41 H 4.436611 6.201638 4.705816 2.493312 4.286128 42 H 6.206964 6.988952 4.556939 5.337566 4.233862 43 H 6.830304 5.665773 6.565517 8.234418 9.341142 44 H 7.102117 8.264603 3.738353 4.569109 6.585321 45 H 7.989557 6.769676 7.381946 9.192498 11.158720 46 H 5.410865 4.803149 4.449776 5.924785 9.460706 47 H 9.690143 8.521510 8.766982 10.624905 13.251716 48 H 7.718262 7.075715 6.508775 7.981356 11.877503 41 42 43 44 45 41 H 0.000000 42 H 6.127850 0.000000 43 H 10.392871 7.468843 0.000000 44 H 5.468302 4.156283 9.291930 0.000000 45 H 11.550385 9.158310 2.244350 10.207800 0.000000 46 H 8.378458 8.120541 4.776502 7.796988 4.282069 47 H 13.082084 11.137445 4.688855 11.499808 2.448299 48 H 10.402256 10.322531 6.323705 9.440452 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900745 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065694124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667532185 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000001 0.000002 0.000003 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1296 812. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000660 -0.000003296 -0.000001939 2 9 0.000000438 -0.000003359 -0.000000817 3 9 0.000000101 0.000000006 -0.000000543 4 8 -0.000000229 0.000001337 0.000000611 5 7 -0.000000631 -0.000001683 0.000003008 6 7 0.000000215 0.000000032 -0.000001383 7 7 -0.000000725 -0.000000109 0.000004000 8 7 -0.000001038 -0.000002271 0.000005174 9 7 -0.000000361 0.000004821 0.000000353 10 6 -0.000000034 -0.000000238 0.000000059 11 6 0.000000503 -0.000000744 -0.000001823 12 6 -0.000000168 -0.000001857 0.000001292 13 6 0.000000069 -0.000000243 -0.000000108 14 6 0.000000588 0.000001089 -0.000003088 15 6 0.000000431 -0.000000924 -0.000001766 16 6 0.000000265 -0.000001676 -0.000000625 17 6 -0.000000117 0.000001416 0.000000142 18 6 0.000000475 -0.000000621 -0.000001370 19 6 0.000000233 -0.000001723 -0.000000693 20 6 -0.000000071 0.000001522 -0.000000001 21 6 -0.000000637 -0.000002842 0.000003538 22 6 0.000000447 -0.000002427 -0.000001707 23 6 0.000000074 -0.000000088 -0.000000312 24 6 0.000000168 0.000000471 -0.000001029 25 6 -0.000001040 -0.000000630 0.000005178 26 6 0.000000159 -0.000000179 -0.000001030 27 6 -0.000000038 0.000002322 -0.000000563 28 6 0.000000112 0.000000894 -0.000000664 29 6 -0.000000235 0.000003463 -0.000000222 30 6 -0.000000085 0.000002752 -0.000000321 31 6 -0.000000315 0.000003893 0.000000096 32 1 0.000000650 -0.000001824 -0.000002407 33 1 -0.000000222 -0.000001646 0.000001653 34 1 0.000000039 -0.000003114 0.000000749 35 1 0.000000396 0.000002182 -0.000002566 36 1 0.000000592 0.000001329 -0.000003192 37 1 0.000000907 0.000000723 -0.000004418 38 1 -0.000000512 0.000001459 0.000001907 39 1 -0.000000271 0.000002616 0.000000470 40 1 0.000000426 -0.000002925 -0.000001014 41 1 -0.000000247 0.000002765 0.000000224 42 1 -0.000000374 -0.000004164 0.000003050 43 1 0.000000625 -0.000003421 -0.000001644 44 1 -0.000001384 0.000000432 0.000006224 45 1 0.000000392 -0.000001619 -0.000001331 46 1 -0.000000029 0.000002881 -0.000000519 47 1 0.000000141 0.000000352 -0.000000704 48 1 -0.000000345 0.000004866 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006224 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000035 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -2.32D-11 DEPred=-1.72D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-2.45521102D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 0.00001 0.00001 -2.88953 D6 -0.81257 0.00000 0.00000 0.00001 0.00001 -0.81257 D7 1.30987 0.00000 0.00000 0.00001 0.00001 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01143 -0.00000 0.00000 -0.00001 -0.00001 -1.01145 D11 1.06433 -0.00000 0.00000 -0.00001 -0.00001 1.06432 D12 3.13147 -0.00000 0.00000 -0.00001 -0.00001 3.13146 D13 1.97097 -0.00000 0.00000 -0.00002 -0.00002 1.97095 D14 -2.23645 -0.00000 0.00000 -0.00002 -0.00002 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00002 -0.00002 -0.16933 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00463 0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92526 -0.00000 0.00000 -0.00001 -0.00001 -0.92527 D31 1.22952 -0.00000 0.00000 -0.00001 -0.00001 1.22950 D32 -3.00427 0.00000 0.00000 -0.00001 -0.00001 -3.00428 D33 -2.98642 -0.00000 0.00000 -0.00001 -0.00001 -2.98643 D34 -0.83164 -0.00000 0.00000 -0.00001 -0.00001 -0.83165 D35 1.21777 -0.00000 0.00000 -0.00001 -0.00001 1.21776 D36 1.16960 -0.00000 0.00000 -0.00001 -0.00001 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00001 -0.00001 -2.95882 D38 -0.90940 0.00000 0.00000 -0.00001 -0.00001 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00001 -0.00001 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00001 -0.00001 0.10127 D50 1.18378 -0.00000 0.00000 -0.00001 -0.00001 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00001 -0.00001 -1.95813 D52 -0.93770 -0.00000 0.00000 -0.00001 -0.00001 -0.93771 D53 2.20358 -0.00000 0.00000 -0.00001 -0.00001 2.20357 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04741 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 -0.00000 0.00000 -0.00002 -0.00002 1.84481 D64 -1.29073 -0.00000 0.00000 -0.00002 -0.00002 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00002 -0.00002 -2.27494 D66 0.87271 -0.00000 0.00000 -0.00002 -0.00002 0.87268 D67 -0.18638 -0.00000 0.00000 -0.00002 -0.00002 -0.18640 D68 2.96125 -0.00000 0.00000 -0.00002 -0.00002 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07007 0.00000 0.00000 0.00001 0.00001 -3.07006 D90 0.07122 0.00000 0.00000 0.00001 0.00001 0.07123 D91 0.07351 0.00000 0.00000 0.00001 0.00001 0.07352 D92 -3.06838 -0.00000 0.00000 0.00001 0.00001 -3.06837 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-9.896560D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746711 -1.564404 2.599779 2 9 0 -3.557546 -0.955220 1.729961 3 9 0 -6.923247 -0.957194 -1.512662 4 8 0 -0.782797 0.323037 -1.210272 5 7 0 -2.190495 1.985942 0.815557 6 7 0 1.565194 -1.041336 0.233704 7 7 0 -1.982653 2.729261 -0.292293 8 7 0 -3.806327 3.454621 0.811010 9 7 0 8.667022 0.760987 -1.745567 10 6 0 -1.503980 -0.181560 -0.113323 11 6 0 -0.863015 -1.542971 0.272750 12 6 0 -1.380931 0.814009 1.059691 13 6 0 -2.968598 -0.394079 -0.487067 14 6 0 -0.774496 -2.470696 -0.935645 15 6 0 0.493440 -1.360951 0.887045 16 6 0 -3.929607 -0.773117 0.443000 17 6 0 -3.407205 -0.213327 -1.795955 18 6 0 2.658354 -0.932571 1.061957 19 6 0 -5.260545 -0.969055 0.133860 20 6 0 -4.733945 -0.399437 -2.159457 21 6 0 -3.286306 2.421610 1.449553 22 6 0 2.399025 -1.179737 2.382812 23 6 0 -5.637139 -0.774509 -1.182870 24 6 0 3.955758 -0.572923 0.480566 25 6 0 -2.976705 3.597029 -0.247126 26 6 0 5.120963 -0.528681 1.253755 27 6 0 4.036998 -0.265490 -0.881531 28 6 0 6.333027 -0.185278 0.687634 29 6 0 5.244365 0.078533 -1.459350 30 6 0 6.401086 0.120819 -0.675779 31 6 0 7.651104 0.474155 -1.265746 32 1 0 -1.516346 -1.984668 1.025794 33 1 0 -0.338604 1.115794 1.145200 34 1 0 -1.705216 0.377035 1.998926 35 1 0 -0.101482 -2.047659 -1.677026 36 1 0 -1.756163 -2.607071 -1.386162 37 1 0 -0.393819 -3.444369 -0.632709 38 1 0 -1.026785 1.259161 -1.300708 39 1 0 -2.679450 0.074553 -2.539651 40 1 0 -5.971757 -1.258745 0.891654 41 1 0 -5.066914 -0.258344 -3.176681 42 1 0 -3.653750 1.967957 2.354738 43 1 0 3.073736 -1.158460 3.221081 44 1 0 -3.098708 4.356365 -1.001170 45 1 0 5.086031 -0.768773 2.306794 46 1 0 3.137251 -0.299784 -1.477175 47 1 0 7.227840 -0.154763 1.291995 48 1 0 5.298226 0.315122 -2.512106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433319 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518663 4.240064 6.279774 0.000000 5 N 4.941213 3.369777 6.039999 2.975037 0.000000 6 N 2.557699 5.337477 8.666631 3.075653 4.858823 7 N 5.852271 4.488340 6.284005 2.841171 1.350205 8 N 7.008600 4.511436 5.880369 4.799389 2.183564 9 N 9.328494 12.824380 15.686391 9.475094 11.222546 10 C 3.786660 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119200 6.344859 2.384906 3.809209 12 C 3.543386 2.883935 6.361715 2.398239 1.445137 13 C 4.970090 2.361557 4.124099 2.411432 2.822547 14 C 3.954068 4.140953 6.358520 2.807211 4.993334 15 C 1.743272 4.157597 7.805694 2.977136 4.290724 16 C 5.210161 1.351983 3.580555 3.719849 3.282638 17 C 6.197008 3.606257 3.605016 2.741939 3.624522 18 C 2.533474 6.251732 9.921509 4.310579 5.664783 19 C 6.520914 2.334081 2.340032 4.850404 4.315313 20 C 7.351535 4.101266 2.349995 4.127287 4.583654 21 C 5.785893 3.399291 5.780862 4.212628 1.338865 22 C 1.710317 5.996445 10.105888 5.029172 5.791503 23 C 7.462300 3.583567 1.340227 4.976946 4.846974 24 C 3.971408 7.626066 11.066769 5.110341 6.666066 25 C 6.972022 4.996920 6.157736 4.057081 2.083992 26 C 4.692396 8.702024 12.365260 6.453777 7.744208 27 C 4.963133 8.060565 11.000170 4.866709 6.835988 28 C 6.063432 9.975103 13.459790 7.382098 8.796646 29 C 6.277313 9.418810 12.211729 6.037259 8.005657 30 C 6.748423 10.301446 13.394041 7.206577 8.917288 31 C 8.171208 11.689790 14.646550 8.435437 10.172236 32 H 2.788455 2.392094 6.060861 3.295996 4.032917 33 H 3.236846 3.872032 7.397231 2.524682 2.072516 34 H 3.184675 2.297470 6.429561 3.339570 2.055345 35 H 4.386802 4.974470 6.910326 2.510428 5.181397 36 H 4.820712 3.960280 5.425574 3.092558 5.111945 37 H 3.909483 4.667680 7.042285 3.831218 5.900321 38 H 5.131434 4.526940 6.302810 0.971615 2.522104 39 H 6.390501 4.478958 4.486537 2.329439 3.892288 40 H 6.938943 2.573578 2.603267 5.817683 4.983144 41 H 8.298887 5.180633 2.589078 4.749571 5.408194 42 H 5.648157 2.990747 5.848325 4.863890 2.123798 43 H 2.442509 6.799900 11.062933 6.058429 6.586800 44 H 7.925250 5.990204 6.566782 4.655631 3.121579 45 H 4.421376 8.664809 12.603432 6.928560 7.922126 46 H 4.892392 7.452223 10.082017 3.978181 6.234264 47 H 6.760356 10.823913 14.448641 8.405946 9.670297 48 H 7.097907 9.901192 12.328101 6.218816 8.363368 6 7 8 9 10 6 N 0.000000 7 N 5.203969 0.000000 8 N 7.028524 2.251491 0.000000 9 N 7.589588 10.927108 13.014461 0.000000 10 C 3.206161 2.955341 4.401932 10.344172 0.000000 11 C 2.479790 4.452509 5.824838 10.010166 1.553489 12 C 3.578297 2.420356 3.594053 10.432337 1.543457 13 C 4.636132 3.281048 4.147202 11.760342 1.526419 14 C 2.980704 5.377090 6.881292 10.012093 2.539390 15 C 1.295247 4.924603 6.456277 8.845378 2.526141 16 C 5.505323 4.074056 4.245515 12.877048 2.557949 17 C 5.434139 3.598496 4.517677 12.113579 2.540576 18 C 1.375802 6.064813 7.816811 6.845029 4.389797 19 C 6.826852 4.960214 4.705549 14.159887 3.846171 20 C 6.768930 4.565595 4.953576 13.457481 3.829727 21 C 6.083366 2.197314 1.321087 12.483930 3.520762 22 C 2.309349 6.452562 7.902799 7.752271 4.739250 23 C 7.345167 5.140506 5.021251 14.397340 4.310281 24 C 2.448499 6.838601 8.751016 5.378753 5.505870 25 C 6.509568 1.320303 1.352110 12.077452 4.057654 26 C 3.734543 7.966543 9.785664 4.820136 6.773423 27 C 2.820550 6.749218 8.844302 4.820512 5.594607 28 C 4.865297 8.865964 10.773606 3.501916 7.877831 29 C 4.202004 7.785767 9.923080 3.501749 6.886188 30 C 5.056048 8.788522 10.840483 2.586257 7.930817 31 C 6.448516 9.941951 12.019518 1.159565 9.250600 32 H 3.318609 4.916902 5.905591 10.905047 2.132824 33 H 3.018026 2.715246 4.196058 9.464867 2.150607 34 H 3.977859 3.295395 3.911183 11.034127 2.194111 35 H 2.727890 5.317448 7.084580 9.207598 2.809713 36 H 4.013341 5.451999 6.765711 10.959734 2.750785 37 H 3.219157 6.383884 7.831066 10.050986 3.485418 38 H 3.790127 2.022815 4.123742 9.716788 1.926986 39 H 5.191696 3.547339 4.890975 11.394920 2.708208 40 H 7.568738 5.763582 5.187621 15.010933 4.704396 41 H 7.498577 5.172827 5.592572 13.845870 4.699421 42 H 6.386862 3.221634 2.148615 13.041115 3.915771 43 H 3.348707 7.281843 8.626947 7.722482 5.747005 44 H 7.239619 2.096557 2.144263 12.325310 4.891237 45 H 4.094910 8.304083 9.957332 5.620079 7.044858 46 H 2.438929 6.065681 8.218554 5.636988 4.838915 47 H 5.828512 9.780631 11.619460 3.483766 8.844225 48 H 4.828559 7.985414 10.187858 3.483556 7.229859 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054119 0.000000 15 C 1.500154 2.876374 3.848211 2.482216 0.000000 16 C 3.166330 3.065130 1.390048 3.838901 4.483979 17 C 3.538417 3.649098 1.392205 3.573095 4.871403 18 C 3.659983 4.400724 5.861060 4.259190 2.213810 19 C 4.436997 4.368968 2.443189 4.850093 5.816289 20 C 4.712473 4.803963 2.431742 4.633041 6.126275 21 C 4.793236 2.523257 3.432133 5.994415 5.376864 22 C 3.901948 4.473672 6.137168 4.769692 2.429281 23 C 5.049914 5.066337 2.783879 5.155916 6.497112 24 C 4.919833 5.544296 6.993926 5.289848 3.574054 25 C 5.581896 3.464024 3.998322 6.491615 6.157095 26 C 6.148101 6.641920 8.275842 6.581894 4.716049 27 C 5.193693 5.855563 7.017871 5.293046 4.109100 28 C 7.334744 7.787307 9.377832 7.640356 5.960096 29 C 6.552063 7.126081 8.283806 6.557402 5.490808 30 C 7.512328 8.003260 9.385718 7.633640 6.287952 31 C 8.884030 9.332782 10.683549 8.931508 7.696380 32 H 1.090418 2.802155 2.632063 2.152628 2.108913 33 H 2.846965 1.088501 3.443963 4.169272 2.625492 34 H 2.715771 1.085482 2.893253 4.193748 3.015122 35 H 2.153199 4.161220 3.517197 1.086993 2.720287 36 H 2.163796 4.222177 2.678750 1.088685 3.432347 37 H 2.157618 4.687471 3.994366 1.088450 2.727180 38 H 3.217847 2.427975 2.676911 3.756162 3.736621 39 H 3.718255 3.897205 2.125164 3.560896 4.885709 40 H 5.153938 5.039863 3.415770 5.640866 6.466007 41 H 5.587630 5.716927 3.413997 5.323683 6.974751 42 H 4.944643 2.859099 3.758259 6.230439 5.516787 43 H 4.933407 5.329756 7.130528 5.814570 3.485204 44 H 6.436099 4.443669 4.779953 7.212144 7.011176 45 H 6.334656 6.773630 8.533645 6.910552 4.843372 46 H 4.539811 5.300019 6.186323 4.506426 3.702074 47 H 8.272116 8.666223 10.353244 8.623416 6.853540 48 H 7.012049 7.590637 8.540733 6.864690 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618894 6.743588 0.000000 19 C 1.380346 2.780320 7.973183 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410757 4.182203 6.836647 4.138270 4.804052 22 C 6.631726 7.218611 1.368576 7.985686 8.492369 23 C 2.357779 2.379790 8.595315 1.383275 1.382085 24 C 7.887995 7.715250 1.466499 9.231326 9.083544 25 C 4.525756 4.135579 7.347439 5.119590 4.766198 26 C 9.090098 9.062551 2.502870 10.451019 10.430050 27 C 8.091901 7.500337 2.474430 9.379250 8.864563 28 C 10.282366 10.051921 3.768526 11.633223 11.429333 29 C 9.407763 8.663033 3.750569 10.676558 10.014253 30 C 10.429478 9.877704 4.258803 11.740400 11.245483 31 C 11.772356 11.092337 5.685475 13.067227 12.447944 32 H 2.762487 3.830830 4.305384 3.980709 4.797054 33 H 4.117812 4.453456 3.631044 5.440121 5.704008 34 H 2.948164 4.200764 4.651206 4.234477 5.202717 35 H 4.557796 3.782423 4.045015 5.573026 4.940555 36 H 3.381284 2.936645 5.318383 4.156231 3.786663 37 H 4.560102 4.568727 4.300789 5.513603 5.517179 38 H 3.949310 2.842515 4.895521 4.994763 4.151076 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637951 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353256 4.695427 7.065904 4.017479 5.210503 43 H 7.544072 8.250244 2.210291 8.889715 9.512423 44 H 5.393293 4.648542 8.085363 5.858493 5.160745 45 H 9.206274 9.448605 2.733142 10.574185 10.794246 46 H 7.338365 6.552786 2.660254 8.577082 7.901340 47 H 11.206773 11.074432 4.640916 12.568377 12.452176 48 H 9.750375 8.750809 4.615148 10.960743 10.063767 21 22 23 24 25 21 C 0.000000 22 C 6.794385 0.000000 23 C 4.761432 8.801036 0.000000 24 C 7.896434 2.531834 9.738138 0.000000 25 C 2.087146 7.657189 5.202294 8.122628 0.000000 26 C 8.912055 3.017878 11.033328 1.399100 9.211208 27 C 8.141575 3.764935 9.692205 1.398722 8.032033 28 C 9.995397 4.397607 12.129750 2.417551 10.092112 29 C 9.312576 4.943825 10.918390 2.418300 9.024150 30 C 10.181171 5.202204 12.082120 2.792497 10.010532 31 C 11.436449 6.605427 13.347038 4.219189 11.123860 32 H 4.767349 4.221319 4.829453 5.677519 5.908325 33 H 3.238323 3.780973 6.088319 4.662086 3.880036 34 H 2.642337 4.406325 5.187475 5.937547 4.126717 35 H 6.316087 4.846453 5.701631 4.826101 6.494153 36 H 5.972458 5.788612 4.296695 6.344169 6.424795 37 H 6.863818 4.692750 5.909588 5.329484 7.510077 38 H 3.744417 5.590413 5.040343 5.599572 3.221467 39 H 4.668050 7.182951 3.362987 7.318943 4.213297 40 H 4.589979 8.502928 2.156410 9.959664 5.817705 41 H 5.635135 9.353992 2.137022 9.740792 5.274008 42 H 1.077115 6.822378 4.895879 8.238520 3.143558 43 H 7.510349 1.076282 9.768395 2.937898 8.441029 44 H 3.128021 8.504401 5.727348 8.732636 1.077061 45 H 9.000525 2.719315 11.276709 2.156614 9.517902 46 H 7.565304 4.027256 8.792150 2.139464 7.353818 47 H 10.826347 5.055483 13.115515 3.397027 10.980782 48 H 9.686394 5.882193 11.069615 3.398078 9.185616 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798951 6.118259 8.060075 7.492659 8.367446 33 H 5.702889 5.016122 6.812695 6.247329 7.051905 34 H 6.926205 6.456229 8.163886 7.768233 8.540014 35 H 6.178245 4.575583 7.103730 5.757270 6.927351 36 H 7.654001 6.268841 8.694866 7.498348 8.630571 37 H 6.517116 5.458876 7.590483 6.699499 7.673537 38 H 6.893219 5.304920 7.759300 6.383288 7.540533 39 H 8.694841 6.926447 9.576410 7.997119 9.269968 40 H 11.122614 10.213027 12.353204 11.537630 12.547800 41 H 11.112816 9.388768 12.037313 10.458736 11.743649 42 H 9.189175 8.637669 10.351394 9.863753 10.662818 43 H 2.908287 4.307749 4.241275 5.305489 5.281415 44 H 9.824019 8.502598 10.603594 9.387046 10.406336 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370172 3.318764 0.000000 34 H 9.910007 2.561308 1.772637 0.000000 35 H 8.162799 3.051400 4.246012 4.686547 0.000000 36 H 9.899754 2.502485 4.719851 4.512905 1.770738 37 H 8.970861 2.478190 4.894803 4.821659 1.768292 38 H 8.713393 4.021779 2.544920 3.482241 3.454397 39 H 10.416471 4.278504 4.487970 4.651807 3.448742 40 H 13.901066 4.516154 6.118426 4.701617 6.456053 41 H 12.881622 5.766066 6.551628 6.204162 5.486905 42 H 11.964074 4.685919 3.630339 2.540555 6.708122 43 H 6.614329 5.154683 4.596256 5.166216 5.904586 44 H 11.432411 6.842598 4.767220 5.174695 7.102934 45 H 4.570285 6.834526 5.858972 6.894106 6.664583 46 H 4.584599 5.546139 4.578458 5.999238 3.685702 47 H 2.667720 8.937572 7.673782 8.976750 8.131242 48 H 2.667347 8.015246 6.766891 8.330753 5.952894 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935358 4.792709 0.000000 39 H 3.061716 4.609050 2.381087 0.000000 40 H 4.977716 6.181749 5.966494 4.938706 0.000000 41 H 4.436615 6.201642 4.705819 2.493313 4.286128 42 H 6.206936 6.988939 4.556931 5.337535 4.233838 43 H 6.830306 5.665776 6.565496 8.234409 9.341157 44 H 7.102119 8.264601 3.738350 4.569094 6.585336 45 H 7.989549 6.769657 7.381945 9.192493 11.158735 46 H 5.410856 4.803123 4.449792 5.924779 9.460708 47 H 9.690131 8.521483 8.766991 10.624900 13.251732 48 H 7.718249 7.075683 6.508799 7.981350 11.877506 41 42 43 44 45 41 H 0.000000 42 H 6.127809 0.000000 43 H 10.392870 7.468875 0.000000 44 H 5.468292 4.156282 9.291919 0.000000 45 H 11.550382 9.158371 2.244351 10.207822 0.000000 46 H 8.378446 8.120585 4.776502 7.797019 4.282069 47 H 13.082078 11.137520 4.688855 11.499847 2.448299 48 H 10.402242 10.322592 6.323705 9.440502 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900752 0.0620328 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4059454332 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3661292269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3313 1615. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 809 239. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000614 -0.000003260 -0.000002076 2 9 0.000000369 -0.000003321 -0.000000834 3 9 0.000000123 0.000000008 -0.000000513 4 8 -0.000000205 0.000001408 0.000000670 5 7 -0.000000389 -0.000001749 0.000002915 6 7 0.000000330 0.000000216 -0.000001360 7 7 -0.000000959 -0.000000233 0.000003894 8 7 -0.000000855 -0.000002125 0.000004986 9 7 -0.000000412 0.000004843 0.000000374 10 6 0.000000045 -0.000000327 -0.000000045 11 6 0.000000420 -0.000000509 -0.000001824 12 6 -0.000000176 -0.000001803 0.000001351 13 6 0.000000008 -0.000000194 -0.000000144 14 6 0.000000621 0.000000959 -0.000003104 15 6 0.000000490 -0.000001127 -0.000001717 16 6 0.000000215 -0.000001786 -0.000000475 17 6 -0.000000143 0.000001388 0.000000151 18 6 0.000000266 -0.000000682 -0.000001393 19 6 0.000000300 -0.000001690 -0.000000659 20 6 -0.000000129 0.000001485 0.000000037 21 6 -0.000000629 -0.000002894 0.000003763 22 6 0.000000583 -0.000002503 -0.000001656 23 6 0.000000089 -0.000000024 -0.000000500 24 6 0.000000170 0.000000508 -0.000000938 25 6 -0.000001136 -0.000000476 0.000005199 26 6 0.000000274 -0.000000216 -0.000001036 27 6 -0.000000024 0.000002346 -0.000000593 28 6 0.000000065 0.000000914 -0.000000701 29 6 -0.000000142 0.000003448 -0.000000216 30 6 -0.000000122 0.000002749 -0.000000276 31 6 -0.000000304 0.000003867 0.000000104 32 1 0.000000626 -0.000001801 -0.000002364 33 1 -0.000000265 -0.000001611 0.000001648 34 1 0.000000039 -0.000003208 0.000000828 35 1 0.000000430 0.000002209 -0.000002600 36 1 0.000000608 0.000001340 -0.000003177 37 1 0.000000910 0.000000725 -0.000004423 38 1 -0.000000505 0.000001401 0.000001901 39 1 -0.000000282 0.000002587 0.000000472 40 1 0.000000398 -0.000002915 -0.000001010 41 1 -0.000000229 0.000002755 0.000000255 42 1 -0.000000391 -0.000004220 0.000003111 43 1 0.000000592 -0.000003395 -0.000001686 44 1 -0.000001368 0.000000417 0.000006218 45 1 0.000000404 -0.000001608 -0.000001358 46 1 -0.000000100 0.000002862 -0.000000559 47 1 0.000000128 0.000000363 -0.000000722 48 1 -0.000000349 0.000004880 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000034 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= 1.05D-11 DEPred=-9.90D-12 R=-1.06D+00 Trust test=-1.06D+00 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.68603340D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00001 -0.00001 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00001 -0.00001 -0.81257 D7 1.30987 0.00000 0.00000 -0.00001 -0.00001 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01145 0.00000 0.00000 0.00001 0.00001 -1.01143 D11 1.06432 0.00000 0.00000 0.00001 0.00001 1.06433 D12 3.13146 0.00000 0.00000 0.00001 0.00001 3.13147 D13 1.97095 0.00000 0.00000 0.00002 0.00002 1.97097 D14 -2.23647 0.00000 0.00000 0.00002 0.00002 -2.23645 D15 -0.16933 0.00000 0.00000 0.00002 0.00002 -0.16931 D16 -0.02084 -0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 -0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00001 0.00001 -0.92526 D31 1.22950 0.00000 0.00000 0.00001 0.00001 1.22952 D32 -3.00428 -0.00000 0.00000 0.00001 0.00001 -3.00427 D33 -2.98643 0.00000 0.00000 0.00001 0.00001 -2.98642 D34 -0.83165 0.00000 0.00000 0.00001 0.00001 -0.83164 D35 1.21776 0.00000 0.00000 0.00001 0.00001 1.21777 D36 1.16959 0.00000 0.00000 0.00001 0.00001 1.16960 D37 -2.95882 0.00000 0.00000 0.00001 0.00001 -2.95881 D38 -0.90941 0.00000 0.00000 0.00001 0.00001 -0.90940 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00001 0.00001 -3.04000 D49 0.10127 0.00000 0.00000 0.00001 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00001 0.00001 1.18378 D51 -1.95813 0.00000 0.00000 0.00001 0.00001 -1.95812 D52 -0.93771 0.00000 0.00000 0.00001 0.00001 -0.93770 D53 2.20357 0.00000 0.00000 0.00001 0.00001 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04741 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84481 0.00000 0.00000 0.00002 0.00002 1.84483 D64 -1.29075 0.00000 0.00000 0.00002 0.00002 -1.29073 D65 -2.27494 0.00000 0.00000 0.00002 0.00002 -2.27492 D66 0.87268 0.00000 0.00000 0.00002 0.00002 0.87271 D67 -0.18640 0.00000 0.00000 0.00002 0.00002 -0.18638 D68 2.96123 0.00000 0.00000 0.00002 0.00002 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07006 -0.00000 0.00000 0.00001 0.00001 -3.07006 D90 0.07123 0.00000 0.00000 0.00001 0.00001 0.07124 D91 0.07352 0.00000 0.00000 0.00001 0.00001 0.07353 D92 -3.06837 0.00000 0.00000 0.00001 0.00001 -3.06836 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 -0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13458 D112 -0.00411 0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.194351D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746705 -1.564453 2.599769 2 9 0 -3.557538 -0.955189 1.729971 3 9 0 -6.923262 -0.957173 -1.512628 4 8 0 -0.782798 0.323007 -1.210296 5 7 0 -2.190464 1.985940 0.815533 6 7 0 1.565186 -1.041345 0.233703 7 7 0 -1.982636 2.729242 -0.292330 8 7 0 -3.806272 3.454645 0.811006 9 7 0 8.667000 0.761062 -1.745539 10 6 0 -1.503977 -0.181576 -0.113338 11 6 0 -0.863022 -1.542989 0.272742 12 6 0 -1.380909 0.814001 1.059668 13 6 0 -2.968600 -0.394085 -0.487068 14 6 0 -0.774506 -2.470720 -0.935648 15 6 0 0.493434 -1.360975 0.887039 16 6 0 -3.929607 -0.773099 0.443011 17 6 0 -3.407214 -0.213348 -1.795956 18 6 0 2.658345 -0.932589 1.061957 19 6 0 -5.260549 -0.969028 0.133883 20 6 0 -4.733959 -0.399450 -2.159447 21 6 0 -3.286254 2.421633 1.449550 22 6 0 2.399017 -1.179777 2.382808 23 6 0 -5.637150 -0.774496 -1.182848 24 6 0 3.955747 -0.572924 0.480572 25 6 0 -2.976673 3.597027 -0.247150 26 6 0 5.120953 -0.528696 1.253760 27 6 0 4.036983 -0.265458 -0.881518 28 6 0 6.333015 -0.185275 0.687644 29 6 0 5.244347 0.078584 -1.459331 30 6 0 6.401070 0.120856 -0.675762 31 6 0 7.651085 0.474212 -1.265722 32 1 0 -1.516356 -1.984677 1.025787 33 1 0 -0.338577 1.115777 1.145164 34 1 0 -1.705188 0.377037 1.998910 35 1 0 -0.101486 -2.047693 -1.677028 36 1 0 -1.756173 -2.607088 -1.386169 37 1 0 -0.393841 -3.444395 -0.632707 38 1 0 -1.026784 1.259130 -1.300741 39 1 0 -2.679462 0.074513 -2.539661 40 1 0 -5.971759 -1.258699 0.891685 41 1 0 -5.066932 -0.258368 -3.176671 42 1 0 -3.653684 1.967996 2.354749 43 1 0 3.073728 -1.158509 3.221078 44 1 0 -3.098681 4.356356 -1.001201 45 1 0 5.086025 -0.768814 2.306793 46 1 0 3.137235 -0.299742 -1.477161 47 1 0 7.227829 -0.154771 1.292004 48 1 0 5.298205 0.315199 -2.512082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433313 0.000000 3 F 8.724047 4.673601 0.000000 4 O 4.518682 4.240064 6.279773 0.000000 5 N 4.941229 3.369767 6.040002 2.975039 0.000000 6 N 2.557699 5.337466 8.666632 3.075650 4.858795 7 N 5.852295 4.488325 6.283993 2.841169 1.350205 8 N 7.008610 4.511430 5.880394 4.799397 2.183564 9 N 9.328494 12.824353 15.686390 9.475076 11.222475 10 C 3.786670 2.865900 5.650506 1.406421 2.456052 11 C 2.829617 3.119206 6.344859 2.384906 3.809208 12 C 3.543402 2.883931 6.361717 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822549 14 C 3.954059 4.140969 6.358532 2.807207 4.993335 15 C 1.743271 4.157592 7.805692 2.977143 4.290718 16 C 5.210157 1.351983 3.580555 3.719849 3.282634 17 C 6.197010 3.606257 3.605016 2.741939 3.624531 18 C 2.533473 6.251717 9.921506 4.310583 5.664758 19 C 6.520907 2.334081 2.340032 4.850404 4.315310 20 C 7.351533 4.101266 2.349995 4.127287 4.583662 21 C 5.785900 3.399288 5.780887 4.212636 1.338865 22 C 1.710317 5.996431 10.105883 5.029186 5.791498 23 C 7.462294 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626047 11.066767 5.110337 6.666026 25 C 6.972042 4.996908 6.157738 4.057086 2.083992 26 C 4.692396 8.702005 12.365258 6.453779 7.744176 27 C 4.963132 8.060543 11.000170 4.866691 6.835925 28 C 6.063432 9.975082 13.459788 7.382095 8.796603 29 C 6.277312 9.418785 12.211729 6.037238 8.005587 30 C 6.748423 10.301422 13.394040 7.206563 8.917228 31 C 8.171208 11.689764 14.646549 8.435420 10.172169 32 H 2.788450 2.392100 6.060853 3.295995 4.032918 33 H 3.236873 3.872029 7.397233 2.524680 2.072517 34 H 3.184681 2.297468 6.429565 3.339570 2.055345 35 H 4.386792 4.974486 6.910347 2.510427 5.181398 36 H 4.820704 3.960305 5.425589 3.092547 5.111947 37 H 3.909466 4.667695 7.042292 3.831216 5.900321 38 H 5.131458 4.526935 6.302804 0.971615 2.522106 39 H 6.390506 4.478958 4.486537 2.329440 3.892300 40 H 6.938933 2.573578 2.603267 5.817683 4.983139 41 H 8.298885 5.180634 2.589078 4.749571 5.408205 42 H 5.648155 2.990753 5.848364 4.863899 2.123798 43 H 2.442509 6.799885 11.062925 6.058445 6.586799 44 H 7.925273 5.990189 6.566777 4.655635 3.121579 45 H 4.421377 8.664794 12.603429 6.928570 7.922109 46 H 4.892390 7.452201 10.082017 3.978152 6.234193 47 H 6.760357 10.823892 14.448639 8.405946 9.670259 48 H 7.097906 9.901166 12.328102 6.218787 8.363287 6 7 8 9 10 6 N 0.000000 7 N 5.203949 0.000000 8 N 7.028497 2.251491 0.000000 9 N 7.589587 10.927044 13.014370 0.000000 10 C 3.206151 2.955337 4.401940 10.344149 0.000000 11 C 2.479791 4.452505 5.824843 10.010166 1.553489 12 C 3.578268 2.420356 3.594054 10.432279 1.543457 13 C 4.636127 3.281040 4.147218 11.760327 1.526419 14 C 2.980714 5.377085 6.881305 10.012112 2.539391 15 C 1.295247 4.924603 6.456272 8.845377 2.526140 16 C 5.505317 4.074042 4.245521 12.877030 2.557949 17 C 5.434138 3.598493 4.517706 12.113574 2.540576 18 C 1.375802 6.064801 7.816782 6.845029 4.389791 19 C 6.826848 4.960199 4.705560 14.159875 3.846171 20 C 6.768930 4.565590 4.953608 13.457481 3.829727 21 C 6.083335 2.197314 1.321087 12.483844 3.520770 22 C 2.309349 6.452572 7.902787 7.752271 4.739252 23 C 7.345166 5.140494 5.021275 14.397335 4.310282 24 C 2.448499 6.838573 8.750969 5.378753 5.505858 25 C 6.509547 1.320303 1.352110 12.077375 4.057657 26 C 3.734543 7.966526 9.785622 4.820136 6.773415 27 C 2.820549 6.749162 8.844233 4.820512 5.594584 28 C 4.865297 8.865935 10.773550 3.501916 7.877818 29 C 4.202003 7.785702 9.923000 3.501749 6.886164 30 C 5.056047 8.788471 10.840409 2.586257 7.930798 31 C 6.448515 9.941892 12.019435 1.159565 9.250578 32 H 3.318611 4.916898 5.905597 10.905048 2.132823 33 H 3.017988 2.715251 4.196055 9.464798 2.150606 34 H 3.977827 3.295395 3.911182 11.034068 2.194111 35 H 2.727897 5.317445 7.084595 9.207613 2.809716 36 H 4.013348 5.451990 6.765729 10.959750 2.750784 37 H 3.219177 6.383880 7.831076 10.051025 3.485418 38 H 3.790121 2.022813 4.123750 9.716757 1.926985 39 H 5.191697 3.547344 4.891008 11.394918 2.708208 40 H 7.568733 5.763564 5.187625 15.010918 4.704396 41 H 7.498579 5.172825 5.592611 13.845875 4.699421 42 H 6.386828 3.221634 2.148615 13.041023 3.915782 43 H 3.348707 7.281858 8.626937 7.722482 5.747009 44 H 7.239601 2.096557 2.144263 12.325235 4.891238 45 H 4.094909 8.304084 9.957306 5.620079 7.044857 46 H 2.438927 6.065612 8.218480 5.636988 4.838887 47 H 5.828511 9.780609 11.619408 3.483766 8.844215 48 H 4.828559 7.985333 10.187765 3.483556 7.229830 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054126 0.000000 15 C 1.500154 2.876366 3.848210 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838916 4.483976 17 C 3.538414 3.649102 1.392205 3.573095 4.871403 18 C 3.659983 4.400699 5.861056 4.259195 2.213810 19 C 4.436999 4.368968 2.443189 4.850109 5.816286 20 C 4.712470 4.803967 2.431742 4.633045 6.126274 21 C 4.793241 2.523257 3.432151 5.994428 5.376856 22 C 3.901948 4.473667 6.137167 4.769690 2.429281 23 C 5.049913 5.066339 2.783879 5.155927 6.497111 24 C 4.919833 5.544259 6.993918 5.289859 3.574053 25 C 5.581897 3.464025 3.998325 6.491620 6.157094 26 C 6.148101 6.641891 8.275837 6.581900 4.716048 27 C 5.193693 5.855509 7.017858 5.293065 4.109099 28 C 7.334744 7.787270 9.377824 7.640366 5.960095 29 C 6.552063 7.126023 8.283792 6.557423 5.490807 30 C 7.512328 8.003209 9.385706 7.633656 6.287952 31 C 8.884029 9.332727 10.683536 8.931526 7.696379 32 H 1.090418 2.802159 2.632057 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169265 2.625485 34 H 2.715769 1.085482 2.893255 4.193748 3.015108 35 H 2.153199 4.161216 3.517210 1.086993 2.720285 36 H 2.163796 4.222178 2.678758 1.088685 3.432347 37 H 2.157618 4.687470 3.994369 1.088450 2.727182 38 H 3.217847 2.427977 2.676907 3.756158 3.736629 39 H 3.718249 3.897210 2.125164 3.560888 4.885710 40 H 5.153941 5.039862 3.415770 5.640885 6.466003 41 H 5.587626 5.716931 3.413998 5.323683 6.974751 42 H 4.944650 2.859099 3.758283 6.230456 5.516775 43 H 4.933407 5.329754 7.130527 5.814566 3.485204 44 H 6.436099 4.443670 4.779952 7.212146 7.011178 45 H 6.334656 6.773615 8.533643 6.910553 4.843372 46 H 4.539810 5.299957 6.186308 4.506451 3.702072 47 H 8.272116 8.666191 10.353238 8.623423 6.853540 48 H 7.012048 7.590570 8.540716 6.864715 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618885 6.743588 0.000000 19 C 1.380346 2.780320 7.973176 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410768 4.182231 6.836614 4.138285 4.804083 22 C 6.631718 7.218613 1.368576 7.985677 8.492369 23 C 2.357780 2.379790 8.595312 1.383275 1.382085 24 C 7.887984 7.715250 1.466499 9.231317 9.083545 25 C 4.525750 4.135592 7.347422 5.119583 4.766210 26 C 9.090087 9.062552 2.502870 10.451010 10.430052 27 C 8.091887 7.500332 2.474429 9.379240 8.864563 28 C 10.282353 10.051921 3.768526 11.633213 11.429335 29 C 9.407746 8.663028 3.750569 10.676547 10.014253 30 C 10.429463 9.877700 4.258803 11.740389 11.245483 31 C 11.772339 11.092333 5.685475 13.067215 12.447944 32 H 2.762485 3.830820 4.305384 3.980705 4.797043 33 H 4.117811 4.453458 3.631015 5.440120 5.704011 34 H 2.948165 4.200768 4.651174 4.234479 5.202722 35 H 4.557814 3.782434 4.045017 5.573047 4.940571 36 H 3.381305 2.936640 5.318387 4.156254 3.786665 37 H 4.560113 4.568724 4.300802 5.513615 5.517178 38 H 3.949305 2.842512 4.895524 4.994757 4.151073 39 H 3.343298 1.079623 6.517521 3.859899 2.142466 40 H 2.146509 3.859153 8.637942 1.078886 3.402920 41 H 3.828910 2.159413 8.837446 3.391502 1.079592 42 H 3.353279 4.695461 7.065863 4.017509 5.210543 43 H 7.544063 8.250246 2.210291 8.889705 9.512423 44 H 5.393283 4.648551 8.085352 5.858481 5.160751 45 H 9.206265 9.448609 2.733142 10.574177 10.794249 46 H 7.338350 6.552779 2.660254 8.577073 7.901338 47 H 11.206761 11.074433 4.640916 12.568367 12.452178 48 H 9.750358 8.750801 4.615148 10.960733 10.063766 21 22 23 24 25 21 C 0.000000 22 C 6.794368 0.000000 23 C 4.761457 8.801031 0.000000 24 C 7.896383 2.531834 9.738135 0.000000 25 C 2.087147 7.657192 5.202296 8.122593 0.000000 26 C 8.912009 3.017879 11.033325 1.399100 9.211182 27 C 8.141507 3.764935 9.692202 1.398722 8.031973 28 C 9.995338 4.397608 12.129747 2.417551 10.092073 29 C 9.312497 4.943825 10.918386 2.418300 9.024078 30 C 10.181098 5.202204 12.082116 2.792497 10.010471 31 C 11.436368 6.605427 13.347034 4.219189 11.123789 32 H 4.767356 4.221318 4.829446 5.677520 5.908326 33 H 3.238319 3.780973 6.088321 4.662040 3.880037 34 H 2.642336 4.406308 5.187479 5.937505 4.126717 35 H 6.316099 4.846449 5.701651 4.826108 6.494160 36 H 5.972477 5.788611 4.296709 6.344177 6.424798 37 H 6.863828 4.692748 5.909594 5.329508 7.510080 38 H 3.744424 5.590431 5.040338 5.599564 3.221472 39 H 4.668079 7.182958 3.362986 7.318946 4.213318 40 H 4.589988 8.502916 2.156410 9.959653 5.817694 41 H 5.635169 9.353994 2.137022 9.740796 5.274026 42 H 1.077115 6.822350 4.895916 8.238462 3.143558 43 H 7.510332 1.076282 9.768389 2.937898 8.441035 44 H 3.128021 8.504409 5.727344 8.732606 1.077061 45 H 9.000493 2.719316 11.276707 2.156614 9.517893 46 H 7.565231 4.027255 8.792147 2.139464 7.353748 47 H 10.826292 5.055484 13.115511 3.397027 10.980749 48 H 9.686306 5.882193 11.069611 3.398077 9.185528 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060076 7.492661 8.367448 33 H 5.702855 5.016052 6.812650 6.247256 7.051842 34 H 6.926168 6.456175 8.163842 7.768175 8.539960 35 H 6.178248 4.575601 7.103737 5.757289 6.927364 36 H 7.654006 6.268856 8.694874 7.498364 8.630584 37 H 6.517133 5.458915 7.590506 6.699541 7.673571 38 H 6.893220 5.304890 7.759292 6.383253 7.540509 39 H 8.694848 6.926445 9.576414 7.997116 9.269969 40 H 11.122602 10.213016 12.353191 11.537618 12.547787 41 H 11.112822 9.388772 12.037319 10.458741 11.743655 42 H 9.189119 8.637598 10.351326 9.863672 10.662738 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824000 8.502541 10.603560 9.386977 10.406279 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764176 0.000000 33 H 8.370106 3.318770 0.000000 34 H 9.909949 2.561312 1.772637 0.000000 35 H 8.162814 3.051400 4.246001 4.686544 0.000000 36 H 9.899769 2.502487 4.719846 4.512911 1.770738 37 H 8.970899 2.478189 4.894798 4.821658 1.768292 38 H 8.713365 4.021779 2.544922 3.482243 3.454396 39 H 10.416471 4.278492 4.487973 4.651812 3.448746 40 H 13.901052 4.516153 6.118425 4.701618 6.456075 41 H 12.881628 5.766054 6.551631 6.204168 5.486918 42 H 11.963987 4.685930 3.630331 2.540553 6.708137 43 H 6.614329 5.154681 4.596261 5.166201 5.904581 44 H 11.432343 6.842597 4.767222 5.174695 7.102941 45 H 4.570285 6.834526 5.858957 6.894080 6.664580 46 H 4.584599 5.546140 4.578378 5.999179 3.685728 47 H 2.667720 8.937573 7.673744 8.976710 8.131246 48 H 2.667347 8.015248 6.766808 8.330689 5.952918 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935346 4.792707 0.000000 39 H 3.061697 4.609040 2.381088 0.000000 40 H 4.977744 6.181764 5.966488 4.938706 0.000000 41 H 4.436610 6.201637 4.705816 2.493312 4.286128 42 H 6.206964 6.988952 4.556939 5.337568 4.233862 43 H 6.830304 5.665772 6.565518 8.234418 9.341143 44 H 7.102118 8.264604 3.738354 4.569112 6.585320 45 H 7.989549 6.769662 7.381957 9.192502 11.158723 46 H 5.410875 4.803170 4.449748 5.924773 9.460698 47 H 9.690138 8.521502 8.766988 10.624906 13.251718 48 H 7.718270 7.075733 6.508751 7.981344 11.877495 41 42 43 44 45 41 H 0.000000 42 H 6.127852 0.000000 43 H 10.392872 7.468844 0.000000 44 H 5.468305 4.156283 9.291932 0.000000 45 H 11.550388 9.158326 2.244353 10.207821 0.000000 46 H 8.378449 8.120514 4.776501 7.796950 4.282069 47 H 13.082085 11.137454 4.688856 11.499820 2.448299 48 H 10.402246 10.322504 6.323704 9.440414 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900743 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067462993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669301050 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000001 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3391 3103. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2782 2522. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000735 -0.000003268 -0.000001978 2 9 0.000000423 -0.000003351 -0.000000870 3 9 0.000000071 0.000000002 -0.000000558 4 8 -0.000000269 0.000001371 0.000000610 5 7 -0.000000752 -0.000001674 0.000003061 6 7 0.000000218 0.000000020 -0.000001473 7 7 -0.000000624 -0.000000276 0.000004200 8 7 -0.000001157 -0.000002244 0.000005227 9 7 -0.000000301 0.000004823 0.000000328 10 6 -0.000000100 -0.000000237 0.000000108 11 6 0.000000440 -0.000000720 -0.000001851 12 6 -0.000000226 -0.000001721 0.000001278 13 6 -0.000000002 -0.000000281 -0.000000082 14 6 0.000000580 0.000001061 -0.000003082 15 6 0.000000374 -0.000000946 -0.000001725 16 6 0.000000281 -0.000001664 -0.000000725 17 6 -0.000000004 0.000001419 0.000000283 18 6 0.000000397 -0.000000642 -0.000001258 19 6 0.000000338 -0.000001717 -0.000000666 20 6 -0.000000101 0.000001533 -0.000000047 21 6 -0.000000355 -0.000002996 0.000003426 22 6 0.000000446 -0.000002454 -0.000001597 23 6 0.000000074 -0.000000116 -0.000000231 24 6 0.000000170 0.000000493 -0.000001073 25 6 -0.000001101 -0.000000527 0.000005090 26 6 0.000000318 -0.000000159 -0.000000976 27 6 0.000000019 0.000002355 -0.000000681 28 6 0.000000160 0.000000962 -0.000000876 29 6 -0.000000044 0.000003457 -0.000000122 30 6 0.000000003 0.000002767 -0.000000358 31 6 -0.000000680 0.000003804 0.000000261 32 1 0.000000674 -0.000001813 -0.000002416 33 1 -0.000000249 -0.000001660 0.000001654 34 1 0.000000060 -0.000003107 0.000000729 35 1 0.000000405 0.000002187 -0.000002582 36 1 0.000000608 0.000001329 -0.000003187 37 1 0.000000911 0.000000720 -0.000004423 38 1 -0.000000493 0.000001442 0.000001886 39 1 -0.000000282 0.000002629 0.000000454 40 1 0.000000425 -0.000002929 -0.000001033 41 1 -0.000000257 0.000002775 0.000000199 42 1 -0.000000384 -0.000004146 0.000003015 43 1 0.000000596 -0.000003415 -0.000001684 44 1 -0.000001388 0.000000471 0.000006192 45 1 0.000000383 -0.000001611 -0.000001309 46 1 -0.000000059 0.000002866 -0.000000529 47 1 0.000000084 0.000000353 -0.000000711 48 1 -0.000000366 0.000004839 0.000000103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000339 RMS 0.000000066 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 1.27D-11 DEPred=-1.19D-11 R=-1.07D+00 Trust test=-1.07D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-7.98936670D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88953 -0.00000 0.00000 0.00001 0.00001 -2.88952 D6 -0.81257 0.00000 0.00000 0.00001 0.00001 -0.81256 D7 1.30987 0.00000 0.00000 0.00001 0.00001 1.30988 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02674 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01143 -0.00000 0.00000 -0.00002 -0.00002 -1.01145 D11 1.06433 -0.00000 0.00000 -0.00002 -0.00002 1.06431 D12 3.13147 -0.00000 0.00000 -0.00002 -0.00002 3.13145 D13 1.97097 -0.00000 0.00000 -0.00003 -0.00003 1.97094 D14 -2.23645 -0.00000 0.00000 -0.00003 -0.00003 -2.23648 D15 -0.16931 -0.00000 0.00000 -0.00003 -0.00003 -0.16934 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92526 -0.00000 0.00000 -0.00002 -0.00002 -0.92528 D31 1.22952 -0.00000 0.00000 -0.00002 -0.00002 1.22950 D32 -3.00427 -0.00000 0.00000 -0.00002 -0.00002 -3.00428 D33 -2.98642 -0.00000 0.00000 -0.00002 -0.00002 -2.98643 D34 -0.83164 -0.00000 0.00000 -0.00002 -0.00002 -0.83166 D35 1.21777 -0.00000 0.00000 -0.00002 -0.00002 1.21775 D36 1.16960 -0.00000 0.00000 -0.00002 -0.00002 1.16958 D37 -2.95881 -0.00000 0.00000 -0.00002 -0.00002 -2.95883 D38 -0.90940 -0.00000 0.00000 -0.00002 -0.00002 -0.90942 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83357 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00001 -0.00001 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00001 -0.00001 0.10127 D50 1.18378 -0.00000 0.00000 -0.00001 -0.00001 1.18377 D51 -1.95812 -0.00000 0.00000 -0.00001 -0.00001 -1.95813 D52 -0.93770 -0.00000 0.00000 -0.00001 -0.00001 -0.93771 D53 2.20358 -0.00000 0.00000 -0.00001 -0.00001 2.20357 D54 1.12645 0.00000 0.00000 -0.00001 -0.00001 1.12644 D55 -0.97295 0.00000 0.00000 -0.00001 -0.00001 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00001 -0.00001 -3.06702 D57 -1.04232 -0.00000 0.00000 -0.00001 -0.00001 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00001 -0.00001 3.14146 D59 1.04741 -0.00000 0.00000 -0.00001 -0.00001 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00001 -0.00001 -3.11335 D61 1.07045 -0.00000 0.00000 -0.00001 -0.00001 1.07044 D62 -1.02361 -0.00000 0.00000 -0.00001 -0.00001 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00004 -0.00004 1.84479 D64 -1.29073 -0.00000 0.00000 -0.00004 -0.00004 -1.29077 D65 -2.27492 -0.00000 0.00000 -0.00004 -0.00004 -2.27495 D66 0.87271 -0.00000 0.00000 -0.00004 -0.00004 0.87267 D67 -0.18638 -0.00000 0.00000 -0.00004 -0.00004 -0.18641 D68 2.96125 -0.00000 0.00000 -0.00004 -0.00004 2.96121 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13567 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13625 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 -0.00000 0.00000 -0.00003 -0.00003 -3.07008 D90 0.07124 -0.00000 0.00000 -0.00003 -0.00003 0.07121 D91 0.07353 -0.00000 0.00000 -0.00003 -0.00003 0.07350 D92 -3.06836 -0.00000 0.00000 -0.00003 -0.00003 -3.06839 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 0.00000 0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00411 -0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000304 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.594713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746715 -1.564374 2.599782 2 9 0 -3.557550 -0.955244 1.729953 3 9 0 -6.923238 -0.957207 -1.512683 4 8 0 -0.782797 0.323060 -1.210256 5 7 0 -2.190515 1.985942 0.815576 6 7 0 1.565199 -1.041330 0.233703 7 7 0 -1.982666 2.729274 -0.292265 8 7 0 -3.806363 3.454605 0.811020 9 7 0 8.667039 0.760934 -1.745583 10 6 0 -1.503982 -0.181549 -0.113315 11 6 0 -0.863011 -1.542959 0.272752 12 6 0 -1.380947 0.814012 1.059707 13 6 0 -2.968597 -0.394075 -0.487067 14 6 0 -0.774488 -2.470677 -0.935648 15 6 0 0.493444 -1.360936 0.887046 16 6 0 -3.929607 -0.773130 0.442992 17 6 0 -3.407201 -0.213310 -1.795954 18 6 0 2.658359 -0.932559 1.061955 19 6 0 -5.260543 -0.969075 0.133845 20 6 0 -4.733938 -0.399426 -2.159464 21 6 0 -3.286340 2.421594 1.449560 22 6 0 2.399029 -1.179711 2.382812 23 6 0 -5.637133 -0.774516 -1.182885 24 6 0 3.955766 -0.572923 0.480561 25 6 0 -2.976728 3.597031 -0.247103 26 6 0 5.120965 -0.528653 1.253756 27 6 0 4.037013 -0.265529 -0.881545 28 6 0 6.333032 -0.185265 0.687631 29 6 0 5.244382 0.078480 -1.459366 30 6 0 6.401099 0.120793 -0.675790 31 6 0 7.651118 0.474114 -1.265760 32 1 0 -1.516339 -1.984663 1.025793 33 1 0 -0.338621 1.115804 1.145225 34 1 0 -1.705234 0.377030 1.998937 35 1 0 -0.101479 -2.047633 -1.677028 36 1 0 -1.756156 -2.607056 -1.386164 37 1 0 -0.393805 -3.444349 -0.632718 38 1 0 -1.026787 1.259184 -1.300686 39 1 0 -2.679446 0.074584 -2.539643 40 1 0 -5.971755 -1.258779 0.891632 41 1 0 -5.066904 -0.258322 -3.176687 42 1 0 -3.653790 1.967930 2.354737 43 1 0 3.073739 -1.158429 3.221081 44 1 0 -3.098728 4.356373 -1.001142 45 1 0 5.086028 -0.768713 2.306802 46 1 0 3.137270 -0.299843 -1.477193 47 1 0 7.227841 -0.154729 1.291997 48 1 0 5.298249 0.315038 -2.512129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724059 4.673601 0.000000 4 O 4.518651 4.240064 6.279774 0.000000 5 N 4.941200 3.369784 6.039999 2.975037 0.000000 6 N 2.557699 5.337484 8.666632 3.075657 4.858842 7 N 5.852253 4.488351 6.284013 2.841172 1.350205 8 N 7.008590 4.511443 5.880357 4.799383 2.183564 9 N 9.328494 12.824398 15.686395 9.475110 11.222596 10 C 3.786652 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119197 6.344859 2.384906 3.809209 12 C 3.543374 2.883938 6.361714 2.398238 1.445137 13 C 4.970088 2.361557 4.124099 2.411433 2.822547 14 C 3.954075 4.140942 6.358513 2.807214 4.993333 15 C 1.743272 4.157600 7.805695 2.977131 4.290727 16 C 5.210163 1.351983 3.580555 3.719849 3.282642 17 C 6.197006 3.606257 3.605016 2.741939 3.624517 18 C 2.533474 6.251741 9.921511 4.310577 5.664798 19 C 6.520918 2.334081 2.340032 4.850405 4.315316 20 C 7.351536 4.101266 2.349995 4.127287 4.583649 21 C 5.785886 3.399295 5.780849 4.212623 1.338865 22 C 1.710317 5.996453 10.105892 5.029162 5.791503 23 C 7.462302 3.583566 1.340227 4.976947 4.846973 24 C 3.971408 7.626078 11.066771 5.110345 6.666093 25 C 6.972007 4.996930 6.157737 4.057078 2.083992 26 C 4.692395 8.702033 12.365261 6.453773 7.744220 27 C 4.963134 8.060584 11.000175 4.866730 6.836041 28 C 6.063432 9.975115 13.459791 7.382099 8.796668 29 C 6.277314 9.418830 12.211735 6.037281 8.005715 30 C 6.748424 10.301463 13.394044 7.206589 8.917331 31 C 8.171208 11.689808 14.646553 8.435451 10.172283 32 H 2.788457 2.392089 6.060865 3.295996 4.032916 33 H 3.236826 3.872034 7.397231 2.524683 2.072516 34 H 3.184669 2.297473 6.429559 3.339570 2.055345 35 H 4.386808 4.974461 6.910314 2.510430 5.181397 36 H 4.820717 3.960264 5.425564 3.092564 5.111943 37 H 3.909495 4.667670 7.042280 3.831219 5.900321 38 H 5.131417 4.526944 6.302814 0.971615 2.522103 39 H 6.390497 4.478958 4.486537 2.329439 3.892280 40 H 6.938948 2.573577 2.603267 5.817683 4.983150 41 H 8.298887 5.180633 2.589078 4.749571 5.408188 42 H 5.648156 2.990746 5.848304 4.863885 2.123798 43 H 2.442508 6.799908 11.062937 6.058419 6.586798 44 H 7.925234 5.990215 6.566787 4.655628 3.121579 45 H 4.421375 8.664814 12.603431 6.928548 7.922119 46 H 4.892394 7.452245 10.082024 3.978214 6.234333 47 H 6.760355 10.823922 14.448641 8.405943 9.670309 48 H 7.097908 9.901215 12.328108 6.218847 8.363440 6 7 8 9 10 6 N 0.000000 7 N 5.203983 0.000000 8 N 7.028542 2.251491 0.000000 9 N 7.589588 10.927154 13.014523 0.000000 10 C 3.206169 2.955343 4.401928 10.344189 0.000000 11 C 2.479790 4.452510 5.824835 10.010167 1.553489 12 C 3.578317 2.420355 3.594053 10.432376 1.543457 13 C 4.636136 3.281054 4.147194 11.760354 1.526419 14 C 2.980697 5.377093 6.881285 10.012080 2.539390 15 C 1.295247 4.924602 6.456280 8.845378 2.526141 16 C 5.505328 4.074066 4.245513 12.877061 2.557949 17 C 5.434141 3.598497 4.517659 12.113585 2.540576 18 C 1.375802 6.064820 7.816828 6.845029 4.389802 19 C 6.826855 4.960225 4.705545 14.159898 3.846171 20 C 6.768930 4.565599 4.953557 13.457485 3.829727 21 C 6.083386 2.197314 1.321087 12.483989 3.520757 22 C 2.309349 6.452553 7.902803 7.752271 4.739248 23 C 7.345169 5.140513 5.021239 14.397346 4.310281 24 C 2.448500 6.838620 8.751047 5.378753 5.505880 25 C 6.509582 1.320303 1.352111 12.077507 4.057653 26 C 3.734544 7.966545 9.785681 4.820136 6.773426 27 C 2.820551 6.749269 8.844361 4.820511 5.594628 28 C 4.865298 8.865977 10.773634 3.501915 7.877837 29 C 4.202005 7.785824 9.923147 3.501748 6.886210 30 C 5.056049 8.788559 10.840534 2.586256 7.930832 31 C 6.448517 9.941993 12.019576 1.159565 9.250616 32 H 3.318608 4.916903 5.905589 10.905045 2.132824 33 H 3.018051 2.715243 4.196060 9.464915 2.150607 34 H 3.977881 3.295395 3.911183 11.034168 2.194111 35 H 2.727885 5.317450 7.084573 9.207586 2.809713 36 H 4.013336 5.452004 6.765701 10.959723 2.750786 37 H 3.219144 6.383887 7.831060 10.050958 3.485418 38 H 3.790133 2.022815 4.123738 9.716813 1.926987 39 H 5.191698 3.547336 4.890954 11.394925 2.708208 40 H 7.568741 5.763594 5.187622 15.010944 4.704396 41 H 7.498577 5.172828 5.592549 13.845870 4.699421 42 H 6.386884 3.221633 2.148615 13.041177 3.915765 43 H 3.348707 7.281831 8.626951 7.722481 5.747002 44 H 7.239631 2.096558 2.144263 12.325365 4.891236 45 H 4.094911 8.304065 9.957329 5.620078 7.044854 46 H 2.438929 6.065752 8.218628 5.636987 4.838944 47 H 5.828513 9.780633 11.619478 3.483766 8.844227 48 H 4.828560 7.985490 10.187941 3.483556 7.229887 11 12 13 14 15 11 C 0.000000 12 C 2.538281 0.000000 13 C 2.516099 2.524404 0.000000 14 C 1.526017 3.890812 3.054115 0.000000 15 C 1.500154 2.876378 3.848212 2.482216 0.000000 16 C 3.166328 3.065131 1.390048 3.838892 4.483981 17 C 3.538420 3.649095 1.392205 3.573095 4.871403 18 C 3.659983 4.400739 5.861064 4.259186 2.213810 19 C 4.436995 4.368969 2.443189 4.850083 5.816290 20 C 4.712475 4.803961 2.431742 4.633039 6.126276 21 C 4.793233 2.523257 3.432124 5.994409 5.376869 22 C 3.901949 4.473674 6.137168 4.769694 2.429281 23 C 5.049914 5.066336 2.783879 5.155910 6.497113 24 C 4.919833 5.544321 6.993932 5.289841 3.574054 25 C 5.581895 3.464024 3.998321 6.491613 6.157095 26 C 6.148102 6.641933 8.275844 6.581893 4.716049 27 C 5.193694 5.855609 7.017885 5.293028 4.109100 28 C 7.334745 7.787327 9.377837 7.640353 5.960096 29 C 6.552064 7.126129 8.283822 6.557384 5.490808 30 C 7.512329 8.003295 9.385729 7.633629 6.287953 31 C 8.884030 9.332820 10.683561 8.931495 7.696381 32 H 1.090418 2.802154 2.632066 2.152627 2.108913 33 H 2.846966 1.088501 3.443963 4.169275 2.625496 34 H 2.715772 1.085482 2.893252 4.193748 3.015131 35 H 2.153200 4.161222 3.517191 1.086993 2.720288 36 H 2.163796 4.222177 2.678746 1.088685 3.432346 37 H 2.157617 4.687472 3.994364 1.088450 2.727179 38 H 3.217846 2.427974 2.676913 3.756165 3.736616 39 H 3.718259 3.897201 2.125164 3.560902 4.885709 40 H 5.153935 5.039865 3.415770 5.640854 6.466008 41 H 5.587633 5.716924 3.413998 5.323683 6.974752 42 H 4.944640 2.859099 3.758245 6.230430 5.516795 43 H 4.933408 5.329755 7.130528 5.814572 3.485205 44 H 6.436098 4.443668 4.779954 7.212142 7.011175 45 H 6.334657 6.773628 8.533642 6.910559 4.843373 46 H 4.539812 5.300077 6.186343 4.506400 3.702075 47 H 8.272117 8.666236 10.353246 8.623415 6.853540 48 H 7.012049 7.590694 8.540753 6.864666 6.119594 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618900 6.743588 0.000000 19 C 1.380346 2.780320 7.973188 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410752 4.182187 6.836668 4.138263 4.804035 22 C 6.631730 7.218609 1.368576 7.985690 8.492369 23 C 2.357779 2.379791 8.595317 1.383275 1.382085 24 C 7.888004 7.715252 1.466499 9.231332 9.083545 25 C 4.525762 4.135570 7.347450 5.119596 4.766191 26 C 9.090103 9.062549 2.502870 10.451023 10.430048 27 C 8.091915 7.500346 2.474430 9.379261 8.864569 28 C 10.282373 10.051921 3.768526 11.633229 11.429332 29 C 9.407778 8.663043 3.750570 10.676569 10.014260 30 C 10.429490 9.877709 4.258803 11.740409 11.245486 31 C 11.772368 11.092343 5.685475 13.067237 12.447948 32 H 2.762487 3.830837 4.305384 3.980710 4.797060 33 H 4.117813 4.453454 3.631062 5.440121 5.704007 34 H 2.948164 4.200761 4.651227 4.234476 5.202714 35 H 4.557786 3.782418 4.045012 5.573014 4.940547 36 H 3.381271 2.936648 5.318380 4.156217 3.786663 37 H 4.560095 4.568729 4.300781 5.513595 5.517179 38 H 3.949313 2.842516 4.895519 4.994767 4.151079 39 H 3.343298 1.079623 6.517515 3.859900 2.142466 40 H 2.146509 3.859153 8.637957 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079593 42 H 3.353245 4.695408 7.065929 4.017464 5.210480 43 H 7.544077 8.250241 2.210291 8.889721 9.512422 44 H 5.393300 4.648536 8.085371 5.858502 5.160741 45 H 9.206275 9.448599 2.733143 10.574187 10.794241 46 H 7.338383 6.552801 2.660255 8.577096 7.901350 47 H 11.206778 11.074430 4.640916 12.568381 12.452173 48 H 9.750394 8.750824 4.615148 10.960757 10.063777 21 22 23 24 25 21 C 0.000000 22 C 6.794393 0.000000 23 C 4.761419 8.801038 0.000000 24 C 7.896466 2.531834 9.738141 0.000000 25 C 2.087146 7.657184 5.202294 8.122652 0.000000 26 C 8.912075 3.017877 11.033329 1.399100 9.211215 27 C 8.141632 3.764936 9.692212 1.398722 8.032088 28 C 9.995427 4.397607 12.129752 2.417551 10.092131 29 C 9.312639 4.943826 10.918398 2.418300 9.024213 30 C 10.181221 5.202204 12.082125 2.792498 10.010576 31 C 11.436504 6.605426 13.347043 4.219188 11.123910 32 H 4.767345 4.221321 4.829458 5.677518 5.908325 33 H 3.238326 3.780970 6.088319 4.662117 3.880035 34 H 2.642338 4.406334 5.187473 5.937575 4.126717 35 H 6.316081 4.846455 5.701620 4.826095 6.494149 36 H 5.972447 5.788614 4.296686 6.344163 6.424792 37 H 6.863813 4.692753 5.909584 5.329469 7.510075 38 H 3.744413 5.590401 5.040347 5.599579 3.221464 39 H 4.668032 7.182947 3.362987 7.318943 4.213283 40 H 4.589977 8.502934 2.156410 9.959671 5.817715 41 H 5.635115 9.353990 2.137023 9.740790 5.273997 42 H 1.077115 6.822393 4.895859 8.238557 3.143558 43 H 7.510357 1.076282 9.768398 2.937898 8.441022 44 H 3.128021 8.504393 5.727351 8.732656 1.077061 45 H 9.000526 2.719313 11.276708 2.156614 9.517888 46 H 7.565373 4.027258 8.792160 2.139464 7.353891 47 H 10.826369 5.055482 13.115515 3.397027 10.980790 48 H 9.686471 5.882194 11.069625 3.398077 9.185699 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421635 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426691 32 H 6.798951 6.118257 8.060075 7.492658 8.367446 33 H 5.702903 5.016179 6.812718 6.247388 7.051948 34 H 6.926223 6.456273 8.163910 7.768279 8.540050 35 H 6.178246 4.575566 7.103728 5.757253 6.927342 36 H 7.654001 6.268827 8.694864 7.498333 8.630561 37 H 6.517113 5.458842 7.590474 6.699465 7.673513 38 H 6.893214 5.304951 7.759302 6.383322 7.540552 39 H 8.694837 6.926455 9.576407 7.997128 9.269971 40 H 11.122620 10.213038 12.353212 11.537642 12.547810 41 H 11.112812 9.388772 12.037310 10.458740 11.743649 42 H 9.189202 8.637726 10.351430 9.863817 10.662871 43 H 2.908285 4.307750 4.241274 5.305490 5.281415 44 H 9.824022 8.502651 10.603608 9.387109 10.406378 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386998 47 H 2.140142 3.862375 1.080220 3.399779 2.152116 48 H 3.863307 2.141630 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764173 0.000000 33 H 8.370218 3.318761 0.000000 34 H 9.910046 2.561305 1.772637 0.000000 35 H 8.162788 3.051400 4.246019 4.686550 0.000000 36 H 9.899743 2.502483 4.719854 4.512901 1.770738 37 H 8.970835 2.478190 4.894805 4.821659 1.768292 38 H 8.713415 4.021779 2.544918 3.482240 3.454398 39 H 10.416475 4.278511 4.487967 4.651804 3.448742 40 H 13.901077 4.516154 6.118427 4.701617 6.456040 41 H 12.881622 5.766074 6.551626 6.204159 5.486898 42 H 11.964132 4.685913 3.630342 2.540556 6.708114 43 H 6.614328 5.154684 4.596251 5.166223 5.904589 44 H 11.432460 6.842599 4.767218 5.174695 7.102930 45 H 4.570284 6.834528 5.858967 6.894110 6.664591 46 H 4.584598 5.546137 4.578532 5.999291 3.685675 47 H 2.667719 8.937572 7.673796 8.976768 8.131244 48 H 2.667347 8.015243 6.766962 8.330807 5.952870 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935365 4.792710 0.000000 39 H 3.061728 4.609057 2.381087 0.000000 40 H 4.977699 6.181738 5.966499 4.938706 0.000000 41 H 4.436618 6.201645 4.705821 2.493313 4.286128 42 H 6.206921 6.988931 4.556927 5.337515 4.233827 43 H 6.830309 5.665780 6.565482 8.234404 9.341166 44 H 7.102119 8.264600 3.738348 4.569081 6.585349 45 H 7.989555 6.769666 7.381927 9.192484 11.158739 46 H 5.410835 4.803077 4.449842 5.924793 9.460721 47 H 9.690132 8.521480 8.766986 10.624894 13.251738 48 H 7.718229 7.075638 6.508847 7.981365 11.877520 41 42 43 44 45 41 H 0.000000 42 H 6.127785 0.000000 43 H 10.392868 7.468891 0.000000 44 H 5.468284 4.156282 9.291908 0.000000 45 H 11.550376 9.158381 2.244347 10.207802 0.000000 46 H 8.378453 8.120652 4.776504 7.797092 4.282069 47 H 13.082072 11.137549 4.688853 11.499850 2.448298 48 H 10.402248 10.322667 6.323706 9.440587 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473661 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900758 0.0620326 0.0603207 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4052786944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3654624848 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000001 -0.000004 -0.000003 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3394 3097. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000529 -0.000003180 -0.000002121 2 9 0.000000373 -0.000003331 -0.000000740 3 9 0.000000171 0.000000015 -0.000000485 4 8 -0.000000197 0.000001414 0.000000649 5 7 -0.000000247 -0.000001737 0.000002783 6 7 0.000000389 0.000000297 -0.000001323 7 7 -0.000001161 -0.000000111 0.000003593 8 7 -0.000000695 -0.000002094 0.000004826 9 7 -0.000000459 0.000004848 0.000000390 10 6 0.000000190 -0.000000380 -0.000000079 11 6 0.000000445 -0.000000456 -0.000001835 12 6 -0.000000076 -0.000001931 0.000001444 13 6 0.000000124 -0.000000104 -0.000000222 14 6 0.000000635 0.000000944 -0.000003093 15 6 0.000000533 -0.000001225 -0.000001687 16 6 0.000000188 -0.000001814 -0.000000285 17 6 -0.000000282 0.000001378 -0.000000021 18 6 0.000000263 -0.000000636 -0.000001462 19 6 0.000000134 -0.000001698 -0.000000727 20 6 -0.000000111 0.000001461 0.000000109 21 6 -0.000000903 -0.000002817 0.000004021 22 6 0.000000621 -0.000002589 -0.000001695 23 6 0.000000123 0.000000020 -0.000000644 24 6 0.000000187 0.000000510 -0.000000883 25 6 -0.000001029 -0.000000521 0.000005333 26 6 0.000000188 -0.000000250 -0.000001075 27 6 -0.000000089 0.000002328 -0.000000487 28 6 -0.000000009 0.000000866 -0.000000574 29 6 -0.000000233 0.000003459 -0.000000290 30 6 -0.000000130 0.000002757 -0.000000243 31 6 -0.000000071 0.000003913 0.000000003 32 1 0.000000586 -0.000001809 -0.000002318 33 1 -0.000000253 -0.000001596 0.000001640 34 1 0.000000014 -0.000003245 0.000000872 35 1 0.000000427 0.000002218 -0.000002598 36 1 0.000000594 0.000001335 -0.000003187 37 1 0.000000911 0.000000730 -0.000004425 38 1 -0.000000528 0.000001403 0.000001920 39 1 -0.000000275 0.000002572 0.000000489 40 1 0.000000401 -0.000002911 -0.000000984 41 1 -0.000000206 0.000002745 0.000000305 42 1 -0.000000417 -0.000004283 0.000003170 43 1 0.000000599 -0.000003398 -0.000001690 44 1 -0.000001362 0.000000381 0.000006237 45 1 0.000000406 -0.000001616 -0.000001387 46 1 -0.000000119 0.000002871 -0.000000570 47 1 0.000000164 0.000000358 -0.000000719 48 1 -0.000000343 0.000004909 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000081 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -1.82D-12 DEPred=-3.59D-11 R= 5.06D-02 Trust test= 5.06D-02 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.30410017D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41467 0.58533 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 -0.00000 0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 0.00000 2.26841 A6 1.95337 -0.00000 -0.00000 0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91211 0.00000 -0.00000 0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 0.00000 1.91278 A20 1.88401 -0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12574 A51 2.06683 0.00000 -0.00000 0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 0.00000 -0.00000 2.12316 A68 2.15631 -0.00000 0.00000 -0.00000 0.00000 2.15632 A69 2.10856 0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A75 2.09043 0.00000 -0.00000 0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09526 0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 -0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88952 0.00000 -0.00001 0.00000 -0.00001 -2.88953 D6 -0.81256 -0.00000 -0.00001 0.00000 -0.00001 -0.81257 D7 1.30988 -0.00000 -0.00001 0.00000 -0.00001 1.30987 D8 3.02674 0.00000 0.00001 -0.00000 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01145 0.00000 0.00001 -0.00000 0.00001 -1.01144 D11 1.06431 0.00000 0.00001 -0.00000 0.00001 1.06432 D12 3.13145 0.00000 0.00001 -0.00000 0.00001 3.13146 D13 1.97094 0.00000 0.00002 -0.00000 0.00002 1.97096 D14 -2.23648 0.00000 0.00002 -0.00000 0.00002 -2.23647 D15 -0.16934 0.00000 0.00002 -0.00000 0.00002 -0.16932 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 -0.00001 0.00000 -0.00001 -3.01607 D19 0.13199 -0.00000 -0.00001 0.00000 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13919 0.00000 0.00000 -0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 0.00000 3.13247 D26 0.01707 0.00000 -0.00000 0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D30 -0.92528 0.00000 0.00001 -0.00000 0.00001 -0.92527 D31 1.22950 0.00000 0.00001 -0.00000 0.00001 1.22951 D32 -3.00428 0.00000 0.00001 -0.00000 0.00001 -3.00427 D33 -2.98643 0.00000 0.00001 -0.00000 0.00001 -2.98643 D34 -0.83166 0.00000 0.00001 -0.00000 0.00001 -0.83165 D35 1.21775 0.00000 0.00001 -0.00000 0.00001 1.21776 D36 1.16958 0.00000 0.00001 -0.00000 0.00001 1.16959 D37 -2.95883 0.00000 0.00001 -0.00000 0.00001 -2.95882 D38 -0.90942 0.00000 0.00001 -0.00000 0.00001 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 0.00000 -0.85265 D45 -0.83357 -0.00000 0.00000 -0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00001 -0.00000 0.00001 -3.04001 D49 0.10127 0.00000 0.00001 -0.00000 0.00001 0.10127 D50 1.18377 0.00000 0.00001 -0.00000 0.00001 1.18378 D51 -1.95813 0.00000 0.00001 -0.00000 0.00001 -1.95813 D52 -0.93771 0.00000 0.00001 -0.00000 0.00001 -0.93771 D53 2.20357 0.00000 0.00001 -0.00000 0.00001 2.20358 D54 1.12644 -0.00000 0.00000 -0.00000 0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 0.00000 -0.97295 D56 -3.06702 -0.00000 0.00000 -0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 -0.00000 0.00000 -1.04233 D58 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D59 1.04740 0.00000 0.00000 -0.00000 0.00000 1.04740 D60 -3.11335 0.00000 0.00000 -0.00000 0.00000 -3.11335 D61 1.07044 0.00000 0.00000 -0.00000 0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 0.00000 -1.02362 D63 1.84479 0.00000 0.00002 -0.00000 0.00002 1.84481 D64 -1.29077 0.00000 0.00002 -0.00000 0.00002 -1.29075 D65 -2.27495 0.00000 0.00002 -0.00000 0.00002 -2.27493 D66 0.87267 0.00000 0.00002 -0.00000 0.00002 0.87269 D67 -0.18641 0.00000 0.00002 -0.00000 0.00002 -0.18639 D68 2.96121 0.00000 0.00002 -0.00000 0.00002 2.96123 D69 0.00562 0.00000 -0.00000 0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 0.00000 -0.00000 3.13874 D71 -3.13567 0.00000 -0.00000 0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13625 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 0.00000 0.00000 0.00024 D89 -3.07008 0.00000 0.00002 0.00001 0.00002 -3.07006 D90 0.07121 0.00000 0.00002 0.00001 0.00002 0.07123 D91 0.07350 0.00000 0.00002 0.00001 0.00003 0.07352 D92 -3.06839 0.00000 0.00002 0.00001 0.00003 -3.06837 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 -0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 -0.00000 -0.00000 3.13458 D112 -0.00411 0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.265071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564413 2.599778 2 9 0 -3.557545 -0.955214 1.729962 3 9 0 -6.923249 -0.957191 -1.512657 4 8 0 -0.782797 0.323032 -1.210276 5 7 0 -2.190490 1.985942 0.815552 6 7 0 1.565192 -1.041337 0.233705 7 7 0 -1.982650 2.729257 -0.292301 8 7 0 -3.806316 3.454627 0.811010 9 7 0 8.667017 0.761001 -1.745563 10 6 0 -1.503979 -0.181563 -0.113326 11 6 0 -0.863016 -1.542974 0.272749 12 6 0 -1.380928 0.814007 1.059687 13 6 0 -2.968598 -0.394081 -0.487067 14 6 0 -0.774498 -2.470701 -0.935644 15 6 0 0.493439 -1.360955 0.887045 16 6 0 -3.929607 -0.773114 0.443002 17 6 0 -3.407206 -0.213331 -1.795955 18 6 0 2.658352 -0.932574 1.061957 19 6 0 -5.260546 -0.969051 0.133863 20 6 0 -4.733947 -0.399440 -2.159456 21 6 0 -3.286296 2.421615 1.449553 22 6 0 2.399023 -1.179744 2.382811 23 6 0 -5.637141 -0.774507 -1.182868 24 6 0 3.955756 -0.572923 0.480567 25 6 0 -2.976699 3.597029 -0.247130 26 6 0 5.120961 -0.528685 1.253756 27 6 0 4.036995 -0.265482 -0.881528 28 6 0 6.333025 -0.185280 0.687634 29 6 0 5.244360 0.078545 -1.459346 30 6 0 6.401083 0.120826 -0.675777 31 6 0 7.651099 0.474165 -1.265742 32 1 0 -1.516348 -1.984669 1.025793 33 1 0 -0.338599 1.115791 1.145194 34 1 0 -1.705211 0.377035 1.998924 35 1 0 -0.101483 -2.047666 -1.677025 36 1 0 -1.756165 -2.607075 -1.386162 37 1 0 -0.393823 -3.444374 -0.632707 38 1 0 -1.026785 1.259155 -1.300714 39 1 0 -2.679452 0.074545 -2.539652 40 1 0 -5.971758 -1.258737 0.891658 41 1 0 -5.066916 -0.258349 -3.176680 42 1 0 -3.653737 1.967966 2.354741 43 1 0 3.073734 -1.158468 3.221081 44 1 0 -3.098703 4.356364 -1.001176 45 1 0 5.086031 -0.768784 2.306793 46 1 0 3.137247 -0.299773 -1.477172 47 1 0 7.227838 -0.154768 1.291995 48 1 0 5.298221 0.315140 -2.512101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433319 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518667 4.240064 6.279774 0.000000 5 N 4.941216 3.369775 6.040000 2.975038 0.000000 6 N 2.557699 5.337476 8.666631 3.075652 4.858818 7 N 5.852275 4.488337 6.284002 2.841170 1.350205 8 N 7.008602 4.511436 5.880377 4.799391 2.183564 9 N 9.328493 12.824375 15.686389 9.475090 11.222532 10 C 3.786662 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543389 2.883934 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411433 2.822548 14 C 3.954066 4.140956 6.358522 2.807211 4.993334 15 C 1.743272 4.157597 7.805694 2.977137 4.290723 16 C 5.210161 1.351983 3.580555 3.719849 3.282638 17 C 6.197008 3.606257 3.605016 2.741939 3.624524 18 C 2.533473 6.251730 9.921508 4.310580 5.664778 19 C 6.520914 2.334081 2.340032 4.850404 4.315313 20 C 7.351535 4.101266 2.349995 4.127287 4.583656 21 C 5.785894 3.399291 5.780869 4.212630 1.338865 22 C 1.710317 5.996444 10.105888 5.029174 5.791502 23 C 7.462299 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626063 11.066768 5.110340 6.666059 25 C 6.972025 4.996918 6.157738 4.057082 2.083992 26 C 4.692396 8.702022 12.365260 6.453777 7.744203 27 C 4.963133 8.060561 11.000169 4.866705 6.835975 28 C 6.063432 9.975100 13.459789 7.382097 8.796639 29 C 6.277313 9.418805 12.211728 6.037254 8.005643 30 C 6.748423 10.301442 13.394040 7.206574 8.917277 31 C 8.171208 11.689785 14.646548 8.435433 10.172223 32 H 2.788454 2.392095 6.060860 3.295995 4.032917 33 H 3.236850 3.872032 7.397232 2.524682 2.072516 34 H 3.184677 2.297470 6.429563 3.339570 2.055345 35 H 4.386800 4.974473 6.910329 2.510428 5.181398 36 H 4.820710 3.960284 5.425576 3.092557 5.111946 37 H 3.909480 4.667683 7.042286 3.831218 5.900321 38 H 5.131438 4.526939 6.302809 0.971615 2.522105 39 H 6.390502 4.478958 4.486537 2.329439 3.892290 40 H 6.938942 2.573578 2.603267 5.817683 4.983144 41 H 8.298886 5.180633 2.589078 4.749571 5.408197 42 H 5.648157 2.990750 5.848335 4.863893 2.123798 43 H 2.442509 6.799898 11.062932 6.058432 6.586800 44 H 7.925255 5.990201 6.566783 4.655632 3.121579 45 H 4.421377 8.664808 12.603432 6.928562 7.922125 46 H 4.892392 7.452218 10.082016 3.978174 6.234248 47 H 6.760356 10.823910 14.448641 8.405946 9.670291 48 H 7.097906 9.901187 12.328099 6.218809 8.363351 6 7 8 9 10 6 N 0.000000 7 N 5.203965 0.000000 8 N 7.028519 2.251491 0.000000 9 N 7.589587 10.927095 13.014443 0.000000 10 C 3.206159 2.955340 4.401934 10.344167 0.000000 11 C 2.479790 4.452508 5.824839 10.010166 1.553489 12 C 3.578292 2.420356 3.594053 10.432326 1.543457 13 C 4.636131 3.281046 4.147207 11.760338 1.526419 14 C 2.980706 5.377089 6.881296 10.012096 2.539390 15 C 1.295247 4.924603 6.456276 8.845377 2.526141 16 C 5.505322 4.074054 4.245518 12.877044 2.557949 17 C 5.434138 3.598495 4.517684 12.113576 2.540576 18 C 1.375802 6.064810 7.816805 6.845028 4.389796 19 C 6.826851 4.960212 4.705553 14.159884 3.846171 20 C 6.768929 4.565594 4.953584 13.457480 3.829727 21 C 6.083360 2.197314 1.321087 12.483913 3.520764 22 C 2.309349 6.452564 7.902797 7.752271 4.739251 23 C 7.345167 5.140503 5.021259 14.397338 4.310281 24 C 2.448499 6.838596 8.751007 5.378753 5.505868 25 C 6.509564 1.320303 1.352110 12.077437 4.057655 26 C 3.734543 7.966541 9.785657 4.820136 6.773422 27 C 2.820550 6.749206 8.844288 4.820511 5.594602 28 C 4.865297 8.865960 10.773596 3.501916 7.877829 29 C 4.202004 7.785753 9.923064 3.501748 6.886183 30 C 5.056048 8.788512 10.840468 2.586256 7.930813 31 C 6.448516 9.941939 12.019502 1.159565 9.250595 32 H 3.318610 4.916901 5.905593 10.905046 2.132824 33 H 3.018019 2.715247 4.196057 9.464854 2.150607 34 H 3.977854 3.295395 3.911183 11.034116 2.194111 35 H 2.727891 5.317447 7.084584 9.207600 2.809714 36 H 4.013342 5.451997 6.765716 10.959736 2.750785 37 H 3.219161 6.383883 7.831069 10.050992 3.485418 38 H 3.790126 2.022814 4.123744 9.716781 1.926986 39 H 5.191696 3.547340 4.890983 11.394918 2.708208 40 H 7.568737 5.763578 5.187624 15.010929 4.704396 41 H 7.498577 5.172826 5.592582 13.845869 4.699421 42 H 6.386856 3.221634 2.148615 13.041097 3.915774 43 H 3.348707 7.281846 8.626945 7.722481 5.747006 44 H 7.239615 2.096558 2.144263 12.325295 4.891237 45 H 4.094910 8.304085 9.957329 5.620079 7.044859 46 H 2.438928 6.065665 8.218538 5.636987 4.838908 47 H 5.828511 9.780629 11.619451 3.483766 8.844223 48 H 4.828559 7.985397 10.187838 3.483556 7.229852 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054120 0.000000 15 C 1.500153 2.876372 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838904 4.483979 17 C 3.538417 3.649099 1.392205 3.573095 4.871403 18 C 3.659983 4.400720 5.861060 4.259191 2.213810 19 C 4.436997 4.368968 2.443189 4.850096 5.816289 20 C 4.712473 4.803964 2.431742 4.633041 6.126275 21 C 4.793237 2.523257 3.432138 5.994418 5.376862 22 C 3.901948 4.473671 6.137168 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155918 6.497112 24 C 4.919833 5.544290 6.993925 5.289850 3.574053 25 C 5.581896 3.464025 3.998324 6.491617 6.157095 26 C 6.148101 6.641916 8.275842 6.581894 4.716049 27 C 5.193693 5.855553 7.017868 5.293050 4.109099 28 C 7.334744 7.787301 9.377831 7.640357 5.960096 29 C 6.552063 7.126070 8.283803 6.557406 5.490807 30 C 7.512328 8.003251 9.385716 7.633642 6.287952 31 C 8.884029 9.332771 10.683546 8.931511 7.696380 32 H 1.090418 2.802156 2.632062 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169271 2.625490 34 H 2.715770 1.085482 2.893253 4.193748 3.015120 35 H 2.153199 4.161219 3.517200 1.086993 2.720287 36 H 2.163796 4.222178 2.678752 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756162 3.736622 39 H 3.718254 3.897206 2.125164 3.560894 4.885709 40 H 5.153938 5.039863 3.415770 5.640869 6.466006 41 H 5.587629 5.716928 3.413998 5.323682 6.974751 42 H 4.944645 2.859099 3.758265 6.230443 5.516785 43 H 4.933407 5.329756 7.130528 5.814569 3.485204 44 H 6.436099 4.443669 4.779954 7.212145 7.011176 45 H 6.334656 6.773630 8.533646 6.910551 4.843372 46 H 4.539811 5.300006 6.186319 4.506432 3.702073 47 H 8.272116 8.666219 10.353243 8.623416 6.853540 48 H 7.012048 7.590623 8.540729 6.864695 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618893 6.743588 0.000000 19 C 1.380346 2.780320 7.973182 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410760 4.182210 6.836641 4.138275 4.804060 22 C 6.631725 7.218611 1.368576 7.985685 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887994 7.715250 1.466499 9.231324 9.083543 25 C 4.525756 4.135582 7.347436 5.119590 4.766202 26 C 9.090097 9.062551 2.502870 10.451018 10.430050 27 C 8.091898 7.500335 2.474430 9.379248 8.864562 28 C 10.282364 10.051921 3.768526 11.633221 11.429333 29 C 9.407759 8.663031 3.750569 10.676555 10.014252 30 C 10.429475 9.877702 4.258803 11.740397 11.245482 31 C 11.772352 11.092335 5.685475 13.067224 12.447943 32 H 2.762487 3.830829 4.305384 3.980708 4.797052 33 H 4.117812 4.453456 3.631039 5.440121 5.704009 34 H 2.948164 4.200765 4.651201 4.234478 5.202718 35 H 4.557799 3.782424 4.045015 5.573030 4.940558 36 H 3.381288 2.936644 5.318384 4.156235 3.786663 37 H 4.560104 4.568726 4.300791 5.513605 5.517178 38 H 3.949309 2.842514 4.895521 4.994762 4.151075 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637950 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353263 4.695436 7.065896 4.017487 5.210513 43 H 7.544071 8.250244 2.210291 8.889714 9.512423 44 H 5.393291 4.648544 8.085361 5.858492 5.160747 45 H 9.206273 9.448606 2.733142 10.574185 10.794247 46 H 7.338361 6.552783 2.660254 8.577080 7.901338 47 H 11.206772 11.074432 4.640916 12.568376 12.452176 48 H 9.750371 8.750806 4.615148 10.960740 10.063765 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761439 8.801035 0.000000 24 C 7.896424 2.531834 9.738137 0.000000 25 C 2.087146 7.657189 5.202296 8.122621 0.000000 26 C 8.912047 3.017879 11.033328 1.399100 9.211204 27 C 8.141561 3.764935 9.692203 1.398722 8.032021 28 C 9.995387 4.397607 12.129750 2.417551 10.092106 29 C 9.312560 4.943825 10.918388 2.418300 9.024135 30 C 10.181157 5.202204 12.082119 2.792497 10.010520 31 C 11.436433 6.605426 13.347036 4.219188 11.123846 32 H 4.767350 4.221319 4.829452 5.677519 5.908326 33 H 3.238322 3.780973 6.088320 4.662078 3.880036 34 H 2.642337 4.406322 5.187476 5.937540 4.126717 35 H 6.316090 4.846452 5.701634 4.826102 6.494155 36 H 5.972462 5.788612 4.296697 6.344170 6.424796 37 H 6.863821 4.692749 5.909589 5.329488 7.510078 38 H 3.744419 5.590416 5.040342 5.599571 3.221468 39 H 4.668057 7.182952 3.362987 7.318943 4.213302 40 H 4.589983 8.502926 2.156410 9.959662 5.817704 41 H 5.635144 9.353992 2.137022 9.740792 5.274013 42 H 1.077115 6.822373 4.895889 8.238509 3.143558 43 H 7.510346 1.076282 9.768394 2.937898 8.441030 44 H 3.128021 8.504402 5.727348 8.732630 1.077061 45 H 9.000521 2.719316 11.276709 2.156614 9.517902 46 H 7.565288 4.027256 8.792148 2.139464 7.353802 47 H 10.826338 5.055483 13.115514 3.397027 10.980777 48 H 9.686376 5.882193 11.069613 3.398077 9.185597 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367446 33 H 5.702884 5.016108 6.812688 6.247315 7.051894 34 H 6.926200 6.456219 8.163879 7.768222 8.540004 35 H 6.178244 4.575586 7.103731 5.757273 6.927353 36 H 7.654001 6.268844 8.694867 7.498351 8.630572 37 H 6.517118 5.458883 7.590486 6.699507 7.673542 38 H 6.893220 5.304913 7.759299 6.383281 7.540528 39 H 8.694842 6.926445 9.576410 7.997117 9.269967 40 H 11.122613 10.213025 12.353202 11.537628 12.547798 41 H 11.112816 9.388768 12.037313 10.458736 11.743649 42 H 9.189166 8.637655 10.351382 9.863737 10.662803 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824017 8.502585 10.603588 9.387032 10.406324 45 H 1.080627 3.393992 2.125358 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370160 3.318765 0.000000 34 H 9.909996 2.561308 1.772637 0.000000 35 H 8.162801 3.051400 4.246010 4.686547 0.000000 36 H 9.899756 2.502485 4.719850 4.512906 1.770738 37 H 8.970867 2.478190 4.894802 4.821658 1.768292 38 H 8.713387 4.021779 2.544920 3.482242 3.454397 39 H 10.416469 4.278502 4.487970 4.651808 3.448743 40 H 13.901063 4.516154 6.118426 4.701617 6.456057 41 H 12.881621 5.766064 6.551628 6.204164 5.486906 42 H 11.964057 4.685921 3.630337 2.540555 6.708125 43 H 6.614328 5.154682 4.596257 5.166213 5.904585 44 H 11.432397 6.842598 4.767220 5.174695 7.102936 45 H 4.570285 6.834526 5.858972 6.894103 6.664581 46 H 4.584599 5.546139 4.578442 5.999226 3.685708 47 H 2.667719 8.937572 7.673777 8.976745 8.131242 48 H 2.667347 8.015246 6.766874 8.330741 5.952899 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935357 4.792709 0.000000 39 H 3.061712 4.609048 2.381087 0.000000 40 H 4.977721 6.181752 5.966493 4.938706 0.000000 41 H 4.436614 6.201641 4.705818 2.493313 4.286128 42 H 6.206943 6.988942 4.556933 5.337543 4.233845 43 H 6.830306 5.665775 6.565500 8.234411 9.341156 44 H 7.102120 8.264602 3.738351 4.569098 6.585334 45 H 7.989548 6.769656 7.381949 9.192495 11.158734 46 H 5.410860 4.803133 4.449782 5.924776 9.460705 47 H 9.690132 8.521485 8.766991 10.624900 13.251730 48 H 7.718253 7.075693 6.508788 7.981347 11.877503 41 42 43 44 45 41 H 0.000000 42 H 6.127820 0.000000 43 H 10.392870 7.468869 0.000000 44 H 5.468296 4.156283 9.291921 0.000000 45 H 11.550383 9.158365 2.244352 10.207824 0.000000 46 H 8.378445 8.120570 4.776502 7.797003 4.282069 47 H 13.082078 11.137509 4.688855 11.499843 2.448299 48 H 10.402241 10.322574 6.323704 9.440483 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4060692665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3662530644 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 0.000001 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 -0.000003262 -0.000002014 2 9 0.000000404 -0.000003332 -0.000000815 3 9 0.000000135 0.000000012 -0.000000521 4 8 -0.000000209 0.000001352 0.000000623 5 7 -0.000000596 -0.000001768 0.000003089 6 7 0.000000322 0.000000135 -0.000001422 7 7 -0.000000748 -0.000000199 0.000003908 8 7 -0.000000912 -0.000002265 0.000005103 9 7 -0.000000431 0.000004807 0.000000383 10 6 0.000000034 -0.000000317 0.000000054 11 6 0.000000406 -0.000000599 -0.000001886 12 6 -0.000000175 -0.000001825 0.000001345 13 6 0.000000036 -0.000000215 -0.000000094 14 6 0.000000612 0.000001018 -0.000003093 15 6 0.000000457 -0.000001040 -0.000001710 16 6 0.000000163 -0.000001746 -0.000000582 17 6 -0.000000118 0.000001406 0.000000144 18 6 0.000000296 -0.000000661 -0.000001360 19 6 0.000000307 -0.000001697 -0.000000703 20 6 -0.000000135 0.000001497 0.000000019 21 6 -0.000000590 -0.000002840 0.000003610 22 6 0.000000515 -0.000002489 -0.000001619 23 6 0.000000073 -0.000000070 -0.000000355 24 6 0.000000188 0.000000509 -0.000001016 25 6 -0.000001202 -0.000000464 0.000005197 26 6 0.000000231 -0.000000201 -0.000001001 27 6 -0.000000041 0.000002330 -0.000000588 28 6 0.000000092 0.000000910 -0.000000649 29 6 -0.000000228 0.000003437 -0.000000237 30 6 -0.000000146 0.000002743 -0.000000281 31 6 -0.000000182 0.000003925 0.000000041 32 1 0.000000636 -0.000001809 -0.000002371 33 1 -0.000000245 -0.000001624 0.000001645 34 1 0.000000051 -0.000003153 0.000000762 35 1 0.000000412 0.000002195 -0.000002581 36 1 0.000000606 0.000001333 -0.000003183 37 1 0.000000911 0.000000722 -0.000004421 38 1 -0.000000514 0.000001452 0.000001899 39 1 -0.000000270 0.000002607 0.000000458 40 1 0.000000421 -0.000002918 -0.000001026 41 1 -0.000000235 0.000002766 0.000000226 42 1 -0.000000365 -0.000004185 0.000003039 43 1 0.000000592 -0.000003405 -0.000001691 44 1 -0.000001368 0.000000434 0.000006197 45 1 0.000000400 -0.000001603 -0.000001345 46 1 -0.000000064 0.000002862 -0.000000540 47 1 0.000000142 0.000000368 -0.000000710 48 1 -0.000000339 0.000004869 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006197 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000017 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -3.77D-11 DEPred=-4.27D-11 R= 8.85D-01 Trust test= 8.85D-01 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-3.50182646D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13146 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 -0.00000 -0.00000 1.97095 D14 -2.23647 0.00000 0.00000 -0.00000 -0.00000 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98643 -0.00000 0.00000 0.00000 0.00000 -2.98643 D34 -0.83165 0.00000 0.00000 0.00000 0.00000 -0.83165 D35 1.21776 -0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10127 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95813 -0.00000 0.00000 -0.00000 -0.00000 -1.95813 D52 -0.93771 0.00000 0.00000 -0.00000 -0.00000 -0.93771 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11335 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07044 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84481 -0.00000 0.00000 -0.00000 -0.00000 1.84481 D64 -1.29075 -0.00000 0.00000 -0.00000 -0.00000 -1.29075 D65 -2.27493 -0.00000 0.00000 -0.00000 -0.00000 -2.27494 D66 0.87269 -0.00000 0.00000 -0.00000 -0.00000 0.87269 D67 -0.18639 -0.00000 0.00000 -0.00000 -0.00000 -0.18640 D68 2.96123 -0.00000 0.00000 -0.00000 -0.00000 2.96123 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07006 -0.00000 0.00000 -0.00002 -0.00002 -3.07008 D90 0.07123 -0.00000 0.00000 -0.00002 -0.00002 0.07122 D91 0.07352 -0.00000 0.00000 -0.00002 -0.00002 0.07350 D92 -3.06837 -0.00000 0.00000 -0.00002 -0.00002 -3.06839 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.821235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564411 2.599774 2 9 0 -3.557545 -0.955220 1.729960 3 9 0 -6.923249 -0.957190 -1.512658 4 8 0 -0.782798 0.323038 -1.210275 5 7 0 -2.190492 1.985940 0.815559 6 7 0 1.565193 -1.041337 0.233701 7 7 0 -1.982653 2.729260 -0.292292 8 7 0 -3.806323 3.454622 0.811019 9 7 0 8.667023 0.760988 -1.745562 10 6 0 -1.503980 -0.181561 -0.113326 11 6 0 -0.863015 -1.542973 0.272745 12 6 0 -1.380929 0.814006 1.059689 13 6 0 -2.968599 -0.394079 -0.487068 14 6 0 -0.774496 -2.470695 -0.935652 15 6 0 0.493440 -1.360954 0.887041 16 6 0 -3.929607 -0.773116 0.443000 17 6 0 -3.407208 -0.213325 -1.795955 18 6 0 2.658353 -0.932572 1.061955 19 6 0 -5.260546 -0.969054 0.133862 20 6 0 -4.733948 -0.399434 -2.159456 21 6 0 -3.286301 2.421610 1.449559 22 6 0 2.399023 -1.179741 2.382809 23 6 0 -5.637141 -0.774506 -1.182868 24 6 0 3.955758 -0.572923 0.480565 25 6 0 -2.976705 3.597029 -0.247120 26 6 0 5.120958 -0.528662 1.253760 27 6 0 4.037002 -0.265508 -0.881535 28 6 0 6.333022 -0.185259 0.687640 29 6 0 5.244369 0.078516 -1.459353 30 6 0 6.401087 0.120820 -0.675777 31 6 0 7.651105 0.474156 -1.265742 32 1 0 -1.516347 -1.984670 1.025788 33 1 0 -0.338601 1.115791 1.145197 34 1 0 -1.705212 0.377031 1.998925 35 1 0 -0.101481 -2.047658 -1.677031 36 1 0 -1.756163 -2.607068 -1.386170 37 1 0 -0.393821 -3.444369 -0.632717 38 1 0 -1.026787 1.259161 -1.300710 39 1 0 -2.679454 0.074555 -2.539651 40 1 0 -5.971757 -1.258744 0.891656 41 1 0 -5.066918 -0.258340 -3.176679 42 1 0 -3.653741 1.967957 2.354746 43 1 0 3.073733 -1.158466 3.221079 44 1 0 -3.098709 4.356366 -1.001164 45 1 0 5.086023 -0.768739 2.306802 46 1 0 3.137259 -0.299816 -1.477184 47 1 0 7.227832 -0.154730 1.292005 48 1 0 5.298234 0.315090 -2.512112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518664 4.240064 6.279774 0.000000 5 N 4.941212 3.369776 6.040000 2.975038 0.000000 6 N 2.557699 5.337476 8.666632 3.075654 4.858821 7 N 5.852271 4.488338 6.284003 2.841171 1.350205 8 N 7.008597 4.511436 5.880373 4.799390 2.183564 9 N 9.328494 12.824379 15.686395 9.475097 11.222544 10 C 3.786659 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119201 6.344859 2.384906 3.809208 12 C 3.543385 2.883935 6.361715 2.398238 1.445137 13 C 4.970089 2.361557 4.124099 2.411433 2.822548 14 C 3.954068 4.140955 6.358522 2.807211 4.993334 15 C 1.743272 4.157596 7.805694 2.977137 4.290723 16 C 5.210159 1.351983 3.580555 3.719849 3.282638 17 C 6.197007 3.606257 3.605016 2.741939 3.624523 18 C 2.533473 6.251730 9.921509 4.310580 5.664779 19 C 6.520912 2.334081 2.340032 4.850405 4.315313 20 C 7.351534 4.101266 2.349995 4.127287 4.583655 21 C 5.785890 3.399291 5.780866 4.212629 1.338865 22 C 1.710317 5.996442 10.105887 5.029173 5.791499 23 C 7.462298 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626064 11.066770 5.110342 6.666063 25 C 6.972021 4.996919 6.157736 4.057082 2.083992 26 C 4.692396 8.702018 12.365259 6.453774 7.744195 27 C 4.963133 8.060568 11.000175 4.866717 6.835996 28 C 6.063432 9.975098 13.459789 7.382096 8.796634 29 C 6.277313 9.418812 12.211735 6.037266 8.005664 30 C 6.748424 10.301445 13.394044 7.206579 8.917286 31 C 8.171208 11.689789 14.646553 8.435439 10.172234 32 H 2.788454 2.392094 6.060860 3.295995 4.032917 33 H 3.236846 3.872032 7.397232 2.524681 2.072516 34 H 3.184672 2.297471 6.429563 3.339570 2.055345 35 H 4.386800 4.974473 6.910330 2.510429 5.181398 36 H 4.820712 3.960284 5.425576 3.092556 5.111945 37 H 3.909483 4.667682 7.042286 3.831218 5.900321 38 H 5.131435 4.526940 6.302810 0.971615 2.522105 39 H 6.390501 4.478958 4.486537 2.329440 3.892289 40 H 6.938940 2.573578 2.603267 5.817683 4.983144 41 H 8.298886 5.180633 2.589078 4.749571 5.408196 42 H 5.648153 2.990749 5.848332 4.863892 2.123798 43 H 2.442509 6.799896 11.062931 6.058430 6.586796 44 H 7.925250 5.990202 6.566781 4.655632 3.121579 45 H 4.421376 8.664801 12.603428 6.928554 7.922104 46 H 4.892393 7.452229 10.082025 3.978195 6.234283 47 H 6.760356 10.823906 14.448640 8.405942 9.670279 48 H 7.097907 9.901196 12.328109 6.218826 8.363382 6 7 8 9 10 6 N 0.000000 7 N 5.203968 0.000000 8 N 7.028522 2.251491 0.000000 9 N 7.589588 10.927109 13.014458 0.000000 10 C 3.206161 2.955340 4.401933 10.344172 0.000000 11 C 2.479791 4.452508 5.824838 10.010167 1.553489 12 C 3.578295 2.420356 3.594053 10.432334 1.543457 13 C 4.636132 3.281047 4.147204 11.760344 1.526419 14 C 2.980704 5.377089 6.881294 10.012094 2.539390 15 C 1.295247 4.924603 6.456276 8.845378 2.526141 16 C 5.505323 4.074055 4.245516 12.877049 2.557949 17 C 5.434140 3.598495 4.517680 12.113582 2.540576 18 C 1.375802 6.064811 7.816807 6.845029 4.389797 19 C 6.826852 4.960213 4.705551 14.159889 3.846171 20 C 6.768931 4.565595 4.953580 13.457486 3.829727 21 C 6.083363 2.197314 1.321087 12.483926 3.520763 22 C 2.309349 6.452561 7.902794 7.752271 4.739249 23 C 7.345168 5.140504 5.021255 14.397343 4.310282 24 C 2.448500 6.838600 8.751012 5.378753 5.505870 25 C 6.509567 1.320304 1.352110 12.077452 4.057654 26 C 3.734544 7.966532 9.785648 4.820136 6.773419 27 C 2.820550 6.749230 8.844312 4.820511 5.594612 28 C 4.865298 8.865955 10.773591 3.501916 7.877828 29 C 4.202004 7.785778 9.923089 3.501749 6.886193 30 C 5.056048 8.788522 10.840480 2.586257 7.930818 31 C 6.448516 9.941951 12.019515 1.159565 9.250600 32 H 3.318609 4.916901 5.905592 10.905047 2.132824 33 H 3.018022 2.715247 4.196057 9.464864 2.150607 34 H 3.977856 3.295395 3.911183 11.034123 2.194111 35 H 2.727890 5.317448 7.084583 9.207598 2.809714 36 H 4.013341 5.451997 6.765713 10.959734 2.750785 37 H 3.219159 6.383884 7.831067 10.050988 3.485418 38 H 3.790128 2.022815 4.123744 9.716791 1.926986 39 H 5.191698 3.547339 4.890979 11.394925 2.708208 40 H 7.568738 5.763580 5.187622 15.010933 4.704396 41 H 7.498578 5.172826 5.592577 13.845875 4.699421 42 H 6.386858 3.221634 2.148615 13.041109 3.915773 43 H 3.348707 7.281842 8.626942 7.722481 5.747004 44 H 7.239618 2.096558 2.144263 12.325313 4.891237 45 H 4.094911 8.304063 9.957306 5.620079 7.044852 46 H 2.438928 6.065705 8.218576 5.636987 4.838924 47 H 5.828512 9.780615 11.619438 3.483766 8.844219 48 H 4.828559 7.985433 10.187876 3.483556 7.229866 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054120 0.000000 15 C 1.500154 2.876372 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838904 4.483979 17 C 3.538417 3.649098 1.392205 3.573096 4.871403 18 C 3.659983 4.400720 5.861060 4.259190 2.213810 19 C 4.436997 4.368968 2.443189 4.850095 5.816288 20 C 4.712473 4.803964 2.431742 4.633042 6.126275 21 C 4.793236 2.523257 3.432136 5.994417 5.376862 22 C 3.901948 4.473669 6.137167 4.769692 2.429281 23 C 5.049914 5.066338 2.783879 5.155918 6.497112 24 C 4.919833 5.544293 6.993926 5.289850 3.574054 25 C 5.581896 3.464024 3.998322 6.491616 6.157095 26 C 6.148102 6.641909 8.275840 6.581899 4.716049 27 C 5.193694 5.855569 7.017876 5.293042 4.109100 28 C 7.334745 7.787297 9.377830 7.640361 5.960096 29 C 6.552064 7.126086 8.283811 6.557399 5.490808 30 C 7.512329 8.003257 9.385720 7.633641 6.287953 31 C 8.884030 9.332779 10.683551 8.931509 7.696380 32 H 1.090418 2.802156 2.632062 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169271 2.625491 34 H 2.715770 1.085482 2.893254 4.193748 3.015120 35 H 2.153199 4.161219 3.517201 1.086993 2.720286 36 H 2.163796 4.222177 2.678751 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727181 38 H 3.217846 2.427976 2.676911 3.756161 3.736622 39 H 3.718254 3.897205 2.125164 3.560896 4.885709 40 H 5.153938 5.039864 3.415770 5.640869 6.466006 41 H 5.587630 5.716927 3.413998 5.323684 6.974751 42 H 4.944644 2.859099 3.758262 6.230442 5.516785 43 H 4.933407 5.329753 7.130527 5.814570 3.485204 44 H 6.436099 4.443669 4.779953 7.212144 7.011176 45 H 6.334657 6.773613 8.533640 6.910560 4.843373 46 H 4.539811 5.300033 6.186333 4.506418 3.702074 47 H 8.272117 8.666210 10.353240 8.623422 6.853540 48 H 7.012049 7.590646 8.540741 6.864684 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618893 6.743589 0.000000 19 C 1.380346 2.780320 7.973182 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182207 6.836642 4.138273 4.804057 22 C 6.631724 7.218611 1.368576 7.985684 8.492369 23 C 2.357779 2.379790 8.595315 1.383275 1.382085 24 C 7.887995 7.715252 1.466499 9.231325 9.083545 25 C 4.525755 4.135580 7.347437 5.119589 4.766199 26 C 9.090094 9.062550 2.502870 10.451016 10.430049 27 C 8.091905 7.500343 2.474430 9.379254 8.864570 28 C 10.282363 10.051921 3.768526 11.633221 11.429334 29 C 9.407766 8.663040 3.750570 10.676562 10.014260 30 C 10.429479 9.877707 4.258803 11.740401 11.245487 31 C 11.772356 11.092341 5.685475 13.067228 12.447948 32 H 2.762486 3.830829 4.305384 3.980708 4.797052 33 H 4.117812 4.453456 3.631040 5.440121 5.704009 34 H 2.948165 4.200765 4.651201 4.234478 5.202718 35 H 4.557800 3.782426 4.045014 5.573030 4.940559 36 H 3.381287 2.936644 5.318383 4.156235 3.786664 37 H 4.560103 4.568727 4.300791 5.513604 5.517179 38 H 3.949309 2.842514 4.895522 4.994763 4.151076 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637950 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079593 42 H 3.353261 4.695432 7.065897 4.017484 5.210509 43 H 7.544070 8.250243 2.210291 8.889713 9.512422 44 H 5.393291 4.648542 8.085362 5.858491 5.160745 45 H 9.206267 9.448601 2.733143 10.574180 10.794243 46 H 7.338373 6.552796 2.660255 8.577090 7.901349 47 H 11.206768 11.074430 4.640916 12.568373 12.452175 48 H 9.750382 8.750819 4.615148 10.960750 10.063777 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761437 8.801034 0.000000 24 C 7.896428 2.531834 9.738139 0.000000 25 C 2.087146 7.657186 5.202294 8.122626 0.000000 26 C 8.912039 3.017878 11.033327 1.399100 9.211195 27 C 8.141583 3.764936 9.692210 1.398722 8.032046 28 C 9.995382 4.397607 12.129750 2.417551 10.092101 29 C 9.312582 4.943826 10.918396 2.418300 9.024162 30 C 10.181167 5.202204 12.082123 2.792498 10.010532 31 C 11.436445 6.605427 13.347041 4.219189 11.123860 32 H 4.767350 4.221319 4.829452 5.677519 5.908325 33 H 3.238322 3.780970 6.088320 4.662082 3.880036 34 H 2.642337 4.406319 5.187477 5.937542 4.126718 35 H 6.316090 4.846452 5.701635 4.826101 6.494155 36 H 5.972460 5.788613 4.296698 6.344169 6.424794 37 H 6.863819 4.692751 5.909589 5.329487 7.510077 38 H 3.744419 5.590414 5.040343 5.599573 3.221468 39 H 4.668054 7.182952 3.362987 7.318946 4.213299 40 H 4.589982 8.502925 2.156410 9.959663 5.817704 41 H 5.635140 9.353992 2.137023 9.740794 5.274010 42 H 1.077115 6.822371 4.895885 8.238513 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441027 44 H 3.128021 8.504399 5.727347 8.732635 1.077061 45 H 9.000499 2.719314 11.276705 2.156614 9.517879 46 H 7.565322 4.027257 8.792158 2.139464 7.353843 47 H 10.826326 5.055482 13.115512 3.397027 10.980763 48 H 9.686408 5.882194 11.069623 3.398077 9.185637 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798952 6.118258 8.060076 7.492659 8.367447 33 H 5.702876 5.016128 6.812683 6.247334 7.051901 34 H 6.926193 6.456232 8.163875 7.768235 8.540009 35 H 6.178249 4.575578 7.103734 5.757266 6.927351 36 H 7.654005 6.268838 8.694870 7.498345 8.630571 37 H 6.517126 5.458871 7.590492 6.699495 7.673539 38 H 6.893214 5.304930 7.759296 6.383298 7.540535 39 H 8.694841 6.926455 9.576411 7.997127 9.269972 40 H 11.122610 10.213030 12.353201 11.537634 12.547801 41 H 11.112816 9.388775 12.037314 10.458744 11.743654 42 H 9.189158 8.637674 10.351378 9.863757 10.662811 43 H 2.908285 4.307749 4.241275 5.305490 5.281415 44 H 9.824007 8.502612 10.603583 9.387060 10.406337 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370168 3.318765 0.000000 34 H 9.910002 2.561308 1.772637 0.000000 35 H 8.162799 3.051400 4.246011 4.686547 0.000000 36 H 9.899754 2.502485 4.719850 4.512906 1.770738 37 H 8.970863 2.478189 4.894802 4.821658 1.768292 38 H 8.713395 4.021779 2.544920 3.482242 3.454397 39 H 10.416476 4.278502 4.487970 4.651808 3.448745 40 H 13.901067 4.516153 6.118426 4.701618 6.456057 41 H 12.881627 5.766065 6.551628 6.204163 5.486909 42 H 11.964067 4.685920 3.630337 2.540555 6.708125 43 H 6.614329 5.154682 4.596254 5.166210 5.904585 44 H 11.432412 6.842598 4.767220 5.174695 7.102935 45 H 4.570285 6.834528 5.858952 6.894088 6.664590 46 H 4.584599 5.546138 4.578474 5.999248 3.685692 47 H 2.667719 8.937573 7.673766 8.976736 8.131248 48 H 2.667347 8.015245 6.766901 8.330760 5.952887 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935356 4.792709 0.000000 39 H 3.061713 4.609050 2.381087 0.000000 40 H 4.977721 6.181750 5.966494 4.938706 0.000000 41 H 4.436614 6.201642 4.705819 2.493312 4.286128 42 H 6.206941 6.988940 4.556933 5.337540 4.233843 43 H 6.830307 5.665777 6.565497 8.234410 9.341154 44 H 7.102118 8.264602 3.738351 4.569095 6.585334 45 H 7.989556 6.769672 7.381935 9.192491 11.158729 46 H 5.410848 4.803110 4.449812 5.924790 9.460714 47 H 9.690137 8.521495 8.766983 10.624899 13.251727 48 H 7.718243 7.075674 6.508814 7.981361 11.877512 41 42 43 44 45 41 H 0.000000 42 H 6.127816 0.000000 43 H 10.392869 7.468866 0.000000 44 H 5.468292 4.156282 9.291918 0.000000 45 H 11.550380 9.158344 2.244348 10.207799 0.000000 46 H 8.378456 8.120601 4.776503 7.797046 4.282069 47 H 13.082077 11.137497 4.688854 11.499829 2.448299 48 H 10.402252 10.322603 6.323706 9.440526 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900752 0.0620328 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4059227736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3661065703 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1613 989. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000609 -0.000003220 -0.000002040 2 9 0.000000404 -0.000003347 -0.000000798 3 9 0.000000101 0.000000007 -0.000000524 4 8 -0.000000247 0.000001413 0.000000620 5 7 -0.000000405 -0.000001709 0.000002829 6 7 0.000000294 0.000000166 -0.000001340 7 7 -0.000001007 -0.000000130 0.000003876 8 7 -0.000000932 -0.000002074 0.000004973 9 7 -0.000000422 0.000004834 0.000000382 10 6 0.000000039 -0.000000290 -0.000000000 11 6 0.000000477 -0.000000623 -0.000001824 12 6 -0.000000129 -0.000001855 0.000001373 13 6 0.000000087 -0.000000186 -0.000000192 14 6 0.000000596 0.000001011 -0.000003083 15 6 0.000000451 -0.000001081 -0.000001734 16 6 0.000000307 -0.000001723 -0.000000460 17 6 -0.000000184 0.000001393 0.000000103 18 6 0.000000374 -0.000000632 -0.000001354 19 6 0.000000161 -0.000001715 -0.000000699 20 6 -0.000000063 0.000001501 0.000000049 21 6 -0.000000693 -0.000002900 0.000003759 22 6 0.000000562 -0.000002512 -0.000001717 23 6 0.000000122 -0.000000035 -0.000000490 24 6 0.000000173 0.000000480 -0.000000918 25 6 -0.000000970 -0.000000632 0.000005237 26 6 0.000000203 -0.000000205 -0.000001077 27 6 -0.000000050 0.000002331 -0.000000530 28 6 0.000000043 0.000000876 -0.000000618 29 6 -0.000000204 0.000003471 -0.000000276 30 6 -0.000000151 0.000002736 -0.000000237 31 6 -0.000000175 0.000003906 0.000000028 32 1 0.000000623 -0.000001816 -0.000002366 33 1 -0.000000248 -0.000001628 0.000001646 34 1 0.000000022 -0.000003181 0.000000822 35 1 0.000000416 0.000002205 -0.000002593 36 1 0.000000593 0.000001330 -0.000003192 37 1 0.000000912 0.000000723 -0.000004422 38 1 -0.000000511 0.000001410 0.000001906 39 1 -0.000000278 0.000002593 0.000000487 40 1 0.000000409 -0.000002921 -0.000000987 41 1 -0.000000230 0.000002753 0.000000268 42 1 -0.000000418 -0.000004237 0.000003146 43 1 0.000000596 -0.000003413 -0.000001686 44 1 -0.000001381 0.000000415 0.000006234 45 1 0.000000404 -0.000001618 -0.000001364 46 1 -0.000000083 0.000002881 -0.000000561 47 1 0.000000144 0.000000356 -0.000000728 48 1 -0.000000338 0.000004891 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000032 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 4.05D-11 DEPred=-1.82D-12 R=-2.22D+01 Trust test=-2.22D+01 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-1.83972750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00001 0.00001 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00001 0.00001 3.13147 D13 1.97095 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13919 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98643 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83165 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95813 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93771 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12644 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04233 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11335 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07044 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84481 0.00000 0.00000 0.00002 0.00002 1.84482 D64 -1.29075 0.00000 0.00000 0.00002 0.00002 -1.29074 D65 -2.27494 0.00000 0.00000 0.00002 0.00002 -2.27492 D66 0.87269 0.00000 0.00000 0.00002 0.00002 0.87270 D67 -0.18640 0.00000 0.00000 0.00002 0.00002 -0.18638 D68 2.96123 0.00000 0.00000 0.00002 0.00002 2.96124 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07008 0.00000 0.00000 0.00004 0.00004 -3.07004 D90 0.07122 0.00000 0.00000 0.00004 0.00004 0.07126 D91 0.07350 0.00000 0.00000 0.00004 0.00004 0.07355 D92 -3.06839 0.00000 0.00000 0.00004 0.00004 -3.06834 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00739 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.102565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564432 2.599777 2 9 0 -3.557543 -0.955196 1.729968 3 9 0 -6.923254 -0.957184 -1.512643 4 8 0 -0.782796 0.323015 -1.210287 5 7 0 -2.190476 1.985942 0.815538 6 7 0 1.565189 -1.041341 0.233707 7 7 0 -1.982642 2.729248 -0.292322 8 7 0 -3.806292 3.454638 0.811000 9 7 0 8.667004 0.761038 -1.745553 10 6 0 -1.503977 -0.181571 -0.113331 11 6 0 -0.863019 -1.542982 0.272750 12 6 0 -1.380918 0.814005 1.059676 13 6 0 -2.968598 -0.394084 -0.487067 14 6 0 -0.774503 -2.470714 -0.935640 15 6 0 0.493436 -1.360965 0.887046 16 6 0 -3.929607 -0.773105 0.443007 17 6 0 -3.407208 -0.213345 -1.795956 18 6 0 2.658349 -0.932582 1.061959 19 6 0 -5.260547 -0.969037 0.133873 20 6 0 -4.733951 -0.399450 -2.159453 21 6 0 -3.286274 2.421627 1.449545 22 6 0 2.399021 -1.179761 2.382812 23 6 0 -5.637144 -0.774504 -1.182858 24 6 0 3.955751 -0.572924 0.480571 25 6 0 -2.976683 3.597028 -0.247148 26 6 0 5.120961 -0.528712 1.253753 27 6 0 4.036982 -0.265447 -0.881517 28 6 0 6.333023 -0.185297 0.687634 29 6 0 5.244346 0.078590 -1.459333 30 6 0 6.401074 0.120845 -0.675770 31 6 0 7.651088 0.474194 -1.265734 32 1 0 -1.516353 -1.984671 1.025796 33 1 0 -0.338588 1.115785 1.145177 34 1 0 -1.705200 0.377040 1.998916 35 1 0 -0.101485 -2.047685 -1.677022 36 1 0 -1.756170 -2.607087 -1.386158 37 1 0 -0.393832 -3.444388 -0.632698 38 1 0 -1.026783 1.259138 -1.300730 39 1 0 -2.679454 0.074521 -2.539657 40 1 0 -5.971759 -1.258713 0.891673 41 1 0 -5.066921 -0.258367 -3.176677 42 1 0 -3.653710 1.967987 2.354740 43 1 0 3.073733 -1.158488 3.221082 44 1 0 -3.098689 4.356358 -1.001198 45 1 0 5.086036 -0.768841 2.306784 46 1 0 3.137231 -0.299718 -1.477155 47 1 0 7.227841 -0.154807 1.291989 48 1 0 5.298201 0.315213 -2.512082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433319 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518675 4.240064 6.279773 0.000000 5 N 4.941226 3.369769 6.040000 2.975038 0.000000 6 N 2.557699 5.337471 8.666630 3.075649 4.858805 7 N 5.852288 4.488330 6.283997 2.841169 1.350205 8 N 7.008609 4.511432 5.880386 4.799394 2.183564 9 N 9.328493 12.824362 15.686385 9.475078 11.222497 10 C 3.786667 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384907 3.809208 12 C 3.543398 2.883932 6.361716 2.398238 1.445137 13 C 4.970093 2.361557 4.124099 2.411432 2.822548 14 C 3.954062 4.140963 6.358526 2.807210 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290720 16 C 5.210161 1.351983 3.580556 3.719849 3.282635 17 C 6.197010 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251724 9.921507 4.310581 5.664769 19 C 6.520912 2.334081 2.340032 4.850404 4.315311 20 C 7.351535 4.101266 2.349995 4.127286 4.583659 21 C 5.785900 3.399288 5.780878 4.212633 1.338865 22 C 1.710317 5.996440 10.105886 5.029181 5.791503 23 C 7.462298 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626055 11.066766 5.110336 6.666041 25 C 6.972037 4.996912 6.157738 4.057084 2.083992 26 C 4.692397 8.702017 12.365260 6.453781 7.744200 27 C 4.963131 8.060547 11.000164 4.866687 6.835933 28 C 6.063433 9.975094 13.459788 7.382098 8.796628 29 C 6.277312 9.418790 12.211722 6.037236 8.005599 30 C 6.748423 10.301431 13.394037 7.206564 8.917248 31 C 8.171208 11.689773 14.646544 8.435422 10.172190 32 H 2.788452 2.392099 6.060857 3.295996 4.032917 33 H 3.236865 3.872030 7.397232 2.524681 2.072517 34 H 3.184682 2.297468 6.429564 3.339570 2.055345 35 H 4.386795 4.974479 6.910336 2.510428 5.181397 36 H 4.820706 3.960294 5.425582 3.092553 5.111947 37 H 3.909471 4.667690 7.042289 3.831217 5.900321 38 H 5.131450 4.526937 6.302806 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329439 3.892296 40 H 6.938940 2.573578 2.603267 5.817683 4.983140 41 H 8.298886 5.180634 2.589078 4.749571 5.408201 42 H 5.648159 2.990750 5.848350 4.863896 2.123798 43 H 2.442509 6.799894 11.062930 6.058440 6.586802 44 H 7.925267 5.990194 6.566780 4.655634 3.121579 45 H 4.421377 8.664809 12.603434 6.928574 7.922138 46 H 4.892390 7.452200 10.082008 3.978144 6.234191 47 H 6.760357 10.823906 14.448642 8.405950 9.670289 48 H 7.097905 9.901168 12.328091 6.218783 8.363293 6 7 8 9 10 6 N 0.000000 7 N 5.203955 0.000000 8 N 7.028506 2.251491 0.000000 9 N 7.589586 10.927062 13.014398 0.000000 10 C 3.206154 2.955338 4.401938 10.344154 0.000000 11 C 2.479790 4.452506 5.824842 10.010165 1.553489 12 C 3.578279 2.420356 3.594054 10.432298 1.543457 13 C 4.636127 3.281043 4.147213 11.760328 1.526419 14 C 2.980710 5.377087 6.881301 10.012104 2.539390 15 C 1.295247 4.924603 6.456274 8.845376 2.526140 16 C 5.505319 4.074047 4.245519 12.877034 2.557949 17 C 5.434137 3.598494 4.517697 12.113569 2.540576 18 C 1.375802 6.064806 7.816794 6.845028 4.389793 19 C 6.826849 4.960204 4.705557 14.159876 3.846171 20 C 6.768928 4.565592 4.953598 13.457475 3.829727 21 C 6.083346 2.197314 1.321087 12.483872 3.520767 22 C 2.309349 6.452571 7.902795 7.752271 4.739253 23 C 7.345166 5.140498 5.021268 14.397332 4.310281 24 C 2.448499 6.838582 8.750986 5.378753 5.505862 25 C 6.509554 1.320303 1.352110 12.077397 4.057656 26 C 3.734542 7.966545 9.785651 4.820136 6.773422 27 C 2.820550 6.749165 8.844241 4.820511 5.594585 28 C 4.865296 8.865955 10.773581 3.501916 7.877825 29 C 4.202003 7.785709 9.923012 3.501749 6.886166 30 C 5.056047 8.788486 10.840432 2.586257 7.930802 31 C 6.448515 9.941909 12.019460 1.159565 9.250583 32 H 3.318610 4.916899 5.905595 10.905047 2.132823 33 H 3.018002 2.715250 4.196056 9.464821 2.150606 34 H 3.977840 3.295395 3.911182 11.034089 2.194111 35 H 2.727895 5.317446 7.084589 9.207607 2.809714 36 H 4.013346 5.451994 6.765723 10.959744 2.750785 37 H 3.219170 6.383882 7.831073 10.051010 3.485418 38 H 3.790122 2.022814 4.123747 9.716763 1.926986 39 H 5.191694 3.547342 4.890998 11.394912 2.708207 40 H 7.568735 5.763570 5.187624 15.010921 4.704396 41 H 7.498576 5.172826 5.592599 13.845866 4.699421 42 H 6.386841 3.221634 2.148615 13.041055 3.915778 43 H 3.348707 7.281855 8.626944 7.722482 5.747008 44 H 7.239606 2.096557 2.144263 12.325255 4.891238 45 H 4.094908 8.304107 9.957342 5.620079 7.044865 46 H 2.438928 6.065604 8.218476 5.636988 4.838883 47 H 5.828510 9.780634 11.619446 3.483766 8.844223 48 H 4.828559 7.985335 10.187770 3.483556 7.229829 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483978 17 C 3.538415 3.649100 1.392205 3.573094 4.871402 18 C 3.659983 4.400710 5.861057 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850102 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432145 5.994423 5.376859 22 C 3.901948 4.473671 6.137168 4.769690 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544273 6.993920 5.289855 3.574053 25 C 5.581897 3.464025 3.998325 6.491619 6.157095 26 C 6.148100 6.641912 8.275842 6.581893 4.716048 27 C 5.193693 5.855518 7.017855 5.293064 4.109099 28 C 7.334743 7.787291 9.377828 7.640358 5.960095 29 C 6.552062 7.126034 8.283790 6.557419 5.490807 30 C 7.512327 8.003226 9.385708 7.633650 6.287951 31 C 8.884028 9.332745 10.683537 8.931519 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893254 4.193747 3.015115 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718251 3.897208 2.125164 3.560890 4.885708 40 H 5.153940 5.039862 3.415770 5.640877 6.466005 41 H 5.587627 5.716930 3.413997 5.323682 6.974750 42 H 4.944648 2.859099 3.758274 6.230449 5.516780 43 H 4.933407 5.329757 7.130529 5.814567 3.485204 44 H 6.436100 4.443670 4.779953 7.212146 7.011177 45 H 6.334655 6.773638 8.533650 6.910543 4.843371 46 H 4.539810 5.299958 6.186301 4.506454 3.702072 47 H 8.272115 8.666215 10.353244 8.623413 6.853539 48 H 7.012048 7.590578 8.540712 6.864714 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743587 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410764 4.182222 6.836628 4.138280 4.804073 22 C 6.631723 7.218613 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715247 1.466499 9.231320 9.083542 25 C 4.525752 4.135589 7.347429 5.119586 4.766207 26 C 9.090095 9.062553 2.502870 10.451016 10.430051 27 C 8.091886 7.500326 2.474429 9.379239 8.864555 28 C 10.282360 10.051921 3.768525 11.633218 11.429333 29 C 9.407747 8.663021 3.750569 10.676545 10.014245 30 C 10.429466 9.877697 4.258803 11.740391 11.245478 31 C 11.772343 11.092329 5.685475 13.067217 12.447939 32 H 2.762487 3.830824 4.305384 3.980707 4.797048 33 H 4.117811 4.453457 3.631027 5.440120 5.704010 34 H 2.948164 4.200767 4.651188 4.234478 5.202720 35 H 4.557806 3.782427 4.045016 5.573037 4.940562 36 H 3.381296 2.936642 5.318385 4.156244 3.786663 37 H 4.560109 4.568724 4.300795 5.513611 5.517178 38 H 3.949306 2.842513 4.895522 4.994759 4.151073 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353270 4.695450 7.065880 4.017498 5.210529 43 H 7.544069 8.250246 2.210291 8.889711 9.512423 44 H 5.393287 4.648549 8.085356 5.858486 5.160751 45 H 9.206275 9.448611 2.733142 10.574186 10.794251 46 H 7.338345 6.552769 2.660253 8.577067 7.901327 47 H 11.206770 11.074434 4.640916 12.568375 12.452178 48 H 9.750355 8.750792 4.615148 10.960728 10.063755 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761449 8.801034 0.000000 24 C 7.896402 2.531834 9.738135 0.000000 25 C 2.087147 7.657193 5.202296 8.122605 0.000000 26 C 8.912039 3.017879 11.033328 1.399100 9.211205 27 C 8.141517 3.764935 9.692196 1.398722 8.031976 28 C 9.995370 4.397608 12.129749 2.417550 10.092097 29 C 9.312512 4.943825 10.918381 2.418300 9.024086 30 C 10.181123 5.202204 12.082114 2.792497 10.010489 31 C 11.436394 6.605427 13.347031 4.219188 11.123809 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780976 6.088320 4.662058 3.880037 34 H 2.642336 4.406318 5.187478 5.937522 4.126717 35 H 6.316094 4.846450 5.701641 4.826105 6.494158 36 H 5.972470 5.788610 4.296703 6.344174 6.424798 37 H 6.863824 4.692746 5.909592 5.329498 7.510080 38 H 3.744422 5.590425 5.040339 5.599565 3.221470 39 H 4.668070 7.182955 3.362987 7.318942 4.213312 40 H 4.589985 8.502923 2.156410 9.959657 5.817698 41 H 5.635158 9.353993 2.137022 9.740791 5.274021 42 H 1.077115 6.822365 4.895903 8.238485 3.143558 43 H 7.510342 1.076282 9.768393 2.937898 8.441035 44 H 3.128021 8.504408 5.727346 8.732616 1.077061 45 H 9.000529 2.719317 11.276712 2.156614 9.517921 46 H 7.565230 4.027255 8.792138 2.139464 7.353740 47 H 10.826330 5.055484 13.115515 3.397027 10.980779 48 H 9.686314 5.882192 11.069602 3.398077 9.185529 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702880 5.016065 6.812675 6.247271 7.051864 34 H 6.926192 6.456186 8.163866 7.768188 8.539979 35 H 6.178242 4.575600 7.103730 5.757287 6.927359 36 H 7.653999 6.268856 8.694867 7.498362 8.630579 37 H 6.517117 5.458910 7.590489 6.699534 7.673558 38 H 6.893226 5.304887 7.759300 6.383253 7.540514 39 H 8.694845 6.926437 9.576411 7.997107 9.269962 40 H 11.122610 10.213015 12.353198 11.537618 12.547791 41 H 11.112819 9.388763 12.037315 10.458730 11.743647 42 H 9.189153 8.637611 10.351362 9.863690 10.662766 43 H 2.908289 4.307747 4.241277 5.305488 5.281415 44 H 9.824020 8.502541 10.603583 9.386981 10.406294 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370128 3.318767 0.000000 34 H 9.909970 2.561310 1.772637 0.000000 35 H 8.162808 3.051400 4.246006 4.686545 0.000000 36 H 9.899763 2.502486 4.719849 4.512908 1.770738 37 H 8.970885 2.478190 4.894800 4.821658 1.768292 38 H 8.713370 4.021779 2.544922 3.482243 3.454396 39 H 10.416464 4.278497 4.487972 4.651810 3.448742 40 H 13.901055 4.516154 6.118425 4.701617 6.456065 41 H 12.881619 5.766059 6.551630 6.204166 5.486910 42 H 11.964017 4.685925 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596262 5.166210 5.904583 44 H 11.432361 6.842598 4.767221 5.174695 7.102938 45 H 4.570285 6.834524 5.858984 6.894107 6.664573 46 H 4.584599 5.546140 4.578383 5.999184 3.685732 47 H 2.667720 8.937571 7.673773 8.976737 8.131238 48 H 2.667347 8.015248 6.766820 8.330699 5.952918 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061705 4.609043 2.381088 0.000000 40 H 4.977732 6.181759 5.966489 4.938706 0.000000 41 H 4.436611 6.201638 4.705817 2.493313 4.286128 42 H 6.206954 6.988947 4.556937 5.337557 4.233853 43 H 6.830304 5.665771 6.565511 8.234414 9.341151 44 H 7.102120 8.264604 3.738353 4.569107 6.585326 45 H 7.989540 6.769643 7.381966 9.192502 11.158734 46 H 5.410878 4.803172 4.449738 5.924760 9.460693 47 H 9.690129 8.521482 8.766998 10.624904 13.251728 48 H 7.718270 7.075728 6.508748 7.981333 11.877491 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392871 7.468860 0.000000 44 H 5.468302 4.156283 9.291930 0.000000 45 H 11.550388 9.158367 2.244356 10.207847 0.000000 46 H 8.378436 8.120516 4.776499 7.796940 4.282069 47 H 13.082082 11.137496 4.688858 11.499849 2.448299 48 H 10.402232 10.322516 6.323703 9.440412 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065281366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667119376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000710 -0.000003356 -0.000001933 2 9 0.000000396 -0.000003323 -0.000000922 3 9 0.000000109 0.000000006 -0.000000537 4 8 -0.000000194 0.000001327 0.000000654 5 7 -0.000000744 -0.000001794 0.000003272 6 7 0.000000321 0.000000074 -0.000001401 7 7 -0.000000545 -0.000000254 0.000004020 8 7 -0.000000946 -0.000002379 0.000005224 9 7 -0.000000475 0.000004788 0.000000408 10 6 -0.000000053 -0.000000269 0.000000016 11 6 0.000000384 -0.000000647 -0.000001857 12 6 -0.000000232 -0.000001763 0.000001251 13 6 -0.000000049 -0.000000281 -0.000000002 14 6 0.000000603 0.000001023 -0.000003107 15 6 0.000000484 -0.000000935 -0.000001761 16 6 0.000000154 -0.000001745 -0.000000650 17 6 -0.000000031 0.000001416 0.000000228 18 6 0.000000261 -0.000000691 -0.000001403 19 6 0.000000451 -0.000001684 -0.000000655 20 6 -0.000000167 0.000001512 -0.000000036 21 6 -0.000000480 -0.000002804 0.000003422 22 6 0.000000496 -0.000002400 -0.000001621 23 6 0.000000042 -0.000000099 -0.000000254 24 6 0.000000185 0.000000502 -0.000001048 25 6 -0.000001353 -0.000000395 0.000005157 26 6 0.000000187 -0.000000184 -0.000000985 27 6 -0.000000012 0.000002316 -0.000000598 28 6 0.000000130 0.000000905 -0.000000539 29 6 -0.000000344 0.000003414 -0.000000284 30 6 -0.000000260 0.000002707 -0.000000282 31 6 0.000000011 0.000003990 -0.000000052 32 1 0.000000660 -0.000001804 -0.000002405 33 1 -0.000000232 -0.000001630 0.000001653 34 1 0.000000062 -0.000003131 0.000000743 35 1 0.000000417 0.000002193 -0.000002582 36 1 0.000000610 0.000001339 -0.000003176 37 1 0.000000908 0.000000725 -0.000004418 38 1 -0.000000506 0.000001452 0.000001897 39 1 -0.000000267 0.000002619 0.000000442 40 1 0.000000419 -0.000002919 -0.000001050 41 1 -0.000000248 0.000002773 0.000000191 42 1 -0.000000321 -0.000004133 0.000002974 43 1 0.000000587 -0.000003405 -0.000001674 44 1 -0.000001358 0.000000443 0.000006187 45 1 0.000000410 -0.000001578 -0.000001336 46 1 -0.000000024 0.000002845 -0.000000528 47 1 0.000000159 0.000000393 -0.000000708 48 1 -0.000000315 0.000004842 0.000000064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006187 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000061 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= -1.36D-11 DEPred=-1.10D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-7.06643035D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31154 0.68846 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002258 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 0.00000 3.29431 R2 3.23203 -0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 -0.00000 0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 -0.00000 1.98686 A37 2.11709 0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 -0.00000 2.09396 A45 2.00004 0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 -0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 -0.00001 0.00000 -0.00001 1.97096 D14 -2.23646 0.00000 -0.00001 0.00000 -0.00001 -2.23646 D15 -0.16931 -0.00000 -0.00001 0.00000 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 -0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 -0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 -0.00000 0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 -0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 -0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D58 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 -0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 -0.00000 0.00000 0.00000 -1.02362 D63 1.84482 -0.00000 -0.00001 0.00000 -0.00001 1.84481 D64 -1.29074 -0.00000 -0.00001 0.00000 -0.00001 -1.29075 D65 -2.27492 -0.00000 -0.00001 0.00000 -0.00001 -2.27493 D66 0.87270 -0.00000 -0.00001 0.00000 -0.00001 0.87269 D67 -0.18638 -0.00000 -0.00001 0.00000 -0.00001 -0.18639 D68 2.96124 -0.00000 -0.00001 0.00000 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07004 -0.00000 -0.00003 -0.00000 -0.00003 -3.07007 D90 0.07126 -0.00000 -0.00003 -0.00000 -0.00003 0.07123 D91 0.07355 -0.00000 -0.00003 -0.00000 -0.00003 0.07351 D92 -3.06834 -0.00000 -0.00003 -0.00000 -0.00003 -3.06838 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 -0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.514925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564423 2.599773 2 9 0 -3.557543 -0.955210 1.729964 3 9 0 -6.923253 -0.957185 -1.512648 4 8 0 -0.782798 0.323027 -1.210282 5 7 0 -2.190484 1.985940 0.815550 6 7 0 1.565191 -1.041339 0.233702 7 7 0 -1.982648 2.729254 -0.292305 8 7 0 -3.806307 3.454629 0.811013 9 7 0 8.667016 0.761012 -1.745555 10 6 0 -1.503979 -0.181566 -0.113329 11 6 0 -0.863017 -1.542978 0.272745 12 6 0 -1.380923 0.814005 1.059682 13 6 0 -2.968599 -0.394081 -0.487068 14 6 0 -0.774499 -2.470704 -0.935649 15 6 0 0.493438 -1.360960 0.887041 16 6 0 -3.929607 -0.773111 0.443004 17 6 0 -3.407210 -0.213333 -1.795955 18 6 0 2.658350 -0.932577 1.061956 19 6 0 -5.260547 -0.969046 0.133868 20 6 0 -4.733951 -0.399440 -2.159453 21 6 0 -3.286286 2.421617 1.449555 22 6 0 2.399021 -1.179752 2.382809 23 6 0 -5.637144 -0.774503 -1.182862 24 6 0 3.955754 -0.572924 0.480567 25 6 0 -2.976694 3.597028 -0.247131 26 6 0 5.120957 -0.528677 1.253759 27 6 0 4.036995 -0.265488 -0.881529 28 6 0 6.333021 -0.185268 0.687640 29 6 0 5.244361 0.078541 -1.459345 30 6 0 6.401081 0.120832 -0.675772 31 6 0 7.651098 0.474174 -1.265736 32 1 0 -1.516350 -1.984672 1.025788 33 1 0 -0.338594 1.115787 1.145186 34 1 0 -1.705205 0.377034 1.998920 35 1 0 -0.101483 -2.047670 -1.677029 36 1 0 -1.756166 -2.607075 -1.386168 37 1 0 -0.393827 -3.444378 -0.632712 38 1 0 -1.026786 1.259151 -1.300720 39 1 0 -2.679456 0.074541 -2.539654 40 1 0 -5.971758 -1.258729 0.891666 41 1 0 -5.066922 -0.258350 -3.176677 42 1 0 -3.653724 1.967970 2.354745 43 1 0 3.073732 -1.158479 3.221079 44 1 0 -3.098700 4.356363 -1.001177 45 1 0 5.086025 -0.768770 2.306798 46 1 0 3.137250 -0.299786 -1.477175 47 1 0 7.227832 -0.154749 1.292003 48 1 0 5.298224 0.315132 -2.512101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433315 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518670 4.240064 6.279774 0.000000 5 N 4.941218 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337473 8.666632 3.075653 4.858813 7 N 5.852279 4.488334 6.284000 2.841170 1.350205 8 N 7.008602 4.511434 5.880379 4.799392 2.183564 9 N 9.328494 12.824370 15.686393 9.475090 11.222522 10 C 3.786663 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543391 2.883934 6.361715 2.398238 1.445137 13 C 4.970090 2.361557 4.124099 2.411433 2.822548 14 C 3.954065 4.140959 6.358525 2.807210 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210159 1.351983 3.580555 3.719849 3.282637 17 C 6.197008 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251726 9.921508 4.310581 5.664773 19 C 6.520910 2.334081 2.340032 4.850404 4.315312 20 C 7.351534 4.101266 2.349995 4.127287 4.583657 21 C 5.785894 3.399290 5.780872 4.212631 1.338865 22 C 1.710317 5.996439 10.105886 5.029177 5.791500 23 C 7.462297 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626058 11.066769 5.110340 6.666051 25 C 6.972028 4.996916 6.157737 4.057083 2.083992 26 C 4.692396 8.702015 12.365259 6.453776 7.744191 27 C 4.963133 8.060559 11.000173 4.866707 6.835971 28 C 6.063432 9.975094 13.459789 7.382097 8.796626 29 C 6.277313 9.418803 12.211732 6.037256 8.005638 30 C 6.748423 10.301438 13.394042 7.206574 8.917267 31 C 8.171208 11.689781 14.646551 8.435433 10.172213 32 H 2.788453 2.392096 6.060858 3.295995 4.032917 33 H 3.236855 3.872031 7.397232 2.524681 2.072516 34 H 3.184676 2.297470 6.429563 3.339570 2.055345 35 H 4.386798 4.974477 6.910335 2.510428 5.181398 36 H 4.820709 3.960290 5.425580 3.092553 5.111946 37 H 3.909477 4.667686 7.042288 3.831217 5.900321 38 H 5.131443 4.526938 6.302808 0.971615 2.522105 39 H 6.390502 4.478958 4.486537 2.329439 3.892292 40 H 6.938938 2.573578 2.603267 5.817683 4.983142 41 H 8.298885 5.180634 2.589078 4.749571 5.408198 42 H 5.648154 2.990750 5.848341 4.863894 2.123798 43 H 2.442509 6.799893 11.062929 6.058435 6.586798 44 H 7.925258 5.990198 6.566780 4.655633 3.121579 45 H 4.421376 8.664800 12.603429 6.928561 7.922110 46 H 4.892392 7.452219 10.082021 3.978179 6.234250 47 H 6.760356 10.823902 14.448640 8.405945 9.670276 48 H 7.097907 9.901186 12.328106 6.218812 8.363348 6 7 8 9 10 6 N 0.000000 7 N 5.203962 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589588 10.927088 13.014430 0.000000 10 C 3.206158 2.955339 4.401935 10.344165 0.000000 11 C 2.479791 4.452507 5.824840 10.010166 1.553489 12 C 3.578286 2.420356 3.594054 10.432317 1.543457 13 C 4.636130 3.281045 4.147209 11.760338 1.526419 14 C 2.980707 5.377088 6.881298 10.012100 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505321 4.074051 4.245518 12.877042 2.557949 17 C 5.434139 3.598494 4.517688 12.113579 2.540576 18 C 1.375802 6.064808 7.816799 6.845029 4.389795 19 C 6.826851 4.960208 4.705554 14.159884 3.846171 20 C 6.768931 4.565593 4.953589 13.457484 3.829727 21 C 6.083354 2.197314 1.321087 12.483900 3.520765 22 C 2.309349 6.452565 7.902793 7.752271 4.739251 23 C 7.345167 5.140501 5.021261 14.397340 4.310281 24 C 2.448499 6.838591 8.750998 5.378753 5.505866 25 C 6.509561 1.320303 1.352110 12.077427 4.057655 26 C 3.734543 7.966532 9.785642 4.820136 6.773419 27 C 2.820550 6.749205 8.844284 4.820512 5.594602 28 C 4.865297 8.865950 10.773580 3.501916 7.877825 29 C 4.202004 7.785751 9.923058 3.501749 6.886183 30 C 5.056048 8.788505 10.840457 2.586257 7.930811 31 C 6.448516 9.941932 12.019489 1.159565 9.250593 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018012 2.715248 4.196057 9.464843 2.150607 34 H 3.977847 3.295395 3.911182 11.034106 2.194111 35 H 2.727893 5.317447 7.084587 9.207603 2.809715 36 H 4.013343 5.451995 6.765719 10.959740 2.750785 37 H 3.219165 6.383883 7.831070 10.051000 3.485418 38 H 3.790126 2.022814 4.123746 9.716780 1.926986 39 H 5.191698 3.547341 4.890988 11.394922 2.708208 40 H 7.568736 5.763575 5.187623 15.010928 4.704396 41 H 7.498579 5.172826 5.592587 13.845875 4.699421 42 H 6.386849 3.221634 2.148615 13.041082 3.915776 43 H 3.348707 7.281848 8.626941 7.722481 5.747006 44 H 7.239613 2.096557 2.144263 12.325287 4.891237 45 H 4.094910 8.304074 9.957311 5.620079 7.044855 46 H 2.438928 6.065670 8.218541 5.636988 4.838910 47 H 5.828512 9.780616 11.619432 3.483766 8.844219 48 H 4.828559 7.985397 10.187836 3.483556 7.229853 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065129 1.390048 3.838907 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432141 5.994420 5.376861 22 C 3.901948 4.473669 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544283 6.993924 5.289853 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157095 26 C 6.148101 6.641905 8.275839 6.581899 4.716049 27 C 5.193693 5.855548 7.017869 5.293051 4.109099 28 C 7.334745 7.787290 9.377829 7.640362 5.960096 29 C 6.552063 7.126065 8.283804 6.557407 5.490807 30 C 7.512328 8.003242 9.385715 7.633646 6.287952 31 C 8.884030 9.332763 10.683546 8.931515 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161218 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678753 1.088685 3.432347 37 H 2.157618 4.687471 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885709 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587628 5.716928 3.413998 5.323683 6.974751 42 H 4.944646 2.859099 3.758269 6.230446 5.516782 43 H 4.933407 5.329754 7.130527 5.814568 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334657 6.773617 8.533642 6.910556 4.843372 46 H 4.539811 5.300005 6.186323 4.506430 3.702073 47 H 8.272117 8.666206 10.353240 8.623421 6.853540 48 H 7.012049 7.590620 8.540732 6.864695 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410762 4.182215 6.836634 4.138276 4.804065 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715251 1.466499 9.231323 9.083545 25 C 4.525754 4.135584 7.347433 5.119587 4.766203 26 C 9.090093 9.062551 2.502870 10.451014 10.430050 27 C 8.091898 7.500339 2.474430 9.379249 8.864566 28 C 10.282360 10.051921 3.768526 11.633219 11.429334 29 C 9.407759 8.663035 3.750569 10.676556 10.014257 30 C 10.429473 9.877704 4.258803 11.740397 11.245485 31 C 11.772351 11.092338 5.685475 13.067224 12.447947 32 H 2.762486 3.830826 4.305384 3.980707 4.797050 33 H 4.117811 4.453457 3.631033 5.440121 5.704009 34 H 2.948164 4.200766 4.651193 4.234478 5.202719 35 H 4.557804 3.782428 4.045015 5.573035 4.940562 36 H 3.381293 2.936643 5.318385 4.156240 3.786664 37 H 4.560106 4.568726 4.300794 5.513608 5.517178 38 H 3.949308 2.842514 4.895523 4.994761 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353266 4.695441 7.065887 4.017492 5.210519 43 H 7.544068 8.250244 2.210291 8.889710 9.512422 44 H 5.393289 4.648545 8.085359 5.858488 5.160747 45 H 9.206268 9.448604 2.733142 10.574180 10.794245 46 H 7.338364 6.552789 2.660254 8.577083 7.901344 47 H 11.206767 11.074432 4.640916 12.568372 12.452176 48 H 9.750373 8.750812 4.615148 10.960743 10.063772 21 22 23 24 25 21 C 0.000000 22 C 6.794376 0.000000 23 C 4.761443 8.801033 0.000000 24 C 7.896415 2.531834 9.738138 0.000000 25 C 2.087146 7.657189 5.202295 8.122616 0.000000 26 C 8.912032 3.017878 11.033326 1.399100 9.211193 27 C 8.141556 3.764936 9.692206 1.398722 8.032020 28 C 9.995370 4.397607 12.129749 2.417551 10.092094 29 C 9.312553 4.943825 10.918392 2.418300 9.024133 30 C 10.181145 5.202204 12.082120 2.792497 10.010512 31 C 11.436420 6.605427 13.347038 4.219189 11.123837 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780972 6.088320 4.662069 3.880036 34 H 2.642337 4.406317 5.187477 5.937531 4.126717 35 H 6.316093 4.846451 5.701640 4.826103 6.494156 36 H 5.972466 5.788612 4.296701 6.344172 6.424796 37 H 6.863822 4.692750 5.909591 5.329494 7.510078 38 H 3.744420 5.590420 5.040341 5.599571 3.221469 39 H 4.668062 7.182954 3.362987 7.318946 4.213305 40 H 4.589983 8.502922 2.156410 9.959660 5.817701 41 H 5.635149 9.353992 2.137023 9.740795 5.274015 42 H 1.077115 6.822365 4.895894 8.238497 3.143558 43 H 7.510341 1.076282 9.768392 2.937897 8.441030 44 H 3.128021 8.504403 5.727346 8.732626 1.077061 45 H 9.000502 2.719315 11.276706 2.156614 9.517888 46 H 7.565289 4.027257 8.792153 2.139464 7.353807 47 H 10.826319 5.055483 13.115512 3.397027 10.980762 48 H 9.686372 5.882193 11.069618 3.398077 9.185598 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702872 5.016102 6.812674 6.247307 7.051882 34 H 6.926187 6.456213 8.163866 7.768215 8.539994 35 H 6.178248 4.575587 7.103734 5.757275 6.927356 36 H 7.654005 6.268845 8.694871 7.498352 8.630575 37 H 6.517126 5.458886 7.590495 6.699511 7.673549 38 H 6.893217 5.304915 7.759296 6.383282 7.540527 39 H 8.694844 6.926451 9.576412 7.997122 9.269971 40 H 11.122608 10.213025 12.353198 11.537628 12.547796 41 H 11.112818 9.388773 12.037316 10.458742 11.743654 42 H 9.189148 8.637648 10.351364 9.863729 10.662789 43 H 2.908286 4.307749 4.241275 5.305490 5.281415 44 H 9.824007 8.502586 10.603578 9.387030 10.406318 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370149 3.318767 0.000000 34 H 9.909986 2.561310 1.772637 0.000000 35 H 8.162804 3.051400 4.246008 4.686546 0.000000 36 H 9.899759 2.502486 4.719849 4.512907 1.770738 37 H 8.970875 2.478189 4.894801 4.821658 1.768292 38 H 8.713385 4.021779 2.544921 3.482242 3.454397 39 H 10.416474 4.278499 4.487971 4.651809 3.448745 40 H 13.901062 4.516153 6.118426 4.701617 6.456063 41 H 12.881627 5.766062 6.551629 6.204165 5.486911 42 H 11.964042 4.685923 3.630336 2.540554 6.708128 43 H 6.614329 5.154682 4.596257 5.166208 5.904584 44 H 11.432390 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834527 5.858957 6.894088 6.664585 46 H 4.584599 5.546139 4.578440 5.999224 3.685706 47 H 2.667720 8.937573 7.673762 8.976730 8.131246 48 H 2.667347 8.015246 6.766868 8.330735 5.952899 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061708 4.609047 2.381087 0.000000 40 H 4.977728 6.181755 5.966491 4.938706 0.000000 41 H 4.436613 6.201640 4.705818 2.493313 4.286128 42 H 6.206948 6.988944 4.556935 5.337548 4.233849 43 H 6.830306 5.665775 6.565504 8.234413 9.341151 44 H 7.102118 8.264602 3.738352 4.569100 6.585330 45 H 7.989552 6.769666 7.381944 9.192495 11.158728 46 H 5.410858 4.803132 4.449788 5.924783 9.460708 47 H 9.690136 8.521495 8.766987 10.624902 13.251725 48 H 7.718253 7.075695 6.508791 7.981354 11.877506 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392870 7.468860 0.000000 44 H 5.468297 4.156283 9.291923 0.000000 45 H 11.550383 9.158343 2.244350 10.207811 0.000000 46 H 8.378452 8.120569 4.776502 7.797010 4.282069 47 H 13.082080 11.137487 4.688855 11.499829 2.448299 48 H 10.402249 10.322569 6.323705 9.440485 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4061830717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3663668712 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2278 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3401. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2883 1146. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000652 -0.000003257 -0.000002027 2 9 0.000000415 -0.000003349 -0.000000772 3 9 0.000000132 0.000000010 -0.000000513 4 8 -0.000000244 0.000001386 0.000000641 5 7 -0.000000368 -0.000001705 0.000002787 6 7 0.000000283 0.000000137 -0.000001381 7 7 -0.000000972 -0.000000112 0.000003946 8 7 -0.000000990 -0.000002080 0.000005018 9 7 -0.000000403 0.000004832 0.000000374 10 6 0.000000040 -0.000000269 0.000000008 11 6 0.000000484 -0.000000630 -0.000001828 12 6 -0.000000153 -0.000001856 0.000001354 13 6 0.000000100 -0.000000191 -0.000000192 14 6 0.000000599 0.000001026 -0.000003092 15 6 0.000000396 -0.000001050 -0.000001731 16 6 0.000000252 -0.000001731 -0.000000510 17 6 -0.000000191 0.000001396 0.000000095 18 6 0.000000402 -0.000000646 -0.000001324 19 6 0.000000173 -0.000001713 -0.000000711 20 6 -0.000000072 0.000001498 0.000000067 21 6 -0.000000708 -0.000002876 0.000003745 22 6 0.000000538 -0.000002477 -0.000001698 23 6 0.000000103 -0.000000041 -0.000000470 24 6 0.000000178 0.000000484 -0.000000943 25 6 -0.000000945 -0.000000690 0.000005210 26 6 0.000000210 -0.000000201 -0.000001079 27 6 -0.000000050 0.000002329 -0.000000534 28 6 0.000000070 0.000000883 -0.000000638 29 6 -0.000000204 0.000003477 -0.000000271 30 6 -0.000000129 0.000002736 -0.000000229 31 6 -0.000000236 0.000003899 0.000000053 32 1 0.000000630 -0.000001814 -0.000002377 33 1 -0.000000255 -0.000001628 0.000001649 34 1 0.000000030 -0.000003169 0.000000807 35 1 0.000000413 0.000002198 -0.000002588 36 1 0.000000596 0.000001333 -0.000003188 37 1 0.000000911 0.000000721 -0.000004421 38 1 -0.000000507 0.000001425 0.000001908 39 1 -0.000000280 0.000002592 0.000000489 40 1 0.000000414 -0.000002918 -0.000000998 41 1 -0.000000232 0.000002754 0.000000258 42 1 -0.000000407 -0.000004227 0.000003145 43 1 0.000000588 -0.000003414 -0.000001688 44 1 -0.000001388 0.000000426 0.000006226 45 1 0.000000408 -0.000001626 -0.000001358 46 1 -0.000000074 0.000002886 -0.000000557 47 1 0.000000136 0.000000348 -0.000000735 48 1 -0.000000339 0.000004893 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000032 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -2.50D-11 DEPred=-2.51D-11 R= 9.95D-01 Trust test= 9.95D-01 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-1.87429188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65043 0.34957 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 0.00000 2.73091 R9 2.53009 0.00000 -0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 -0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 0.00000 2.49649 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 -0.00000 0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 -0.00000 0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 -0.00000 0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 0.00000 -0.00000 0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 0.00000 -0.00000 2.07361 A74 2.10055 -0.00000 0.00000 -0.00000 0.00000 2.10055 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 -0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 -0.00000 0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 -0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 -0.00000 0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 -0.00000 0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 -0.00000 0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 -0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 -0.00000 0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 -0.00000 0.00000 -3.04001 D49 0.10128 0.00000 0.00000 -0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 -0.00000 -0.00000 0.00000 0.00000 -1.04233 D58 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D59 1.04740 -0.00000 -0.00000 0.00000 0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 0.00000 0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 0.00000 0.00000 -1.02362 D63 1.84481 0.00000 0.00000 -0.00000 0.00000 1.84482 D64 -1.29075 0.00000 0.00000 -0.00000 0.00000 -1.29074 D65 -2.27493 0.00000 0.00000 -0.00000 0.00000 -2.27493 D66 0.87269 0.00000 0.00000 -0.00000 0.00000 0.87270 D67 -0.18639 0.00000 0.00000 -0.00000 0.00000 -0.18639 D68 2.96123 0.00000 0.00000 -0.00000 0.00000 2.96124 D69 0.00562 0.00000 -0.00000 0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 0.00000 0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13944 0.00000 0.00000 -0.00000 0.00000 -3.13944 D87 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07007 0.00000 0.00001 0.00000 0.00001 -3.07006 D90 0.07123 0.00000 0.00001 0.00000 0.00001 0.07124 D91 0.07351 0.00000 0.00001 0.00000 0.00001 0.07353 D92 -3.06838 0.00000 0.00001 0.00000 0.00001 -3.06836 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 -0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.820212D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564426 2.599775 2 9 0 -3.557543 -0.955206 1.729965 3 9 0 -6.923253 -0.957185 -1.512647 4 8 0 -0.782797 0.323024 -1.210283 5 7 0 -2.190481 1.985941 0.815546 6 7 0 1.565190 -1.041340 0.233704 7 7 0 -1.982645 2.729253 -0.292310 8 7 0 -3.806303 3.454631 0.811007 9 7 0 8.667012 0.761020 -1.745555 10 6 0 -1.503978 -0.181567 -0.113330 11 6 0 -0.863018 -1.542979 0.272747 12 6 0 -1.380922 0.814005 1.059680 13 6 0 -2.968599 -0.394082 -0.487067 14 6 0 -0.774500 -2.470707 -0.935646 15 6 0 0.493437 -1.360961 0.887043 16 6 0 -3.929607 -0.773109 0.443005 17 6 0 -3.407209 -0.213336 -1.795955 18 6 0 2.658350 -0.932579 1.061957 19 6 0 -5.260547 -0.969043 0.133870 20 6 0 -4.733951 -0.399443 -2.159453 21 6 0 -3.286283 2.421620 1.449551 22 6 0 2.399022 -1.179755 2.382810 23 6 0 -5.637144 -0.774504 -1.182861 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976691 3.597028 -0.247137 26 6 0 5.120959 -0.528690 1.253757 27 6 0 4.036991 -0.265474 -0.881525 28 6 0 6.333022 -0.185279 0.687637 29 6 0 5.244356 0.078558 -1.459341 30 6 0 6.401079 0.120836 -0.675772 31 6 0 7.651095 0.474180 -1.265736 32 1 0 -1.516351 -1.984672 1.025791 33 1 0 -0.338592 1.115787 1.145184 34 1 0 -1.705204 0.377036 1.998919 35 1 0 -0.101483 -2.047674 -1.677026 36 1 0 -1.756167 -2.607079 -1.386165 37 1 0 -0.393829 -3.444381 -0.632707 38 1 0 -1.026785 1.259147 -1.300723 39 1 0 -2.679455 0.074535 -2.539655 40 1 0 -5.971758 -1.258725 0.891668 41 1 0 -5.066921 -0.258355 -3.176677 42 1 0 -3.653721 1.967975 2.354742 43 1 0 3.073732 -1.158481 3.221080 44 1 0 -3.098696 4.356361 -1.001185 45 1 0 5.086029 -0.768795 2.306792 46 1 0 3.137243 -0.299762 -1.477168 47 1 0 7.227836 -0.154770 1.291998 48 1 0 5.298216 0.315160 -2.512095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433317 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941221 3.369772 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075652 4.858811 7 N 5.852282 4.488333 6.284000 2.841170 1.350205 8 N 7.008605 4.511433 5.880380 4.799392 2.183564 9 N 9.328494 12.824368 15.686390 9.475086 11.222514 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543393 2.883933 6.361716 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140960 6.358525 2.807210 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664772 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785897 3.399289 5.780873 4.212631 1.338865 22 C 1.710317 5.996439 10.105886 5.029178 5.791501 23 C 7.462297 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626057 11.066768 5.110339 6.666048 25 C 6.972031 4.996915 6.157737 4.057083 2.083992 26 C 4.692396 8.702016 12.365260 6.453778 7.744195 27 C 4.963132 8.060555 11.000170 4.866700 6.835959 28 C 6.063432 9.975094 13.459789 7.382097 8.796628 29 C 6.277313 9.418799 12.211729 6.037249 8.005625 30 C 6.748423 10.301436 13.394040 7.206571 8.917262 31 C 8.171208 11.689779 14.646549 8.435429 10.172206 32 H 2.788453 2.392097 6.060858 3.295995 4.032917 33 H 3.236858 3.872031 7.397232 2.524681 2.072516 34 H 3.184678 2.297469 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910335 2.510428 5.181398 36 H 4.820708 3.960291 5.425580 3.092553 5.111946 37 H 3.909476 4.667686 7.042288 3.831217 5.900321 38 H 5.131445 4.526938 6.302807 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329439 3.892293 40 H 6.938939 2.573578 2.603267 5.817683 4.983142 41 H 8.298886 5.180634 2.589078 4.749571 5.408199 42 H 5.648157 2.990750 5.848342 4.863894 2.123798 43 H 2.442509 6.799893 11.062930 6.058436 6.586799 44 H 7.925261 5.990197 6.566780 4.655633 3.121579 45 H 4.421377 8.664803 12.603431 6.928565 7.922121 46 H 4.892391 7.452212 10.082016 3.978166 6.234230 47 H 6.760356 10.823904 14.448641 8.405947 9.670282 48 H 7.097906 9.901180 12.328100 6.218802 8.363330 6 7 8 9 10 6 N 0.000000 7 N 5.203960 0.000000 8 N 7.028512 2.251491 0.000000 9 N 7.589587 10.927079 13.014421 0.000000 10 C 3.206157 2.955339 4.401936 10.344161 0.000000 11 C 2.479791 4.452507 5.824840 10.010166 1.553489 12 C 3.578284 2.420356 3.594054 10.432311 1.543457 13 C 4.636129 3.281045 4.147209 11.760335 1.526419 14 C 2.980708 5.377088 6.881298 10.012101 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074050 4.245517 12.877040 2.557949 17 C 5.434139 3.598494 4.517689 12.113576 2.540576 18 C 1.375802 6.064807 7.816798 6.845029 4.389795 19 C 6.826850 4.960208 4.705554 14.159882 3.846171 20 C 6.768930 4.565593 4.953590 13.457481 3.829727 21 C 6.083352 2.197314 1.321087 12.483892 3.520765 22 C 2.309349 6.452566 7.902794 7.752271 4.739251 23 C 7.345167 5.140501 5.021262 14.397338 4.310281 24 C 2.448499 6.838588 8.750995 5.378753 5.505865 25 C 6.509559 1.320303 1.352110 12.077418 4.057655 26 C 3.734543 7.966537 9.785647 4.820136 6.773420 27 C 2.820550 6.749191 8.844270 4.820512 5.594596 28 C 4.865297 8.865952 10.773583 3.501916 7.877826 29 C 4.202004 7.785737 9.923043 3.501749 6.886177 30 C 5.056048 8.788499 10.840450 2.586257 7.930808 31 C 6.448516 9.941924 12.019481 1.159565 9.250590 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018009 2.715248 4.196057 9.464837 2.150606 34 H 3.977845 3.295395 3.911182 11.034101 2.194111 35 H 2.727893 5.317447 7.084587 9.207604 2.809715 36 H 4.013344 5.451995 6.765719 10.959741 2.750785 37 H 3.219166 6.383883 7.831070 10.051003 3.485418 38 H 3.790124 2.022814 4.123746 9.716774 1.926986 39 H 5.191697 3.547341 4.890989 11.394919 2.708208 40 H 7.568736 5.763574 5.187622 15.010926 4.704396 41 H 7.498578 5.172826 5.592589 13.845872 4.699421 42 H 6.386847 3.221634 2.148615 13.041075 3.915776 43 H 3.348707 7.281850 8.626943 7.722482 5.747006 44 H 7.239611 2.096557 2.144263 12.325277 4.891237 45 H 4.094910 8.304086 9.957323 5.620079 7.044859 46 H 2.438928 6.065647 8.218519 5.636988 4.838901 47 H 5.828511 9.780623 11.619439 3.483766 8.844221 48 H 4.828559 7.985376 10.187814 3.483556 7.229845 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838908 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400713 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432141 5.994421 5.376860 22 C 3.901948 4.473670 6.137168 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544280 6.993923 5.289853 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157095 26 C 6.148101 6.641908 8.275840 6.581896 4.716048 27 C 5.193693 5.855538 7.017864 5.293055 4.109099 28 C 7.334744 7.787291 9.377829 7.640360 5.960095 29 C 6.552063 7.126055 8.283799 6.557411 5.490807 30 C 7.512328 8.003237 9.385713 7.633647 6.287952 31 C 8.884029 9.332758 10.683543 8.931516 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678753 1.088685 3.432347 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944646 2.859099 3.758269 6.230446 5.516782 43 H 4.933407 5.329755 7.130528 5.814568 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334656 6.773625 8.533645 6.910551 4.843372 46 H 4.539810 5.299989 6.186315 4.506438 3.702073 47 H 8.272116 8.666210 10.353242 8.623418 6.853540 48 H 7.012048 7.590606 8.540725 6.864702 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410761 4.182216 6.836633 4.138276 4.804065 22 C 6.631723 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715250 1.466499 9.231322 9.083544 25 C 4.525753 4.135585 7.347432 5.119587 4.766203 26 C 9.090094 9.062552 2.502870 10.451015 10.430051 27 C 8.091894 7.500334 2.474429 9.379245 8.864562 28 C 10.282360 10.051921 3.768526 11.633219 11.429334 29 C 9.407755 8.663030 3.750569 10.676553 10.014252 30 C 10.429471 9.877702 4.258803 11.740395 11.245483 31 C 11.772348 11.092335 5.685475 13.067222 12.447944 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631031 5.440121 5.704010 34 H 2.948164 4.200766 4.651192 4.234478 5.202719 35 H 4.557804 3.782428 4.045015 5.573035 4.940562 36 H 3.381293 2.936642 5.318385 4.156241 3.786664 37 H 4.560107 4.568725 4.300795 5.513608 5.517178 38 H 3.949307 2.842514 4.895522 4.994760 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353266 4.695442 7.065886 4.017492 5.210520 43 H 7.544069 8.250245 2.210291 8.889711 9.512423 44 H 5.393288 4.648545 8.085358 5.858488 5.160747 45 H 9.206271 9.448607 2.733142 10.574182 10.794248 46 H 7.338357 6.552782 2.660254 8.577077 7.901338 47 H 11.206768 11.074433 4.640916 12.568373 12.452177 48 H 9.750367 8.750805 4.615148 10.960738 10.063766 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761443 8.801034 0.000000 24 C 7.896412 2.531834 9.738137 0.000000 25 C 2.087146 7.657190 5.202295 8.122613 0.000000 26 C 8.912036 3.017878 11.033327 1.399100 9.211198 27 C 8.141544 3.764935 9.692203 1.398722 8.032005 28 C 9.995372 4.397607 12.129749 2.417551 10.092096 29 C 9.312540 4.943825 10.918388 2.418300 9.024117 30 C 10.181139 5.202204 12.082118 2.792497 10.010505 31 C 11.436413 6.605427 13.347036 4.219189 11.123828 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780973 6.088320 4.662066 3.880037 34 H 2.642337 4.406318 5.187477 5.937529 4.126717 35 H 6.316093 4.846451 5.701640 4.826104 6.494156 36 H 5.972466 5.788611 4.296701 6.344172 6.424796 37 H 6.863822 4.692749 5.909591 5.329495 7.510078 38 H 3.744420 5.590421 5.040341 5.599569 3.221469 39 H 4.668063 7.182954 3.362987 7.318944 4.213306 40 H 4.589983 8.502923 2.156410 9.959659 5.817700 41 H 5.635150 9.353993 2.137022 9.740794 5.274016 42 H 1.077115 6.822366 4.895895 8.238495 3.143558 43 H 7.510342 1.076282 9.768393 2.937898 8.441032 44 H 3.128021 8.504405 5.727346 8.732623 1.077061 45 H 9.000513 2.719316 11.276709 2.156614 9.517901 46 H 7.565269 4.027256 8.792148 2.139464 7.353784 47 H 10.826325 5.055483 13.115513 3.397027 10.980769 48 H 9.686353 5.882193 11.069612 3.398078 9.185574 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702875 5.016090 6.812676 6.247296 7.051877 34 H 6.926190 6.456204 8.163867 7.768207 8.539990 35 H 6.178245 4.575591 7.103732 5.757278 6.927356 36 H 7.654003 6.268848 8.694869 7.498355 8.630576 37 H 6.517123 5.458894 7.590493 6.699519 7.673552 38 H 6.893220 5.304905 7.759297 6.383272 7.540522 39 H 8.694844 6.926446 9.576412 7.997117 9.269968 40 H 11.122609 10.213022 12.353199 11.537625 12.547794 41 H 11.112818 9.388770 12.037316 10.458738 11.743651 42 H 9.189152 8.637637 10.351366 9.863717 10.662783 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824012 8.502571 10.603580 9.387014 10.406310 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370143 3.318767 0.000000 34 H 9.909982 2.561310 1.772637 0.000000 35 H 8.162805 3.051400 4.246007 4.686546 0.000000 36 H 9.899760 2.502486 4.719849 4.512907 1.770738 37 H 8.970878 2.478189 4.894801 4.821658 1.768292 38 H 8.713380 4.021779 2.544921 3.482242 3.454397 39 H 10.416470 4.278499 4.487971 4.651809 3.448744 40 H 13.901060 4.516154 6.118426 4.701617 6.456063 41 H 12.881624 5.766061 6.551629 6.204165 5.486911 42 H 11.964036 4.685923 3.630335 2.540554 6.708128 43 H 6.614329 5.154682 4.596259 5.166209 5.904583 44 H 11.432380 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858968 6.894096 6.664581 46 H 4.584599 5.546139 4.578421 5.999211 3.685715 47 H 2.667720 8.937572 7.673767 8.976734 8.131243 48 H 2.667347 8.015247 6.766853 8.330724 5.952905 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061707 4.609046 2.381088 0.000000 40 H 4.977729 6.181756 5.966491 4.938706 0.000000 41 H 4.436612 6.201640 4.705818 2.493313 4.286128 42 H 6.206949 6.988944 4.556935 5.337549 4.233848 43 H 6.830305 5.665774 6.565506 8.234413 9.341151 44 H 7.102118 8.264602 3.738352 4.569101 6.585329 45 H 7.989548 6.769658 7.381952 9.192497 11.158731 46 H 5.410865 4.803146 4.449771 5.924775 9.460703 47 H 9.690133 8.521490 8.766991 10.624903 13.251726 48 H 7.718259 7.075706 6.508776 7.981347 11.877501 41 42 43 44 45 41 H 0.000000 42 H 6.127828 0.000000 43 H 10.392871 7.468862 0.000000 44 H 5.468298 4.156283 9.291925 0.000000 45 H 11.550385 9.158354 2.244352 10.207824 0.000000 46 H 8.378446 8.120552 4.776501 7.796985 4.282069 47 H 13.082081 11.137493 4.688856 11.499837 2.448299 48 H 10.402243 10.322552 6.323704 9.440460 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900748 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4062923697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664761689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1777. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3274. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3120 2889. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000654 -0.000003255 -0.000002022 2 9 0.000000404 -0.000003342 -0.000000816 3 9 0.000000116 0.000000009 -0.000000524 4 8 -0.000000234 0.000001380 0.000000634 5 7 -0.000000478 -0.000001724 0.000002925 6 7 0.000000272 0.000000134 -0.000001394 7 7 -0.000000876 -0.000000170 0.000003950 8 7 -0.000000952 -0.000002159 0.000005048 9 7 -0.000000348 0.000004839 0.000000348 10 6 0.000000019 -0.000000283 0.000000016 11 6 0.000000456 -0.000000616 -0.000001830 12 6 -0.000000172 -0.000001821 0.000001340 13 6 0.000000052 -0.000000210 -0.000000143 14 6 0.000000604 0.000001015 -0.000003092 15 6 0.000000434 -0.000001048 -0.000001738 16 6 0.000000246 -0.000001732 -0.000000535 17 6 -0.000000141 0.000001402 0.000000142 18 6 0.000000345 -0.000000655 -0.000001334 19 6 0.000000247 -0.000001709 -0.000000689 20 6 -0.000000094 0.000001504 0.000000030 21 6 -0.000000629 -0.000002887 0.000003674 22 6 0.000000524 -0.000002487 -0.000001658 23 6 0.000000088 -0.000000055 -0.000000421 24 6 0.000000173 0.000000494 -0.000000976 25 6 -0.000001066 -0.000000570 0.000005197 26 6 0.000000278 -0.000000181 -0.000001039 27 6 -0.000000006 0.000002340 -0.000000610 28 6 0.000000101 0.000000940 -0.000000788 29 6 -0.000000075 0.000003456 -0.000000183 30 6 -0.000000056 0.000002759 -0.000000299 31 6 -0.000000516 0.000003826 0.000000189 32 1 0.000000637 -0.000001810 -0.000002379 33 1 -0.000000252 -0.000001629 0.000001649 34 1 0.000000038 -0.000003166 0.000000791 35 1 0.000000415 0.000002199 -0.000002590 36 1 0.000000600 0.000001334 -0.000003185 37 1 0.000000911 0.000000723 -0.000004423 38 1 -0.000000507 0.000001427 0.000001904 39 1 -0.000000277 0.000002602 0.000000475 40 1 0.000000414 -0.000002921 -0.000001009 41 1 -0.000000237 0.000002761 0.000000244 42 1 -0.000000393 -0.000004208 0.000003099 43 1 0.000000597 -0.000003409 -0.000001681 44 1 -0.000001376 0.000000427 0.000006219 45 1 0.000000393 -0.000001605 -0.000001334 46 1 -0.000000085 0.000002859 -0.000000555 47 1 0.000000104 0.000000366 -0.000000723 48 1 -0.000000354 0.000004857 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006219 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000020 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 4.68D-11 DEPred=-4.82D-12 R=-9.72D+00 Trust test=-9.72D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-4.61957479D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 -0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84482 -0.00000 0.00000 -0.00000 -0.00000 1.84481 D64 -1.29074 -0.00000 0.00000 -0.00000 -0.00000 -1.29075 D65 -2.27493 -0.00000 0.00000 -0.00000 -0.00000 -2.27493 D66 0.87270 -0.00000 0.00000 -0.00000 -0.00000 0.87269 D67 -0.18639 -0.00000 0.00000 -0.00000 -0.00000 -0.18639 D68 2.96124 0.00000 0.00000 -0.00000 -0.00000 2.96123 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07006 -0.00000 0.00000 -0.00002 -0.00002 -3.07008 D90 0.07124 -0.00000 0.00000 -0.00002 -0.00002 0.07121 D91 0.07353 -0.00000 0.00000 -0.00003 -0.00003 0.07350 D92 -3.06836 -0.00000 0.00000 -0.00003 -0.00003 -3.06839 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13458 0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.572789D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564427 2.599770 2 9 0 -3.557541 -0.955213 1.729963 3 9 0 -6.923255 -0.957182 -1.512646 4 8 0 -0.782799 0.323029 -1.210282 5 7 0 -2.190482 1.985939 0.815552 6 7 0 1.565191 -1.041340 0.233700 7 7 0 -1.982647 2.729255 -0.292302 8 7 0 -3.806306 3.454628 0.811018 9 7 0 8.667017 0.761012 -1.745552 10 6 0 -1.503979 -0.181566 -0.113330 11 6 0 -0.863017 -1.542979 0.272742 12 6 0 -1.380922 0.814003 1.059683 13 6 0 -2.968599 -0.394080 -0.487068 14 6 0 -0.774500 -2.470702 -0.935654 15 6 0 0.493438 -1.360962 0.887038 16 6 0 -3.929607 -0.773112 0.443004 17 6 0 -3.407211 -0.213330 -1.795954 18 6 0 2.658350 -0.932578 1.061954 19 6 0 -5.260547 -0.969046 0.133869 20 6 0 -4.733953 -0.399436 -2.159452 21 6 0 -3.286285 2.421616 1.449558 22 6 0 2.399020 -1.179754 2.382807 23 6 0 -5.637145 -0.774501 -1.182860 24 6 0 3.955754 -0.572924 0.480567 25 6 0 -2.976694 3.597028 -0.247126 26 6 0 5.120954 -0.528661 1.253763 27 6 0 4.036999 -0.265505 -0.881533 28 6 0 6.333018 -0.185252 0.687644 29 6 0 5.244366 0.078525 -1.459348 30 6 0 6.401082 0.120831 -0.675771 31 6 0 7.651099 0.474174 -1.265734 32 1 0 -1.516350 -1.984674 1.025784 33 1 0 -0.338593 1.115785 1.145187 34 1 0 -1.705204 0.377031 1.998920 35 1 0 -0.101483 -2.047667 -1.677033 36 1 0 -1.756167 -2.607073 -1.386174 37 1 0 -0.393828 -3.444377 -0.632719 38 1 0 -1.026786 1.259152 -1.300719 39 1 0 -2.679458 0.074545 -2.539654 40 1 0 -5.971757 -1.258730 0.891666 41 1 0 -5.066925 -0.258344 -3.176675 42 1 0 -3.653722 1.967968 2.354749 43 1 0 3.073731 -1.158482 3.221077 44 1 0 -3.098700 4.356363 -1.001172 45 1 0 5.086019 -0.768740 2.306804 46 1 0 3.137256 -0.299814 -1.477182 47 1 0 7.227827 -0.154721 1.292011 48 1 0 5.298231 0.315103 -2.512107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433313 0.000000 3 F 8.724049 4.673601 0.000000 4 O 4.518670 4.240064 6.279774 0.000000 5 N 4.941216 3.369774 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075654 4.858813 7 N 5.852278 4.488335 6.284000 2.841170 1.350205 8 N 7.008601 4.511435 5.880378 4.799392 2.183564 9 N 9.328494 12.824370 15.686396 9.475092 11.222522 10 C 3.786662 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543389 2.883934 6.361715 2.398238 1.445137 13 C 4.970089 2.361557 4.124099 2.411433 2.822548 14 C 3.954065 4.140960 6.358526 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210157 1.351983 3.580555 3.719849 3.282637 17 C 6.197007 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251724 9.921508 4.310581 5.664771 19 C 6.520909 2.334081 2.340032 4.850405 4.315313 20 C 7.351533 4.101266 2.349995 4.127287 4.583657 21 C 5.785892 3.399291 5.780872 4.212631 1.338865 22 C 1.710317 5.996437 10.105885 5.029177 5.791497 23 C 7.462295 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066770 5.110341 6.666050 25 C 6.972027 4.996916 6.157736 4.057082 2.083992 26 C 4.692396 8.702011 12.365258 6.453773 7.744181 27 C 4.963133 8.060562 11.000177 4.866714 6.835980 28 C 6.063432 9.975090 13.459789 7.382095 8.796618 29 C 6.277313 9.418805 12.211737 6.037262 8.005646 30 C 6.748423 10.301438 13.394044 7.206576 8.917267 31 C 8.171208 11.689781 14.646554 8.435435 10.172213 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236854 3.872031 7.397232 2.524681 2.072516 34 H 3.184674 2.297470 6.429563 3.339570 2.055345 35 H 4.386798 4.974477 6.910337 2.510428 5.181398 36 H 4.820710 3.960291 5.425582 3.092552 5.111946 37 H 3.909478 4.667685 7.042288 3.831217 5.900321 38 H 5.131442 4.526939 6.302808 0.971615 2.522105 39 H 6.390502 4.478958 4.486537 2.329440 3.892292 40 H 6.938937 2.573578 2.603267 5.817683 4.983143 41 H 8.298885 5.180634 2.589078 4.749571 5.408198 42 H 5.648152 2.990752 5.848341 4.863894 2.123798 43 H 2.442509 6.799890 11.062928 6.058435 6.586796 44 H 7.925257 5.990199 6.566779 4.655632 3.121579 45 H 4.421376 8.664793 12.603426 6.928555 7.922093 46 H 4.892393 7.452224 10.082027 3.978191 6.234268 47 H 6.760355 10.823897 14.448638 8.405941 9.670263 48 H 7.097907 9.901190 12.328112 6.218821 8.363363 6 7 8 9 10 6 N 0.000000 7 N 5.203962 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589588 10.927089 13.014431 0.000000 10 C 3.206158 2.955339 4.401935 10.344166 0.000000 11 C 2.479791 4.452507 5.824840 10.010167 1.553489 12 C 3.578286 2.420356 3.594054 10.432317 1.543457 13 C 4.636131 3.281045 4.147208 11.760340 1.526419 14 C 2.980707 5.377088 6.881297 10.012100 2.539390 15 C 1.295247 4.924602 6.456275 8.845378 2.526141 16 C 5.505321 4.074051 4.245518 12.877043 2.557949 17 C 5.434141 3.598494 4.517687 12.113582 2.540576 18 C 1.375802 6.064807 7.816798 6.845029 4.389795 19 C 6.826851 4.960209 4.705554 14.159886 3.846171 20 C 6.768932 4.565593 4.953587 13.457487 3.829727 21 C 6.083354 2.197314 1.321087 12.483900 3.520765 22 C 2.309349 6.452563 7.902791 7.752271 4.739250 23 C 7.345168 5.140501 5.021260 14.397343 4.310282 24 C 2.448500 6.838590 8.750997 5.378753 5.505866 25 C 6.509560 1.320303 1.352110 12.077428 4.057655 26 C 3.734544 7.966522 9.785631 4.820136 6.773415 27 C 2.820550 6.749216 8.844295 4.820511 5.594607 28 C 4.865298 8.865942 10.773571 3.501916 7.877823 29 C 4.202004 7.785761 9.923069 3.501749 6.886187 30 C 5.056048 8.788506 10.840457 2.586257 7.930812 31 C 6.448516 9.941933 12.019490 1.159565 9.250594 32 H 3.318610 4.916900 5.905594 10.905048 2.132824 33 H 3.018011 2.715248 4.196057 9.464843 2.150607 34 H 3.977846 3.295395 3.911182 11.034105 2.194111 35 H 2.727892 5.317447 7.084587 9.207604 2.809715 36 H 4.013343 5.451994 6.765718 10.959740 2.750784 37 H 3.219165 6.383883 7.831070 10.051001 3.485418 38 H 3.790126 2.022814 4.123745 9.716782 1.926986 39 H 5.191699 3.547340 4.890986 11.394926 2.708208 40 H 7.568736 5.763576 5.187623 15.010929 4.704396 41 H 7.498580 5.172825 5.592585 13.845879 4.699421 42 H 6.386849 3.221634 2.148615 13.041082 3.915776 43 H 3.348707 7.281846 8.626939 7.722481 5.747005 44 H 7.239613 2.096557 2.144263 12.325289 4.891237 45 H 4.094911 8.304056 9.957291 5.620079 7.044849 46 H 2.438928 6.065691 8.218561 5.636987 4.838920 47 H 5.828512 9.780603 11.619416 3.483766 8.844215 48 H 4.828559 7.985415 10.187854 3.483556 7.229860 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400713 5.861059 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816287 20 C 4.712473 4.803965 2.431742 4.633044 6.126275 21 C 4.793238 2.523257 3.432140 5.994421 5.376860 22 C 3.901948 4.473667 6.137166 4.769692 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919833 5.544282 6.993924 5.289853 3.574054 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148102 6.641898 8.275837 6.581903 4.716049 27 C 5.193694 5.855555 7.017874 5.293047 4.109100 28 C 7.334745 7.787284 9.377827 7.640365 5.960096 29 C 6.552064 7.126071 8.283808 6.557405 5.490808 30 C 7.512329 8.003242 9.385717 7.633647 6.287953 31 C 8.884030 9.332763 10.683548 8.931515 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222177 2.678754 1.088685 3.432347 37 H 2.157618 4.687471 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897206 2.125164 3.560894 4.885710 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587629 5.716928 3.413998 5.323685 6.974751 42 H 4.944646 2.859099 3.758269 6.230447 5.516782 43 H 4.933407 5.329752 7.130526 5.814569 3.485204 44 H 6.436098 4.443669 4.779952 7.212144 7.011176 45 H 6.334657 6.773604 8.533637 6.910563 4.843373 46 H 4.539811 5.300020 6.186331 4.506423 3.702074 47 H 8.272117 8.666196 10.353237 8.623427 6.853540 48 H 7.012049 7.590630 8.540738 6.864690 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410762 4.182214 6.836632 4.138276 4.804064 22 C 6.631720 7.218611 1.368576 7.985680 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715252 1.466499 9.231323 9.083546 25 C 4.525754 4.135582 7.347431 5.119587 4.766201 26 C 9.090090 9.062550 2.502870 10.451012 10.430049 27 C 8.091902 7.500344 2.474430 9.379252 8.864571 28 C 10.282358 10.051921 3.768526 11.633217 11.429334 29 C 9.407763 8.663040 3.750570 10.676560 10.014262 30 C 10.429474 9.877707 4.258803 11.740398 11.245488 31 C 11.772351 11.092341 5.685475 13.067225 12.447950 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631031 5.440121 5.704009 34 H 2.948164 4.200765 4.651192 4.234478 5.202719 35 H 4.557805 3.782430 4.045016 5.573036 4.940565 36 H 3.381294 2.936643 5.318385 4.156242 3.786665 37 H 4.560106 4.568726 4.300796 5.513608 5.517179 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353267 4.695441 7.065885 4.017492 5.210519 43 H 7.544066 8.250244 2.210291 8.889709 9.512422 44 H 5.393289 4.648543 8.085358 5.858488 5.160745 45 H 9.206262 9.448601 2.733143 10.574175 10.794243 46 H 7.338370 6.552797 2.660255 8.577089 7.901352 47 H 11.206763 11.074430 4.640916 12.568368 12.452175 48 H 9.750379 8.750819 4.615148 10.960749 10.063779 21 22 23 24 25 21 C 0.000000 22 C 6.794374 0.000000 23 C 4.761442 8.801032 0.000000 24 C 7.896413 2.531834 9.738139 0.000000 25 C 2.087146 7.657187 5.202294 8.122615 0.000000 26 C 8.912022 3.017877 11.033325 1.399100 9.211182 27 C 8.141566 3.764936 9.692211 1.398722 8.032031 28 C 9.995361 4.397607 12.129748 2.417551 10.092084 29 C 9.312562 4.943826 10.918396 2.418300 9.024144 30 C 10.181145 5.202204 12.082122 2.792497 10.010513 31 C 11.436420 6.605426 13.347041 4.219189 11.123838 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780969 6.088320 4.662068 3.880037 34 H 2.642337 4.406314 5.187477 5.937530 4.126717 35 H 6.316093 4.846451 5.701642 4.826104 6.494156 36 H 5.972466 5.788612 4.296702 6.344172 6.424795 37 H 6.863822 4.692751 5.909591 5.329495 7.510078 38 H 3.744420 5.590419 5.040342 5.599571 3.221469 39 H 4.668061 7.182954 3.362987 7.318948 4.213303 40 H 4.589984 8.502920 2.156410 9.959660 5.817701 41 H 5.635148 9.353992 2.137022 9.740796 5.274013 42 H 1.077115 6.822363 4.895894 8.238496 3.143558 43 H 7.510338 1.076282 9.768391 2.937897 8.441028 44 H 3.128021 8.504401 5.727345 8.732625 1.077061 45 H 9.000484 2.719314 11.276703 2.156614 9.517869 46 H 7.565307 4.027258 8.792160 2.139464 7.353829 47 H 10.826304 5.055482 13.115510 3.397027 10.980747 48 H 9.686387 5.882194 11.069624 3.398077 9.185617 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798952 6.118259 8.060076 7.492660 8.367447 33 H 5.702862 5.016110 6.812667 6.247314 7.051882 34 H 6.926180 6.456219 8.163860 7.768220 8.539993 35 H 6.178251 4.575583 7.103737 5.757272 6.927356 36 H 7.654008 6.268842 8.694874 7.498349 8.630576 37 H 6.517134 5.458880 7.590501 6.699507 7.673550 38 H 6.893211 5.304924 7.759292 6.383290 7.540528 39 H 8.694843 6.926457 9.576412 7.997128 9.269974 40 H 11.122606 10.213028 12.353197 11.537631 12.547797 41 H 11.112818 9.388778 12.037317 10.458748 11.743657 42 H 9.189138 8.637656 10.351355 9.863736 10.662788 43 H 2.908285 4.307749 4.241274 5.305490 5.281414 44 H 9.823996 8.502598 10.603568 9.387042 10.406319 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370148 3.318767 0.000000 34 H 9.909985 2.561310 1.772637 0.000000 35 H 8.162804 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719848 4.512908 1.770738 37 H 8.970876 2.478189 4.894801 4.821658 1.768292 38 H 8.713387 4.021779 2.544921 3.482242 3.454397 39 H 10.416477 4.278499 4.487971 4.651809 3.448747 40 H 13.901063 4.516153 6.118426 4.701617 6.456064 41 H 12.881631 5.766061 6.551629 6.204164 5.486913 42 H 11.964042 4.685924 3.630336 2.540554 6.708129 43 H 6.614328 5.154681 4.596255 5.166206 5.904584 44 H 11.432391 6.842598 4.767221 5.174695 7.102936 45 H 4.570285 6.834528 5.858942 6.894076 6.664592 46 H 4.584599 5.546138 4.578457 5.999236 3.685697 47 H 2.667719 8.937574 7.673750 8.976720 8.131251 48 H 2.667347 8.015246 6.766880 8.330744 5.952893 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061708 4.609047 2.381087 0.000000 40 H 4.977729 6.181755 5.966492 4.938706 0.000000 41 H 4.436614 6.201641 4.705818 2.493312 4.286128 42 H 6.206949 6.988945 4.556935 5.337548 4.233849 43 H 6.830306 5.665777 6.565504 8.234413 9.341148 44 H 7.102117 8.264601 3.738351 4.569098 6.585330 45 H 7.989559 6.769679 7.381934 9.192492 11.158723 46 H 5.410851 4.803119 4.449805 5.924792 9.460713 47 H 9.690141 8.521505 8.766979 10.624900 13.251722 48 H 7.718249 7.075686 6.508804 7.981363 11.877511 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.392870 7.468857 0.000000 44 H 5.468294 4.156283 9.291921 0.000000 45 H 11.550381 9.158326 2.244348 10.207791 0.000000 46 H 8.378460 8.120586 4.776503 7.797033 4.282069 47 H 13.082079 11.137473 4.688853 11.499813 2.448299 48 H 10.402257 10.322582 6.323706 9.440506 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900750 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4061836747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3663674738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2955. Iteration 1 A*A^-1 deviation from orthogonality is 4.52D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2955. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000645 -0.000003206 -0.000002001 2 9 0.000000398 -0.000003337 -0.000000829 3 9 0.000000098 0.000000009 -0.000000539 4 8 -0.000000233 0.000001390 0.000000619 5 7 -0.000000611 -0.000001699 0.000003019 6 7 0.000000284 0.000000153 -0.000001395 7 7 -0.000000873 -0.000000240 0.000003909 8 7 -0.000000949 -0.000002228 0.000005112 9 7 -0.000000474 0.000004810 0.000000405 10 6 0.000000001 -0.000000285 0.000000046 11 6 0.000000459 -0.000000650 -0.000001872 12 6 -0.000000143 -0.000001817 0.000001358 13 6 0.000000037 -0.000000222 -0.000000108 14 6 0.000000596 0.000001032 -0.000003085 15 6 0.000000472 -0.000001066 -0.000001738 16 6 0.000000254 -0.000001715 -0.000000567 17 6 -0.000000118 0.000001399 0.000000155 18 6 0.000000338 -0.000000637 -0.000001345 19 6 0.000000245 -0.000001701 -0.000000709 20 6 -0.000000100 0.000001501 0.000000009 21 6 -0.000000560 -0.000002917 0.000003650 22 6 0.000000530 -0.000002526 -0.000001650 23 6 0.000000111 -0.000000065 -0.000000349 24 6 0.000000185 0.000000503 -0.000000996 25 6 -0.000001046 -0.000000479 0.000005165 26 6 0.000000194 -0.000000223 -0.000001020 27 6 -0.000000063 0.000002338 -0.000000546 28 6 0.000000063 0.000000861 -0.000000576 29 6 -0.000000282 0.000003469 -0.000000276 30 6 -0.000000193 0.000002733 -0.000000255 31 6 -0.000000007 0.000003959 -0.000000044 32 1 0.000000629 -0.000001815 -0.000002366 33 1 -0.000000241 -0.000001632 0.000001649 34 1 0.000000040 -0.000003157 0.000000777 35 1 0.000000406 0.000002197 -0.000002581 36 1 0.000000600 0.000001330 -0.000003187 37 1 0.000000913 0.000000719 -0.000004423 38 1 -0.000000505 0.000001435 0.000001892 39 1 -0.000000270 0.000002600 0.000000464 40 1 0.000000424 -0.000002915 -0.000001012 41 1 -0.000000240 0.000002758 0.000000236 42 1 -0.000000385 -0.000004190 0.000003048 43 1 0.000000590 -0.000003419 -0.000001695 44 1 -0.000001385 0.000000447 0.000006198 45 1 0.000000406 -0.000001639 -0.000001361 46 1 -0.000000072 0.000002897 -0.000000538 47 1 0.000000169 0.000000335 -0.000000717 48 1 -0.000000337 0.000004908 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006198 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000042 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= 1.23D-11 DEPred=-2.57D-12 R=-4.77D+00 Trust test=-4.77D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.49985326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00001 -0.00001 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23646 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13198 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00001 0.00001 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00001 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00001 0.00001 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84481 0.00000 0.00000 0.00002 0.00002 1.84483 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00002 0.00002 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00002 0.00002 -0.18637 D68 2.96123 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07008 0.00000 0.00000 0.00009 0.00009 -3.06999 D90 0.07121 0.00000 0.00000 0.00009 0.00009 0.07130 D91 0.07350 0.00000 0.00000 0.00010 0.00010 0.07360 D92 -3.06839 0.00000 0.00000 0.00010 0.00010 -3.06829 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000420 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.582813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564433 2.599786 2 9 0 -3.557544 -0.955181 1.729973 3 9 0 -6.923252 -0.957188 -1.512643 4 8 0 -0.782794 0.323004 -1.210289 5 7 0 -2.190472 1.985945 0.815525 6 7 0 1.565187 -1.041341 0.233715 7 7 0 -1.982637 2.729244 -0.292340 8 7 0 -3.806284 3.454645 0.810979 9 7 0 8.666992 0.761060 -1.745556 10 6 0 -1.503976 -0.181574 -0.113331 11 6 0 -0.863020 -1.542984 0.272760 12 6 0 -1.380915 0.814009 1.059670 13 6 0 -2.968596 -0.394088 -0.487067 14 6 0 -0.774505 -2.470724 -0.935624 15 6 0 0.493435 -1.360965 0.887055 16 6 0 -3.929607 -0.773099 0.443010 17 6 0 -3.407205 -0.213358 -1.795957 18 6 0 2.658348 -0.932584 1.061966 19 6 0 -5.260548 -0.969032 0.133876 20 6 0 -4.733947 -0.399465 -2.159454 21 6 0 -3.286268 2.421637 1.449530 22 6 0 2.399023 -1.179764 2.382819 23 6 0 -5.637142 -0.774508 -1.182857 24 6 0 3.955749 -0.572923 0.480574 25 6 0 -2.976676 3.597026 -0.247171 26 6 0 5.120971 -0.528768 1.253742 27 6 0 4.036966 -0.265388 -0.881501 28 6 0 6.333030 -0.185347 0.687621 29 6 0 5.244327 0.078655 -1.459319 30 6 0 6.401066 0.120856 -0.675769 31 6 0 7.651079 0.474211 -1.265735 32 1 0 -1.516355 -1.984667 1.025808 33 1 0 -0.338585 1.115788 1.145170 34 1 0 -1.705198 0.377050 1.998913 35 1 0 -0.101488 -2.047700 -1.677009 36 1 0 -1.756172 -2.607099 -1.386141 37 1 0 -0.393835 -3.444396 -0.632676 38 1 0 -1.026779 1.259127 -1.300739 39 1 0 -2.679449 0.074500 -2.539660 40 1 0 -5.971760 -1.258700 0.891677 41 1 0 -5.066916 -0.258389 -3.176680 42 1 0 -3.653705 1.968002 2.354727 43 1 0 3.073735 -1.158488 3.221087 44 1 0 -3.098680 4.356353 -1.001225 45 1 0 5.086057 -0.768948 2.306761 46 1 0 3.137205 -0.299617 -1.477127 47 1 0 7.227857 -0.154901 1.291965 48 1 0 5.298171 0.315325 -2.512058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433324 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518680 4.240063 6.279773 0.000000 5 N 4.941235 3.369766 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666628 3.075646 4.858800 7 N 5.852297 4.488326 6.283996 2.841169 1.350205 8 N 7.008618 4.511429 5.880390 4.799395 2.183564 9 N 9.328493 12.824355 15.686375 9.475065 11.222478 10 C 3.786672 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119206 6.344859 2.384907 3.809208 12 C 3.543407 2.883930 6.361716 2.398239 1.445137 13 C 4.970097 2.361557 4.124099 2.411432 2.822548 14 C 3.954059 4.140964 6.358525 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210166 1.351983 3.580556 3.719848 3.282633 17 C 6.197013 3.606257 3.605016 2.741938 3.624529 18 C 2.533473 6.251725 9.921506 4.310580 5.664768 19 C 6.520917 2.334081 2.340032 4.850404 4.315309 20 C 7.351538 4.101266 2.349995 4.127286 4.583660 21 C 5.785909 3.399285 5.780881 4.212634 1.338865 22 C 1.710317 5.996444 10.105888 5.029184 5.791510 23 C 7.462301 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626054 11.066763 5.110332 6.666035 25 C 6.972046 4.996909 6.157740 4.057085 2.083992 26 C 4.692398 8.702026 12.365264 6.453790 7.744224 27 C 4.963130 8.060533 11.000150 4.866661 6.835888 28 C 6.063434 9.975099 13.459789 7.382102 8.796644 29 C 6.277311 9.418776 12.211708 6.037210 8.005554 30 C 6.748423 10.301426 13.394029 7.206554 8.917233 31 C 8.171208 11.689767 14.646535 8.435410 10.172173 32 H 2.788452 2.392100 6.060857 3.295996 4.032916 33 H 3.236874 3.872029 7.397232 2.524681 2.072517 34 H 3.184691 2.297467 6.429565 3.339570 2.055344 35 H 4.386794 4.974480 6.910333 2.510427 5.181397 36 H 4.820704 3.960296 5.425581 3.092555 5.111947 37 H 3.909464 4.667693 7.042289 3.831218 5.900321 38 H 5.131457 4.526935 6.302805 0.971615 2.522106 39 H 6.390506 4.478958 4.486537 2.329439 3.892299 40 H 6.938944 2.573578 2.603267 5.817682 4.983138 41 H 8.298889 5.180633 2.589078 4.749570 5.408203 42 H 5.648168 2.990747 5.848353 4.863897 2.123798 43 H 2.442510 6.799899 11.062933 6.058443 6.586810 44 H 7.925276 5.990191 6.566781 4.655635 3.121579 45 H 4.421379 8.664826 12.603444 6.928594 7.922190 46 H 4.892387 7.452176 10.081987 3.978096 6.234114 47 H 6.760359 10.823918 14.448647 8.405962 9.670323 48 H 7.097904 9.901147 12.328070 6.218745 8.363226 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589585 10.927039 13.014373 0.000000 10 C 3.206150 2.955338 4.401939 10.344144 0.000000 11 C 2.479790 4.452506 5.824842 10.010163 1.553489 12 C 3.578274 2.420356 3.594054 10.432284 1.543457 13 C 4.636125 3.281042 4.147215 11.760318 1.526419 14 C 2.980712 5.377087 6.881302 10.012107 2.539390 15 C 1.295247 4.924603 6.456274 8.845375 2.526140 16 C 5.505317 4.074044 4.245519 12.877025 2.557949 17 C 5.434133 3.598495 4.517702 12.113557 2.540576 18 C 1.375802 6.064806 7.816793 6.845028 4.389793 19 C 6.826847 4.960202 4.705557 14.159868 3.846171 20 C 6.768925 4.565593 4.953604 13.457463 3.829727 21 C 6.083341 2.197314 1.321087 12.483850 3.520768 22 C 2.309349 6.452578 7.902802 7.752271 4.739256 23 C 7.345163 5.140497 5.021271 14.397322 4.310281 24 C 2.448498 6.838576 8.750979 5.378753 5.505858 25 C 6.509549 1.320303 1.352110 12.077371 4.057657 26 C 3.734540 7.966571 9.785679 4.820136 6.773430 27 C 2.820550 6.749114 8.844190 4.820512 5.594564 28 C 4.865294 8.865973 10.773600 3.501916 7.877830 29 C 4.202003 7.785657 9.922959 3.501749 6.886145 30 C 5.056045 8.788469 10.840414 2.586257 7.930794 31 C 6.448514 9.941888 12.019438 1.159565 9.250574 32 H 3.318611 4.916899 5.905595 10.905047 2.132823 33 H 3.017996 2.715250 4.196055 9.464805 2.150606 34 H 3.977836 3.295395 3.911182 11.034077 2.194111 35 H 2.727898 5.317445 7.084590 9.207610 2.809714 36 H 4.013347 5.451995 6.765725 10.959746 2.750786 37 H 3.219172 6.383882 7.831074 10.051018 3.485418 38 H 3.790117 2.022814 4.123748 9.716746 1.926986 39 H 5.191690 3.547346 4.891005 11.394898 2.708207 40 H 7.568734 5.763567 5.187622 15.010913 4.704396 41 H 7.498573 5.172828 5.592606 13.845853 4.699421 42 H 6.386836 3.221634 2.148615 13.041036 3.915779 43 H 3.348707 7.281863 8.626951 7.722482 5.747011 44 H 7.239601 2.096558 2.144263 12.325226 4.891239 45 H 4.094905 8.304162 9.957401 5.620080 7.044884 46 H 2.438929 6.065517 8.218391 5.636989 4.838846 47 H 5.828508 9.780671 11.619486 3.483766 8.844234 48 H 4.828559 7.985256 10.187689 3.483556 7.229800 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166333 3.065128 1.390048 3.838910 4.483979 17 C 3.538414 3.649101 1.392205 3.573092 4.871401 18 C 3.659982 4.400709 5.861057 4.259192 2.213810 19 C 4.436999 4.368967 2.443189 4.850102 5.816288 20 C 4.712470 4.803967 2.431742 4.633040 6.126273 21 C 4.793239 2.523257 3.432146 5.994423 5.376859 22 C 3.901949 4.473677 6.137171 4.769687 2.429281 23 C 5.049913 5.066339 2.783879 5.155921 6.497111 24 C 4.919831 5.544269 6.993917 5.289855 3.574053 25 C 5.581897 3.464025 3.998326 6.491620 6.157095 26 C 6.148098 6.641930 8.275848 6.581881 4.716047 27 C 5.193691 5.855482 7.017837 5.293079 4.109098 28 C 7.334741 7.787303 9.377831 7.640349 5.960094 29 C 6.552061 7.126000 8.283771 6.557433 5.490806 30 C 7.512325 8.003215 9.385699 7.633652 6.287950 31 C 8.884026 9.332732 10.683528 8.931522 7.696378 32 H 1.090418 2.802156 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517202 1.086993 2.720287 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727180 38 H 3.217847 2.427977 2.676907 3.756161 3.736626 39 H 3.718249 3.897210 2.125164 3.560886 4.885707 40 H 5.153941 5.039862 3.415770 5.640877 6.466006 41 H 5.587626 5.716931 3.413997 5.323679 6.974749 42 H 4.944647 2.859099 3.758276 6.230449 5.516780 43 H 4.933408 5.329764 7.130532 5.814565 3.485205 44 H 6.436100 4.443670 4.779954 7.212148 7.011178 45 H 6.334652 6.773678 8.533665 6.910520 4.843369 46 H 4.539809 5.299897 6.186271 4.506485 3.702071 47 H 8.272113 8.666240 10.353252 8.623398 6.853538 48 H 7.012047 7.590528 8.540685 6.864737 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743585 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410763 4.182226 6.836627 4.138280 4.804077 22 C 6.631726 7.218614 1.368576 7.985686 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715243 1.466499 9.231317 9.083537 25 C 4.525751 4.135593 7.347429 5.119585 4.766211 26 C 9.090101 9.062557 2.502870 10.451022 10.430054 27 C 8.091871 7.500307 2.474429 9.379225 8.864539 28 C 10.282364 10.051921 3.768525 11.633221 11.429333 29 C 9.407731 8.663002 3.750568 10.676531 10.014227 30 C 10.429460 9.877687 4.258802 11.740384 11.245469 31 C 11.772335 11.092318 5.685474 13.067209 12.447928 32 H 2.762488 3.830824 4.305384 3.980708 4.797047 33 H 4.117810 4.453458 3.631027 5.440120 5.704011 34 H 2.948164 4.200768 4.651188 4.234478 5.202721 35 H 4.557805 3.782423 4.045017 5.573036 4.940558 36 H 3.381297 2.936640 5.318385 4.156244 3.786661 37 H 4.560111 4.568722 4.300794 5.513612 5.517176 38 H 3.949305 2.842513 4.895522 4.994758 4.151073 39 H 3.343298 1.079623 6.517515 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402921 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353270 4.695453 7.065879 4.017498 5.210533 43 H 7.544073 8.250248 2.210291 8.889715 9.512425 44 H 5.393285 4.648553 8.085356 5.858485 5.160755 45 H 9.206290 9.448623 2.733141 10.574199 10.794261 46 H 7.338320 6.552739 2.660252 8.577044 7.901302 47 H 11.206779 11.074440 4.640916 12.568382 12.452183 48 H 9.750332 8.750764 4.615147 10.960706 10.063729 21 22 23 24 25 21 C 0.000000 22 C 6.794384 0.000000 23 C 4.761451 8.801036 0.000000 24 C 7.896396 2.531834 9.738131 0.000000 25 C 2.087147 7.657200 5.202298 8.122599 0.000000 26 C 8.912064 3.017882 11.033332 1.399100 9.211233 27 C 8.141471 3.764933 9.692182 1.398722 8.031923 28 C 9.995387 4.397610 12.129750 2.417550 10.092116 29 C 9.312465 4.943824 10.918365 2.418300 9.024031 30 C 10.181107 5.202204 12.082106 2.792497 10.010470 31 C 11.436376 6.605427 13.347022 4.219188 11.123786 32 H 4.767352 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780983 6.088320 4.662052 3.880036 34 H 2.642336 4.406323 5.187479 5.937518 4.126717 35 H 6.316094 4.846449 5.701638 4.826106 6.494158 36 H 5.972471 5.788609 4.296701 6.344174 6.424800 37 H 6.863825 4.692741 5.909592 5.329499 7.510081 38 H 3.744422 5.590430 5.040339 5.599560 3.221471 39 H 4.668075 7.182956 3.362987 7.318936 4.213318 40 H 4.589983 8.502926 2.156410 9.959655 5.817696 41 H 5.635164 9.353994 2.137022 9.740787 5.274027 42 H 1.077115 6.822371 4.895906 8.238479 3.143558 43 H 7.510350 1.076282 9.768396 2.937898 8.441043 44 H 3.128021 8.504416 5.727348 8.732609 1.077061 45 H 9.000583 2.719321 11.276723 2.156613 9.517981 46 H 7.565153 4.027251 8.792115 2.139464 7.353649 47 H 10.826366 5.055487 13.115521 3.397027 10.980820 48 H 9.686244 5.882190 11.069579 3.398077 9.185443 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447013 2.446711 1.426692 32 H 6.798948 6.118261 8.060073 7.492661 8.367446 33 H 5.702903 5.016022 6.812690 6.247232 7.051851 34 H 6.926209 6.456156 8.163877 7.768160 8.539970 35 H 6.178230 4.575617 7.103721 5.757301 6.927361 36 H 7.653989 6.268869 8.694859 7.498375 8.630580 37 H 6.517096 5.458938 7.590474 6.699560 7.673563 38 H 6.893242 5.304849 7.759309 6.383215 7.540500 39 H 8.694848 6.926416 9.576411 7.997086 9.269951 40 H 11.122616 10.213003 12.353202 11.537604 12.547785 41 H 11.112821 9.388746 12.037314 10.458712 11.743637 42 H 9.189176 8.637570 10.351378 9.863648 10.662752 43 H 2.908293 4.307745 4.241280 5.305487 5.281415 44 H 9.824049 8.502485 10.603603 9.386922 10.406274 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370114 3.318767 0.000000 34 H 9.909959 2.561309 1.772638 0.000000 35 H 8.162810 3.051400 4.246006 4.686545 0.000000 36 H 9.899765 2.502485 4.719849 4.512908 1.770738 37 H 8.970891 2.478190 4.894800 4.821657 1.768292 38 H 8.713354 4.021779 2.544922 3.482243 3.454396 39 H 10.416451 4.278495 4.487973 4.651811 3.448737 40 H 13.901049 4.516155 6.118425 4.701617 6.456065 41 H 12.881607 5.766058 6.551631 6.204167 5.486905 42 H 11.964000 4.685924 3.630333 2.540553 6.708130 43 H 6.614329 5.154682 4.596269 5.166216 5.904581 44 H 11.432336 6.842598 4.767221 5.174695 7.102939 45 H 4.570286 6.834520 5.859032 6.894144 6.664552 46 H 4.584600 5.546143 4.578310 5.999133 3.685767 47 H 2.667720 8.937569 7.673802 8.976760 8.131223 48 H 2.667347 8.015250 6.766762 8.330657 5.952941 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935354 4.792708 0.000000 39 H 3.061702 4.609040 2.381089 0.000000 40 H 4.977732 6.181761 5.966488 4.938706 0.000000 41 H 4.436608 6.201635 4.705817 2.493313 4.286128 42 H 6.206954 6.988947 4.556937 5.337561 4.233852 43 H 6.830302 5.665766 6.565516 8.234415 9.341155 44 H 7.102123 8.264605 3.738354 4.569114 6.585323 45 H 7.989520 6.769603 7.382000 9.192513 11.158747 46 H 5.410905 4.803226 4.449669 5.924728 9.460672 47 H 9.690114 8.521456 8.767019 10.624909 13.251736 48 H 7.718291 7.075770 6.508690 7.981302 11.877471 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392873 7.468867 0.000000 44 H 5.468309 4.156283 9.291938 0.000000 45 H 11.550397 9.158419 2.244364 10.207909 0.000000 46 H 8.378411 8.120447 4.776495 7.796845 4.282069 47 H 13.082085 11.137530 4.688862 11.499892 2.448301 48 H 10.402207 10.322452 6.323701 9.440319 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900738 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068158929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669996938 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 196. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3329 1625. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 196. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3330 2933. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 5 cycles NFock= 5 Conv=0.14D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000722 -0.000003442 -0.000002051 2 9 0.000000411 -0.000003326 -0.000000835 3 9 0.000000158 0.000000009 -0.000000494 4 8 -0.000000209 0.000001332 0.000000683 5 7 -0.000000336 -0.000001782 0.000002864 6 7 0.000000359 0.000000071 -0.000001412 7 7 -0.000000715 -0.000000082 0.000004126 8 7 -0.000001024 -0.000002089 0.000005047 9 7 -0.000000297 0.000004849 0.000000319 10 6 0.000000028 -0.000000268 -0.000000046 11 6 0.000000397 -0.000000536 -0.000001788 12 6 -0.000000287 -0.000001790 0.000001253 13 6 0.000000023 -0.000000223 -0.000000145 14 6 0.000000620 0.000000986 -0.000003121 15 6 0.000000328 -0.000000952 -0.000001674 16 6 0.000000150 -0.000001782 -0.000000537 17 6 -0.000000120 0.000001404 0.000000165 18 6 0.000000367 -0.000000724 -0.000001330 19 6 0.000000376 -0.000001697 -0.000000625 20 6 -0.000000139 0.000001501 0.000000039 21 6 -0.000000640 -0.000002799 0.000003597 22 6 0.000000503 -0.000002327 -0.000001696 23 6 0.000000017 -0.000000053 -0.000000484 24 6 0.000000164 0.000000472 -0.000000960 25 6 -0.000001213 -0.000000717 0.000005195 26 6 0.000000277 -0.000000184 -0.000001047 27 6 0.000000009 0.000002346 -0.000000636 28 6 0.000000145 0.000000931 -0.000000740 29 6 -0.000000141 0.000003454 -0.000000213 30 6 -0.000000056 0.000002747 -0.000000296 31 6 -0.000000578 0.000003825 0.000000223 32 1 0.000000660 -0.000001800 -0.000002416 33 1 -0.000000264 -0.000001627 0.000001652 34 1 0.000000053 -0.000003163 0.000000793 35 1 0.000000435 0.000002197 -0.000002599 36 1 0.000000608 0.000001343 -0.000003175 37 1 0.000000907 0.000000723 -0.000004414 38 1 -0.000000514 0.000001414 0.000001925 39 1 -0.000000290 0.000002601 0.000000476 40 1 0.000000388 -0.000002922 -0.000001027 41 1 -0.000000229 0.000002765 0.000000227 42 1 -0.000000370 -0.000004195 0.000003150 43 1 0.000000588 -0.000003382 -0.000001670 44 1 -0.000001360 0.000000400 0.000006242 45 1 0.000000409 -0.000001597 -0.000001340 46 1 -0.000000056 0.000002861 -0.000000549 47 1 0.000000088 0.000000370 -0.000000732 48 1 -0.000000350 0.000004857 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000039 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -2.59D-11 DEPred=-3.58D-11 R= 7.23D-01 Trust test= 7.23D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.21415839D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13147 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23646 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27492 0.00000 0.00000 -0.00001 -0.00001 -2.27492 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18637 -0.00000 0.00000 -0.00001 -0.00001 -0.18638 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06999 -0.00000 0.00000 -0.00003 -0.00003 -3.07002 D90 0.07130 -0.00000 0.00000 -0.00003 -0.00003 0.07127 D91 0.07360 -0.00000 0.00000 -0.00003 -0.00003 0.07356 D92 -3.06829 -0.00000 0.00000 -0.00003 -0.00003 -3.06833 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 -0.00000 0.00740 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.759599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564430 2.599781 2 9 0 -3.557544 -0.955195 1.729969 3 9 0 -6.923253 -0.957185 -1.512645 4 8 0 -0.782795 0.323014 -1.210284 5 7 0 -2.190475 1.985943 0.815537 6 7 0 1.565189 -1.041342 0.233710 7 7 0 -1.982637 2.729250 -0.292323 8 7 0 -3.806296 3.454636 0.810989 9 7 0 8.667001 0.761042 -1.745557 10 6 0 -1.503977 -0.181570 -0.113329 11 6 0 -0.863019 -1.542982 0.272754 12 6 0 -1.380918 0.814007 1.059677 13 6 0 -2.968597 -0.394084 -0.487067 14 6 0 -0.774503 -2.470716 -0.935634 15 6 0 0.493436 -1.360964 0.887050 16 6 0 -3.929607 -0.773105 0.443007 17 6 0 -3.407207 -0.213346 -1.795956 18 6 0 2.658349 -0.932582 1.061962 19 6 0 -5.260547 -0.969038 0.133873 20 6 0 -4.733949 -0.399452 -2.159453 21 6 0 -3.286277 2.421627 1.449538 22 6 0 2.399023 -1.179759 2.382815 23 6 0 -5.637143 -0.774505 -1.182859 24 6 0 3.955751 -0.572924 0.480571 25 6 0 -2.976682 3.597026 -0.247155 26 6 0 5.120965 -0.528729 1.253749 27 6 0 4.036978 -0.265432 -0.881513 28 6 0 6.333026 -0.185312 0.687628 29 6 0 5.244341 0.078606 -1.459331 30 6 0 6.401072 0.120846 -0.675771 31 6 0 7.651086 0.474197 -1.265736 32 1 0 -1.516353 -1.984670 1.025800 33 1 0 -0.338588 1.115786 1.145179 34 1 0 -1.705202 0.377043 1.998917 35 1 0 -0.101484 -2.047688 -1.677016 36 1 0 -1.756170 -2.607087 -1.386153 37 1 0 -0.393834 -3.444389 -0.632690 38 1 0 -1.026780 1.259137 -1.300729 39 1 0 -2.679452 0.074520 -2.539657 40 1 0 -5.971760 -1.258713 0.891671 41 1 0 -5.066918 -0.258369 -3.176678 42 1 0 -3.653716 1.967987 2.354731 43 1 0 3.073734 -1.158483 3.221084 44 1 0 -3.098685 4.356355 -1.001207 45 1 0 5.086044 -0.768871 2.306777 46 1 0 3.137223 -0.299691 -1.477148 47 1 0 7.227846 -0.154834 1.291980 48 1 0 5.298192 0.315242 -2.512077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518675 4.240064 6.279773 0.000000 5 N 4.941228 3.369771 6.040002 2.975038 0.000000 6 N 2.557699 5.337471 8.666630 3.075648 4.858805 7 N 5.852289 4.488332 6.284001 2.841170 1.350205 8 N 7.008613 4.511431 5.880379 4.799391 2.183564 9 N 9.328493 12.824361 15.686381 9.475073 11.222494 10 C 3.786669 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344859 2.384906 3.809208 12 C 3.543400 2.883932 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822549 14 C 3.954061 4.140961 6.358525 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977139 4.290721 16 C 5.210164 1.351983 3.580555 3.719849 3.282637 17 C 6.197012 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251726 9.921507 4.310579 5.664770 19 C 6.520915 2.334081 2.340032 4.850404 4.315312 20 C 7.351537 4.101266 2.349995 4.127287 4.583659 21 C 5.785905 3.399287 5.780873 4.212630 1.338865 22 C 1.710317 5.996442 10.105888 5.029180 5.791504 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626056 11.066765 5.110334 6.666041 25 C 6.972039 4.996913 6.157737 4.057082 2.083992 26 C 4.692397 8.702021 12.365262 6.453782 7.744209 27 C 4.963131 8.060544 11.000159 4.866679 6.835923 28 C 6.063433 9.975097 13.459788 7.382098 8.796635 29 C 6.277312 9.418787 12.211717 6.037228 8.005588 30 C 6.748423 10.301431 13.394033 7.206561 8.917246 31 C 8.171207 11.689773 14.646541 8.435417 10.172187 32 H 2.788453 2.392098 6.060857 3.295995 4.032917 33 H 3.236865 3.872030 7.397232 2.524681 2.072516 34 H 3.184686 2.297469 6.429564 3.339570 2.055345 35 H 4.386794 4.974479 6.910336 2.510428 5.181398 36 H 4.820707 3.960293 5.425581 3.092553 5.111946 37 H 3.909470 4.667688 7.042287 3.831218 5.900321 38 H 5.131450 4.526937 6.302807 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892295 40 H 6.938943 2.573578 2.603267 5.817683 4.983142 41 H 8.298888 5.180634 2.589078 4.749571 5.408201 42 H 5.648165 2.990747 5.848342 4.863894 2.123798 43 H 2.442509 6.799897 11.062932 6.058438 6.586803 44 H 7.925268 5.990195 6.566780 4.655632 3.121579 45 H 4.421378 8.664816 12.603438 6.928578 7.922154 46 H 4.892389 7.452194 10.082001 3.978130 6.234172 47 H 6.760358 10.823911 14.448643 8.405952 9.670300 48 H 7.097905 9.901163 12.328084 6.218772 8.363277 6 7 8 9 10 6 N 0.000000 7 N 5.203954 0.000000 8 N 7.028507 2.251491 0.000000 9 N 7.589586 10.927054 13.014396 0.000000 10 C 3.206153 2.955339 4.401935 10.344152 0.000000 11 C 2.479790 4.452507 5.824839 10.010164 1.553489 12 C 3.578280 2.420356 3.594054 10.432297 1.543457 13 C 4.636127 3.281045 4.147208 11.760325 1.526419 14 C 2.980710 5.377088 6.881297 10.012103 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526141 16 C 5.505319 4.074050 4.245516 12.877032 2.557949 17 C 5.434136 3.598497 4.517689 12.113565 2.540576 18 C 1.375802 6.064804 7.816796 6.845028 4.389793 19 C 6.826849 4.960208 4.705552 14.159873 3.846171 20 C 6.768928 4.565596 4.953590 13.457470 3.829727 21 C 6.083347 2.197314 1.321087 12.483871 3.520765 22 C 2.309349 6.452569 7.902798 7.752271 4.739253 23 C 7.345165 5.140502 5.021261 14.397328 4.310282 24 C 2.448499 6.838580 8.750988 5.378753 5.505861 25 C 6.509553 1.320303 1.352110 12.077391 4.057655 26 C 3.734541 7.966550 9.785664 4.820136 6.773425 27 C 2.820550 6.749150 8.844230 4.820511 5.594580 28 C 4.865295 8.865959 10.773592 3.501916 7.877827 29 C 4.202003 7.785694 9.923001 3.501749 6.886160 30 C 5.056046 8.788480 10.840432 2.586257 7.930800 31 C 6.448514 9.941902 12.019459 1.159565 9.250581 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018003 2.715248 4.196057 9.464820 2.150606 34 H 3.977842 3.295395 3.911182 11.034089 2.194111 35 H 2.727894 5.317448 7.084586 9.207605 2.809715 36 H 4.013345 5.451995 6.765718 10.959742 2.750785 37 H 3.219170 6.383883 7.831069 10.051012 3.485418 38 H 3.790120 2.022814 4.123745 9.716756 1.926986 39 H 5.191693 3.547344 4.890990 11.394906 2.708208 40 H 7.568735 5.763574 5.187620 15.010919 4.704396 41 H 7.498575 5.172829 5.592590 13.845860 4.699421 42 H 6.386842 3.221634 2.148615 13.041056 3.915775 43 H 3.348707 7.281853 8.626948 7.722482 5.747008 44 H 7.239605 2.096557 2.144263 12.325247 4.891236 45 H 4.094907 8.304120 9.957363 5.620079 7.044871 46 H 2.438929 6.065580 8.218454 5.636988 4.838873 47 H 5.828510 9.780642 11.619463 3.483766 8.844227 48 H 4.828559 7.985313 10.187751 3.483556 7.229822 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483979 17 C 3.538415 3.649100 1.392205 3.573094 4.871402 18 C 3.659983 4.400711 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712472 4.803966 2.431742 4.633042 6.126274 21 C 4.793237 2.523257 3.432140 5.994420 5.376860 22 C 3.901949 4.473673 6.137169 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155921 6.497112 24 C 4.919832 5.544275 6.993919 5.289854 3.574053 25 C 5.581895 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641919 8.275844 6.581888 4.716048 27 C 5.193692 5.855511 7.017850 5.293066 4.109099 28 C 7.334743 7.787297 9.377829 7.640354 5.960095 29 C 6.552062 7.126028 8.283785 6.557421 5.490806 30 C 7.512326 8.003226 9.385705 7.633649 6.287951 31 C 8.884027 9.332744 10.683534 8.931518 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736624 39 H 3.718251 3.897208 2.125164 3.560891 4.885708 40 H 5.153940 5.039863 3.415770 5.640875 6.466006 41 H 5.587628 5.716930 3.413998 5.323682 6.974750 42 H 4.944645 2.859099 3.758269 6.230446 5.516781 43 H 4.933408 5.329758 7.130530 5.814567 3.485205 44 H 6.436098 4.443669 4.779952 7.212144 7.011176 45 H 6.334654 6.773652 8.533655 6.910536 4.843371 46 H 4.539809 5.299944 6.186293 4.506461 3.702072 47 H 8.272115 8.666225 10.353247 8.623408 6.853539 48 H 7.012047 7.590567 8.540704 6.864718 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410760 4.182216 6.836631 4.138275 4.804066 22 C 6.631725 7.218613 1.368576 7.985684 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715246 1.466499 9.231320 9.083540 25 C 4.525752 4.135585 7.347429 5.119586 4.766204 26 C 9.090098 9.062554 2.502870 10.451019 10.430052 27 C 8.091882 7.500320 2.474429 9.379235 8.864550 28 C 10.282362 10.051920 3.768525 11.633220 11.429333 29 C 9.407743 8.663015 3.750569 10.676541 10.014238 30 C 10.429465 9.877693 4.258803 11.740389 11.245475 31 C 11.772341 11.092325 5.685474 13.067214 12.447934 32 H 2.762487 3.830825 4.305385 3.980708 4.797049 33 H 4.117811 4.453458 3.631029 5.440121 5.704010 34 H 2.948164 4.200766 4.651191 4.234478 5.202720 35 H 4.557805 3.782428 4.045014 5.573037 4.940562 36 H 3.381295 2.936641 5.318384 4.156242 3.786663 37 H 4.560107 4.568724 4.300796 5.513609 5.517177 38 H 3.949307 2.842514 4.895520 4.994760 4.151075 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353265 4.695442 7.065884 4.017491 5.210521 43 H 7.544071 8.250246 2.210291 8.889713 9.512424 44 H 5.393287 4.648546 8.085355 5.858486 5.160748 45 H 9.206281 9.448615 2.733142 10.574191 10.794254 46 H 7.338338 6.552760 2.660253 8.577060 7.901319 47 H 11.206774 11.074436 4.640916 12.568378 12.452179 48 H 9.750349 8.750783 4.615147 10.960721 10.063746 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761443 8.801035 0.000000 24 C 7.896405 2.531834 9.738134 0.000000 25 C 2.087146 7.657194 5.202295 8.122604 0.000000 26 C 8.912051 3.017880 11.033329 1.399100 9.211214 27 C 8.141508 3.764934 9.692192 1.398722 8.031962 28 C 9.995380 4.397609 12.129749 2.417550 10.092104 29 C 9.312503 4.943824 10.918375 2.418300 9.024072 30 C 10.181123 5.202204 12.082111 2.792497 10.010485 31 C 11.436394 6.605427 13.347027 4.219188 11.123804 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780976 6.088320 4.662059 3.880037 34 H 2.642337 4.406321 5.187478 5.937525 4.126717 35 H 6.316093 4.846448 5.701641 4.826103 6.494156 36 H 5.972465 5.788610 4.296701 6.344172 6.424795 37 H 6.863822 4.692747 5.909590 5.329498 7.510078 38 H 3.744419 5.590423 5.040341 5.599562 3.221468 39 H 4.668064 7.182955 3.362987 7.318940 4.213307 40 H 4.589982 8.502925 2.156410 9.959658 5.817699 41 H 5.635151 9.353993 2.137023 9.740789 5.274017 42 H 1.077115 6.822370 4.895895 8.238489 3.143558 43 H 7.510347 1.076282 9.768395 2.937898 8.441036 44 H 3.128021 8.504408 5.727346 8.732613 1.077061 45 H 9.000550 2.719318 11.276716 2.156614 9.517939 46 H 7.565211 4.027254 8.792130 2.139464 7.353715 47 H 10.826346 5.055485 13.115517 3.397027 10.980792 48 H 9.686298 5.882192 11.069595 3.398077 9.185506 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702888 5.016056 6.812682 6.247264 7.051864 34 H 6.926200 6.456181 8.163873 7.768184 8.539981 35 H 6.178236 4.575602 7.103725 5.757287 6.927356 36 H 7.653995 6.268857 8.694863 7.498363 8.630577 37 H 6.517111 5.458917 7.590485 6.699540 7.673559 38 H 6.893228 5.304875 7.759300 6.383241 7.540508 39 H 8.694845 6.926430 9.576410 7.997100 9.269958 40 H 11.122613 10.213012 12.353201 11.537614 12.547789 41 H 11.112819 9.388757 12.037314 10.458723 11.743642 42 H 9.189167 8.637605 10.351374 9.863683 10.662769 43 H 2.908290 4.307747 4.241278 5.305488 5.281415 44 H 9.824028 8.502525 10.603588 9.386965 10.406288 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370128 3.318766 0.000000 34 H 9.909970 2.561310 1.772637 0.000000 35 H 8.162805 3.051400 4.246007 4.686546 0.000000 36 H 9.899761 2.502486 4.719848 4.512907 1.770738 37 H 8.970886 2.478189 4.894800 4.821658 1.768292 38 H 8.713364 4.021779 2.544921 3.482242 3.454397 39 H 10.416459 4.278498 4.487972 4.651810 3.448744 40 H 13.901054 4.516154 6.118426 4.701617 6.456065 41 H 12.881614 5.766060 6.551630 6.204166 5.486911 42 H 11.964019 4.685923 3.630336 2.540554 6.708128 43 H 6.614329 5.154683 4.596262 5.166213 5.904581 44 H 11.432354 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834523 5.858999 6.894121 6.664564 46 H 4.584599 5.546141 4.578366 5.999173 3.685739 47 H 2.667719 8.937571 7.673784 8.976748 8.131231 48 H 2.667347 8.015248 6.766808 8.330691 5.952921 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061705 4.609044 2.381089 0.000000 40 H 4.977730 6.181756 5.966491 4.938706 0.000000 41 H 4.436611 6.201638 4.705818 2.493313 4.286128 42 H 6.206948 6.988943 4.556934 5.337550 4.233847 43 H 6.830305 5.665772 6.565508 8.234414 9.341154 44 H 7.102117 8.264602 3.738351 4.569103 6.585327 45 H 7.989534 6.769632 7.381973 9.192505 11.158740 46 H 5.410883 4.803187 4.449718 5.924750 9.460687 47 H 9.690123 8.521475 8.767001 10.624905 13.251732 48 H 7.718273 7.075739 6.508731 7.981323 11.877485 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392872 7.468866 0.000000 44 H 5.468299 4.156283 9.291929 0.000000 45 H 11.550390 9.158389 2.244359 10.207864 0.000000 46 H 8.378428 8.120500 4.776498 7.796913 4.282069 47 H 13.082082 11.137514 4.688859 11.499861 2.448300 48 H 10.402223 10.322502 6.323702 9.440386 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900743 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066479476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668317441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1090. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3301 2907. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1296 812. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000572 -0.000003220 -0.000001932 2 9 0.000000409 -0.000003347 -0.000000802 3 9 0.000000141 0.000000014 -0.000000523 4 8 -0.000000239 0.000001356 0.000000608 5 7 -0.000000643 -0.000001748 0.000003156 6 7 0.000000263 0.000000141 -0.000001285 7 7 -0.000000792 -0.000000124 0.000003615 8 7 -0.000000765 -0.000002379 0.000005107 9 7 -0.000000474 0.000004811 0.000000403 10 6 0.000000080 -0.000000315 -0.000000001 11 6 0.000000450 -0.000000650 -0.000001836 12 6 -0.000000074 -0.000001924 0.000001349 13 6 0.000000104 -0.000000180 -0.000000084 14 6 0.000000602 0.000001027 -0.000003081 15 6 0.000000626 -0.000001014 -0.000001854 16 6 0.000000200 -0.000001733 -0.000000492 17 6 -0.000000180 0.000001407 0.000000053 18 6 0.000000243 -0.000000613 -0.000001534 19 6 0.000000215 -0.000001699 -0.000000739 20 6 -0.000000107 0.000001496 0.000000036 21 6 -0.000000818 -0.000002738 0.000003696 22 6 0.000000563 -0.000002545 -0.000001635 23 6 0.000000098 -0.000000060 -0.000000380 24 6 0.000000190 0.000000504 -0.000000991 25 6 -0.000001154 -0.000000460 0.000005301 26 6 0.000000155 -0.000000222 -0.000001029 27 6 -0.000000051 0.000002331 -0.000000524 28 6 0.000000066 0.000000871 -0.000000567 29 6 -0.000000295 0.000003456 -0.000000265 30 6 -0.000000185 0.000002742 -0.000000299 31 6 -0.000000029 0.000003952 -0.000000033 32 1 0.000000617 -0.000001815 -0.000002360 33 1 -0.000000225 -0.000001613 0.000001645 34 1 0.000000014 -0.000003165 0.000000807 35 1 0.000000407 0.000002201 -0.000002581 36 1 0.000000594 0.000001329 -0.000003191 37 1 0.000000909 0.000000731 -0.000004426 38 1 -0.000000525 0.000001456 0.000001907 39 1 -0.000000255 0.000002605 0.000000468 40 1 0.000000431 -0.000002915 -0.000001007 41 1 -0.000000231 0.000002758 0.000000252 42 1 -0.000000354 -0.000004196 0.000003026 43 1 0.000000613 -0.000003417 -0.000001655 44 1 -0.000001357 0.000000414 0.000006206 45 1 0.000000409 -0.000001626 -0.000001356 46 1 -0.000000063 0.000002881 -0.000000536 47 1 0.000000177 0.000000350 -0.000000710 48 1 -0.000000332 0.000004889 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000041 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -1.05D-11 DEPred=-6.76D-12 R= 1.55D+00 Trust test= 1.55D+00 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.02553688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23646 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13198 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27492 0.00000 0.00000 0.00001 0.00001 -2.27491 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18638 0.00000 0.00000 0.00001 0.00001 -0.18637 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07002 0.00000 0.00000 0.00005 0.00005 -3.06998 D90 0.07127 0.00000 0.00000 0.00005 0.00005 0.07132 D91 0.07356 0.00000 0.00000 0.00005 0.00005 0.07361 D92 -3.06833 0.00000 0.00000 0.00005 0.00005 -3.06828 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.064301D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564439 2.599787 2 9 0 -3.557544 -0.955174 1.729975 3 9 0 -6.923254 -0.957186 -1.512638 4 8 0 -0.782793 0.322998 -1.210292 5 7 0 -2.190467 1.985946 0.815520 6 7 0 1.565186 -1.041343 0.233716 7 7 0 -1.982633 2.729242 -0.292348 8 7 0 -3.806278 3.454647 0.810972 9 7 0 8.666987 0.761073 -1.745554 10 6 0 -1.503975 -0.181576 -0.113332 11 6 0 -0.863021 -1.542987 0.272761 12 6 0 -1.380911 0.814009 1.059666 13 6 0 -2.968596 -0.394089 -0.487066 14 6 0 -0.774506 -2.470730 -0.935620 15 6 0 0.493434 -1.360968 0.887056 16 6 0 -3.929607 -0.773095 0.443012 17 6 0 -3.407205 -0.213363 -1.795958 18 6 0 2.658347 -0.932586 1.061967 19 6 0 -5.260548 -0.969027 0.133880 20 6 0 -4.733948 -0.399468 -2.159452 21 6 0 -3.286262 2.421640 1.449525 22 6 0 2.399023 -1.179768 2.382820 23 6 0 -5.637143 -0.774507 -1.182854 24 6 0 3.955747 -0.572924 0.480576 25 6 0 -2.976672 3.597024 -0.247179 26 6 0 5.120972 -0.528783 1.253740 27 6 0 4.036960 -0.265371 -0.881495 28 6 0 6.333030 -0.185359 0.687619 29 6 0 5.244320 0.078676 -1.459313 30 6 0 6.401063 0.120862 -0.675767 31 6 0 7.651074 0.474221 -1.265733 32 1 0 -1.516357 -1.984667 1.025810 33 1 0 -0.338580 1.115787 1.145164 34 1 0 -1.705194 0.377052 1.998911 35 1 0 -0.101487 -2.047709 -1.677005 36 1 0 -1.756173 -2.607103 -1.386139 37 1 0 -0.393840 -3.444401 -0.632670 38 1 0 -1.026778 1.259121 -1.300744 39 1 0 -2.679449 0.074492 -2.539662 40 1 0 -5.971761 -1.258691 0.891682 41 1 0 -5.066917 -0.258395 -3.176679 42 1 0 -3.653697 1.968009 2.354724 43 1 0 3.073735 -1.158492 3.221088 44 1 0 -3.098676 4.356348 -1.001236 45 1 0 5.086061 -0.768978 2.306756 46 1 0 3.137197 -0.299589 -1.477119 47 1 0 7.227860 -0.154924 1.291960 48 1 0 5.298162 0.315360 -2.512049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433325 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518683 4.240063 6.279772 0.000000 5 N 4.941239 3.369765 6.040001 2.975039 0.000000 6 N 2.557699 5.337469 8.666628 3.075644 4.858796 7 N 5.852302 4.488324 6.283995 2.841170 1.350205 8 N 7.008622 4.511425 5.880388 4.799396 2.183564 9 N 9.328493 12.824350 15.686372 9.475060 11.222465 10 C 3.786674 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119206 6.344859 2.384907 3.809207 12 C 3.543410 2.883930 6.361716 2.398239 1.445138 13 C 4.970099 2.361557 4.124099 2.411432 2.822548 14 C 3.954057 4.140967 6.358526 2.807210 4.993334 15 C 1.743271 4.157596 7.805692 2.977141 4.290720 16 C 5.210167 1.351983 3.580555 3.719848 3.282632 17 C 6.197014 3.606257 3.605016 2.741938 3.624531 18 C 2.533473 6.251723 9.921505 4.310580 5.664765 19 C 6.520917 2.334081 2.340032 4.850404 4.315309 20 C 7.351539 4.101266 2.349995 4.127286 4.583661 21 C 5.785913 3.399282 5.780881 4.212634 1.338865 22 C 1.710317 5.996443 10.105888 5.029186 5.791510 23 C 7.462302 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626051 11.066762 5.110330 6.666029 25 C 6.972050 4.996905 6.157737 4.057085 2.083992 26 C 4.692398 8.702025 12.365264 6.453792 7.744226 27 C 4.963130 8.060527 11.000147 4.866652 6.835871 28 C 6.063434 9.975098 13.459789 7.382102 8.796643 29 C 6.277310 9.418769 12.211704 6.037201 8.005536 30 C 6.748423 10.301422 13.394027 7.206550 8.917222 31 C 8.171207 11.689763 14.646533 8.435405 10.172161 32 H 2.788452 2.392101 6.060856 3.295996 4.032916 33 H 3.236880 3.872029 7.397232 2.524680 2.072517 34 H 3.184693 2.297467 6.429565 3.339570 2.055344 35 H 4.386791 4.974482 6.910337 2.510428 5.181398 36 H 4.820703 3.960299 5.425583 3.092552 5.111947 37 H 3.909461 4.667694 7.042289 3.831218 5.900321 38 H 5.131461 4.526935 6.302804 0.971615 2.522106 39 H 6.390508 4.478958 4.486537 2.329439 3.892300 40 H 6.938944 2.573578 2.603267 5.817682 4.983137 41 H 8.298889 5.180634 2.589078 4.749570 5.408205 42 H 5.648170 2.990745 5.848355 4.863897 2.123798 43 H 2.442510 6.799898 11.062932 6.058444 6.586810 44 H 7.925281 5.990187 6.566777 4.655635 3.121579 45 H 4.421379 8.664828 12.603445 6.928599 7.922200 46 H 4.892386 7.452167 10.081982 3.978081 6.234088 47 H 6.760359 10.823918 14.448648 8.405964 9.670326 48 H 7.097903 9.901139 12.328065 6.218733 8.363201 6 7 8 9 10 6 N 0.000000 7 N 5.203947 0.000000 8 N 7.028497 2.251491 0.000000 9 N 7.589585 10.927026 13.014358 0.000000 10 C 3.206148 2.955338 4.401938 10.344138 0.000000 11 C 2.479790 4.452506 5.824841 10.010162 1.553489 12 C 3.578269 2.420356 3.594054 10.432273 1.543457 13 C 4.636124 3.281041 4.147214 11.760314 1.526419 14 C 2.980713 5.377087 6.881302 10.012110 2.539390 15 C 1.295247 4.924603 6.456273 8.845375 2.526140 16 C 5.505316 4.074043 4.245516 12.877021 2.557949 17 C 5.434132 3.598496 4.517702 12.113554 2.540576 18 C 1.375801 6.064804 7.816790 6.845028 4.389791 19 C 6.826847 4.960200 4.705554 14.159864 3.846171 20 C 6.768925 4.565593 4.953604 13.457460 3.829727 21 C 6.083337 2.197314 1.321087 12.483836 3.520768 22 C 2.309349 6.452580 7.902802 7.752271 4.739256 23 C 7.345163 5.140496 5.021269 14.397318 4.310281 24 C 2.448498 6.838572 8.750973 5.378753 5.505855 25 C 6.509545 1.320303 1.352110 12.077356 4.057656 26 C 3.734539 7.966575 9.785682 4.820136 6.773431 27 C 2.820550 6.749096 8.844171 4.820512 5.594556 28 C 4.865294 8.865973 10.773599 3.501916 7.877829 29 C 4.202002 7.785638 9.922939 3.501749 6.886137 30 C 5.056045 8.788458 10.840403 2.586257 7.930790 31 C 6.448513 9.941876 12.019425 1.159565 9.250569 32 H 3.318611 4.916899 5.905594 10.905047 2.132823 33 H 3.017991 2.715250 4.196056 9.464793 2.150606 34 H 3.977831 3.295395 3.911182 11.034067 2.194111 35 H 2.727897 5.317447 7.084591 9.207610 2.809714 36 H 4.013348 5.451993 6.765725 10.959747 2.750785 37 H 3.219176 6.383882 7.831073 10.051025 3.485418 38 H 3.790116 2.022814 4.123749 9.716737 1.926985 39 H 5.191689 3.547347 4.891006 11.394894 2.708207 40 H 7.568733 5.763565 5.187618 15.010909 4.704396 41 H 7.498572 5.172828 5.592607 13.845850 4.699421 42 H 6.386831 3.221634 2.148615 13.041021 3.915779 43 H 3.348707 7.281865 8.626952 7.722482 5.747012 44 H 7.239599 2.096557 2.144263 12.325212 4.891238 45 H 4.094904 8.304174 9.957413 5.620080 7.044887 46 H 2.438929 6.065488 8.218363 5.636989 4.838834 47 H 5.828508 9.780676 11.619491 3.483766 8.844235 48 H 4.828559 7.985228 10.187660 3.483556 7.229789 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876368 3.848210 2.482216 0.000000 16 C 3.166333 3.065128 1.390048 3.838912 4.483979 17 C 3.538413 3.649102 1.392205 3.573092 4.871401 18 C 3.659982 4.400706 5.861056 4.259193 2.213809 19 C 4.436999 4.368967 2.443189 4.850104 5.816288 20 C 4.712470 4.803967 2.431742 4.633041 6.126273 21 C 4.793239 2.523257 3.432146 5.994424 5.376858 22 C 3.901949 4.473677 6.137171 4.769687 2.429281 23 C 5.049913 5.066339 2.783879 5.155922 6.497111 24 C 4.919831 5.544263 6.993915 5.289856 3.574052 25 C 5.581897 3.464025 3.998324 6.491619 6.157095 26 C 6.148097 6.641931 8.275848 6.581878 4.716046 27 C 5.193691 5.855468 7.017832 5.293085 4.109098 28 C 7.334740 7.787301 9.377831 7.640347 5.960093 29 C 6.552060 7.125986 8.283765 6.557438 5.490805 30 C 7.512324 8.003206 9.385696 7.633653 6.287950 31 C 8.884026 9.332722 10.683524 8.931524 7.696378 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625487 34 H 2.715768 1.085482 2.893255 4.193747 3.015112 35 H 2.153199 4.161217 3.517205 1.086993 2.720285 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676907 3.756160 3.736627 39 H 3.718248 3.897210 2.125164 3.560886 4.885707 40 H 5.153941 5.039862 3.415770 5.640880 6.466006 41 H 5.587625 5.716932 3.413998 5.323679 6.974749 42 H 4.944647 2.859099 3.758277 6.230450 5.516778 43 H 4.933408 5.329764 7.130532 5.814564 3.485205 44 H 6.436100 4.443670 4.779952 7.212147 7.011178 45 H 6.334651 6.773686 8.533668 6.910514 4.843368 46 H 4.539809 5.299876 6.186262 4.506495 3.702071 47 H 8.272112 8.666241 10.353253 8.623395 6.853538 48 H 7.012046 7.590508 8.540677 6.864745 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743585 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410762 4.182228 6.836623 4.138279 4.804078 22 C 6.631726 7.218615 1.368576 7.985685 8.492371 23 C 2.357779 2.379790 8.595311 1.383275 1.382085 24 C 7.887984 7.715242 1.466499 9.231316 9.083536 25 C 4.525748 4.135592 7.347427 5.119582 4.766210 26 C 9.090102 9.062558 2.502869 10.451022 10.430055 27 C 8.091866 7.500303 2.474428 9.379220 8.864535 28 C 10.282363 10.051921 3.768525 11.633221 11.429334 29 C 9.407725 8.662997 3.750568 10.676526 10.014223 30 C 10.429456 9.877684 4.258802 11.740381 11.245467 31 C 11.772331 11.092315 5.685474 13.067206 12.447925 32 H 2.762487 3.830822 4.305384 3.980708 4.797046 33 H 4.117810 4.453458 3.631023 5.440120 5.704011 34 H 2.948164 4.200769 4.651184 4.234479 5.202722 35 H 4.557808 3.782426 4.045015 5.573040 4.940561 36 H 3.381300 2.936639 5.318385 4.156247 3.786661 37 H 4.560112 4.568722 4.300797 5.513613 5.517175 38 H 3.949304 2.842512 4.895522 4.994757 4.151073 39 H 3.343298 1.079623 6.517515 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353270 4.695455 7.065874 4.017499 5.210535 43 H 7.544073 8.250248 2.210291 8.889715 9.512426 44 H 5.393282 4.648552 8.085355 5.858481 5.160753 45 H 9.206293 9.448626 2.733141 10.574201 10.794264 46 H 7.338312 6.552731 2.660252 8.577038 7.901296 47 H 11.206780 11.074442 4.640916 12.568383 12.452185 48 H 9.750325 8.750757 4.615147 10.960700 10.063723 21 22 23 24 25 21 C 0.000000 22 C 6.794383 0.000000 23 C 4.761451 8.801036 0.000000 24 C 7.896390 2.531834 9.738130 0.000000 25 C 2.087147 7.657202 5.202295 8.122594 0.000000 26 C 8.912066 3.017882 11.033332 1.399100 9.211237 27 C 8.141453 3.764932 9.692178 1.398722 8.031904 28 C 9.995385 4.397610 12.129750 2.417550 10.092117 29 C 9.312446 4.943823 10.918361 2.418300 9.024010 30 C 10.181096 5.202203 12.082104 2.792497 10.010459 31 C 11.436363 6.605427 13.347019 4.219188 11.123774 32 H 4.767352 4.221319 4.829448 5.677519 5.908325 33 H 3.238320 3.780983 6.088320 4.662045 3.880037 34 H 2.642336 4.406322 5.187479 5.937512 4.126717 35 H 6.316096 4.846446 5.701642 4.826105 6.494159 36 H 5.972472 5.788608 4.296703 6.344174 6.424799 37 H 6.863824 4.692741 5.909592 5.329503 7.510080 38 H 3.744423 5.590432 5.040338 5.599558 3.221472 39 H 4.668077 7.182957 3.362987 7.318935 4.213319 40 H 4.589982 8.502925 2.156410 9.959654 5.817692 41 H 5.635165 9.353994 2.137022 9.740786 5.274026 42 H 1.077115 6.822368 4.895908 8.238472 3.143558 43 H 7.510349 1.076282 9.768396 2.937898 8.441045 44 H 3.128021 8.504418 5.727344 8.732605 1.077061 45 H 9.000593 2.719321 11.276725 2.156613 9.517995 46 H 7.565128 4.027250 8.792109 2.139464 7.353620 47 H 10.826369 5.055487 13.115521 3.397027 10.980826 48 H 9.686218 5.882190 11.069574 3.398077 9.185414 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381130 2.782169 0.000000 29 C 2.782963 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397776 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798947 6.118262 8.060072 7.492662 8.367446 33 H 5.702904 5.016004 6.812688 6.247214 7.051840 34 H 6.926208 6.456143 8.163874 7.768146 8.539961 35 H 6.178226 4.575621 7.103718 5.757304 6.927361 36 H 7.653986 6.268873 8.694857 7.498378 8.630581 37 H 6.517094 5.458950 7.590474 6.699572 7.673569 38 H 6.893245 5.304836 7.759310 6.383202 7.540494 39 H 8.694850 6.926411 9.576411 7.997080 9.269949 40 H 11.122616 10.212999 12.353201 11.537600 12.547782 41 H 11.112822 9.388743 12.037314 10.458708 11.743635 42 H 9.189176 8.637552 10.351375 9.863629 10.662740 43 H 2.908293 4.307744 4.241280 5.305486 5.281415 44 H 9.824055 8.502466 10.603605 9.386901 10.406263 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370102 3.318767 0.000000 34 H 9.909949 2.561309 1.772638 0.000000 35 H 8.162811 3.051400 4.246004 4.686544 0.000000 36 H 9.899766 2.502486 4.719848 4.512908 1.770738 37 H 8.970898 2.478190 4.894799 4.821657 1.768292 38 H 8.713347 4.021779 2.544922 3.482243 3.454397 39 H 10.416448 4.278494 4.487973 4.651812 3.448739 40 H 13.901045 4.516155 6.118425 4.701617 6.456069 41 H 12.881605 5.766057 6.551631 6.204168 5.486908 42 H 11.963986 4.685924 3.630333 2.540553 6.708131 43 H 6.614329 5.154683 4.596270 5.166215 5.904579 44 H 11.432323 6.842597 4.767222 5.174695 7.102940 45 H 4.570286 6.834519 5.859042 6.894150 6.664544 46 H 4.584600 5.546143 4.578284 5.999115 3.685777 47 H 2.667720 8.937568 7.673805 8.976761 8.131218 48 H 2.667347 8.015250 6.766739 8.330640 5.952948 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792708 0.000000 39 H 3.061699 4.609039 2.381089 0.000000 40 H 4.977737 6.181762 5.966487 4.938706 0.000000 41 H 4.436607 6.201635 4.705817 2.493313 4.286128 42 H 6.206956 6.988947 4.556938 5.337563 4.233852 43 H 6.830302 5.665766 6.565518 8.234416 9.341155 44 H 7.102120 8.264604 3.738354 4.569114 6.585319 45 H 7.989515 6.769595 7.382008 9.192516 11.158749 46 H 5.410912 4.803245 4.449648 5.924720 9.460666 47 H 9.690111 8.521453 8.767023 10.624911 13.251737 48 H 7.718297 7.075786 6.508672 7.981294 11.877465 41 42 43 44 45 41 H 0.000000 42 H 6.127845 0.000000 43 H 10.392873 7.468864 0.000000 44 H 5.468307 4.156283 9.291940 0.000000 45 H 11.550399 9.158426 2.244366 10.207924 0.000000 46 H 8.378406 8.120423 4.776494 7.796815 4.282068 47 H 13.082087 11.137531 4.688863 11.499899 2.448301 48 H 10.402201 10.322428 6.323700 9.440288 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473664 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900737 0.0620333 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4070616097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3672454079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2388 762. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000776 -0.000003322 -0.000002086 2 9 0.000000395 -0.000003329 -0.000000867 3 9 0.000000079 0.000000003 -0.000000527 4 8 -0.000000225 0.000001388 0.000000668 5 7 -0.000000401 -0.000001733 0.000002822 6 7 0.000000308 0.000000110 -0.000001499 7 7 -0.000000858 -0.000000251 0.000004319 8 7 -0.000001184 -0.000001989 0.000005073 9 7 -0.000000349 0.000004829 0.000000347 10 6 -0.000000072 -0.000000246 0.000000044 11 6 0.000000416 -0.000000584 -0.000001859 12 6 -0.000000286 -0.000001693 0.000001314 13 6 -0.000000048 -0.000000270 -0.000000165 14 6 0.000000603 0.000001001 -0.000003112 15 6 0.000000243 -0.000001041 -0.000001640 16 6 0.000000284 -0.000001729 -0.000000624 17 6 -0.000000064 0.000001399 0.000000269 18 6 0.000000444 -0.000000703 -0.000001129 19 6 0.000000347 -0.000001709 -0.000000618 20 6 -0.000000088 0.000001518 0.000000004 21 6 -0.000000358 -0.000003027 0.000003554 22 6 0.000000498 -0.000002410 -0.000001678 23 6 0.000000061 -0.000000064 -0.000000408 24 6 0.000000179 0.000000480 -0.000000956 25 6 -0.000001036 -0.000000642 0.000005068 26 6 0.000000304 -0.000000167 -0.000001027 27 6 -0.000000011 0.000002334 -0.000000650 28 6 0.000000103 0.000000940 -0.000000749 29 6 -0.000000090 0.000003450 -0.000000226 30 6 -0.000000091 0.000002739 -0.000000266 31 6 -0.000000461 0.000003856 0.000000158 32 1 0.000000664 -0.000001801 -0.000002400 33 1 -0.000000275 -0.000001647 0.000001655 34 1 0.000000073 -0.000003153 0.000000754 35 1 0.000000422 0.000002195 -0.000002595 36 1 0.000000616 0.000001341 -0.000003175 37 1 0.000000912 0.000000716 -0.000004419 38 1 -0.000000487 0.000001409 0.000001897 39 1 -0.000000304 0.000002599 0.000000478 40 1 0.000000393 -0.000002927 -0.000001016 41 1 -0.000000248 0.000002767 0.000000220 42 1 -0.000000408 -0.000004195 0.000003142 43 1 0.000000560 -0.000003395 -0.000001727 44 1 -0.000001397 0.000000462 0.000006209 45 1 0.000000400 -0.000001590 -0.000001351 46 1 -0.000000080 0.000002856 -0.000000567 47 1 0.000000095 0.000000376 -0.000000731 48 1 -0.000000351 0.000004852 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000047 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 2.59D-11 DEPred=-1.06D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.25530269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00001 -0.00001 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00001 -0.00001 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27491 -0.00000 0.00000 -0.00002 -0.00002 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18637 -0.00000 0.00000 -0.00002 -0.00002 -0.18638 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13943 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06998 -0.00000 0.00000 -0.00006 -0.00006 -3.07004 D90 0.07132 -0.00000 0.00000 -0.00006 -0.00006 0.07125 D91 0.07361 -0.00000 0.00000 -0.00006 -0.00006 0.07355 D92 -3.06828 -0.00000 0.00000 -0.00006 -0.00006 -3.06834 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.901531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564426 2.599779 2 9 0 -3.557544 -0.955203 1.729967 3 9 0 -6.923252 -0.957186 -1.512647 4 8 0 -0.782796 0.323020 -1.210281 5 7 0 -2.190479 1.985943 0.815543 6 7 0 1.565190 -1.041341 0.233708 7 7 0 -1.982640 2.729253 -0.292314 8 7 0 -3.806304 3.454631 0.810994 9 7 0 8.667007 0.761028 -1.745558 10 6 0 -1.503978 -0.181568 -0.113328 11 6 0 -0.863018 -1.542979 0.272752 12 6 0 -1.380921 0.814007 1.059680 13 6 0 -2.968598 -0.394083 -0.487067 14 6 0 -0.774501 -2.470710 -0.935639 15 6 0 0.493437 -1.360962 0.887047 16 6 0 -3.929607 -0.773108 0.443006 17 6 0 -3.407207 -0.213339 -1.795955 18 6 0 2.658350 -0.932580 1.061960 19 6 0 -5.260547 -0.969042 0.133870 20 6 0 -4.733949 -0.399446 -2.159453 21 6 0 -3.286284 2.421622 1.449542 22 6 0 2.399023 -1.179755 2.382813 23 6 0 -5.637143 -0.774504 -1.182861 24 6 0 3.955753 -0.572924 0.480570 25 6 0 -2.976688 3.597026 -0.247147 26 6 0 5.120963 -0.528711 1.253752 27 6 0 4.036985 -0.265453 -0.881519 28 6 0 6.333025 -0.185298 0.687632 29 6 0 5.244349 0.078582 -1.459337 30 6 0 6.401076 0.120840 -0.675773 31 6 0 7.651091 0.474186 -1.265738 32 1 0 -1.516351 -1.984670 1.025797 33 1 0 -0.338591 1.115787 1.145184 34 1 0 -1.705205 0.377040 1.998919 35 1 0 -0.101483 -2.047680 -1.677020 36 1 0 -1.756168 -2.607081 -1.386159 37 1 0 -0.393831 -3.444384 -0.632698 38 1 0 -1.026781 1.259144 -1.300723 39 1 0 -2.679453 0.074530 -2.539655 40 1 0 -5.971759 -1.258722 0.891668 41 1 0 -5.066919 -0.258359 -3.176677 42 1 0 -3.653724 1.967978 2.354733 43 1 0 3.073734 -1.158479 3.221083 44 1 0 -3.098691 4.356357 -1.001197 45 1 0 5.086038 -0.768835 2.306784 46 1 0 3.137233 -0.299725 -1.477157 47 1 0 7.227842 -0.154805 1.291987 48 1 0 5.298204 0.315201 -2.512086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433320 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518673 4.240064 6.279774 0.000000 5 N 4.941225 3.369774 6.040002 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075650 4.858809 7 N 5.852285 4.488335 6.284003 2.841170 1.350205 8 N 7.008610 4.511432 5.880375 4.799390 2.183564 9 N 9.328493 12.824366 15.686385 9.475080 11.222506 10 C 3.786667 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119203 6.344859 2.384906 3.809208 12 C 3.543397 2.883933 6.361716 2.398238 1.445137 13 C 4.970094 2.361557 4.124099 2.411433 2.822549 14 C 3.954063 4.140959 6.358525 2.807210 4.993334 15 C 1.743272 4.157595 7.805693 2.977138 4.290721 16 C 5.210163 1.351983 3.580555 3.719849 3.282638 17 C 6.197011 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251726 9.921508 4.310580 5.664772 19 C 6.520914 2.334081 2.340032 4.850404 4.315313 20 C 7.351537 4.101266 2.349995 4.127287 4.583658 21 C 5.785903 3.399288 5.780869 4.212629 1.338865 22 C 1.710317 5.996442 10.105887 5.029178 5.791503 23 C 7.462300 3.583567 1.340227 4.976947 4.846976 24 C 3.971408 7.626058 11.066767 5.110336 6.666046 25 C 6.972035 4.996915 6.157736 4.057081 2.083992 26 C 4.692397 8.702020 12.365261 6.453780 7.744204 27 C 4.963132 8.060550 11.000164 4.866690 6.835942 28 C 6.063433 9.975097 13.459789 7.382097 8.796634 29 C 6.277312 9.418794 12.211722 6.037238 8.005608 30 C 6.748423 10.301435 13.394037 7.206566 8.917256 31 C 8.171208 11.689777 14.646544 8.435423 10.172199 32 H 2.788454 2.392096 6.060858 3.295995 4.032918 33 H 3.236861 3.872031 7.397232 2.524681 2.072516 34 H 3.184683 2.297469 6.429563 3.339570 2.055345 35 H 4.386795 4.974477 6.910335 2.510429 5.181398 36 H 4.820708 3.960290 5.425580 3.092552 5.111946 37 H 3.909473 4.667685 7.042287 3.831218 5.900321 38 H 5.131446 4.526938 6.302809 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329440 3.892293 40 H 6.938942 2.573578 2.603267 5.817683 4.983144 41 H 8.298888 5.180633 2.589078 4.749571 5.408200 42 H 5.648163 2.990747 5.848336 4.863892 2.123798 43 H 2.442509 6.799896 11.062931 6.058436 6.586801 44 H 7.925264 5.990198 6.566779 4.655630 3.121579 45 H 4.421378 8.664811 12.603435 6.928572 7.922140 46 H 4.892390 7.452203 10.082008 3.978148 6.234202 47 H 6.760357 10.823909 14.448643 8.405950 9.670294 48 H 7.097906 9.901172 12.328091 6.218787 8.363305 6 7 8 9 10 6 N 0.000000 7 N 5.203957 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589587 10.927067 13.014412 0.000000 10 C 3.206156 2.955339 4.401933 10.344157 0.000000 11 C 2.479790 4.452507 5.824838 10.010165 1.553489 12 C 3.578284 2.420356 3.594054 10.432306 1.543457 13 C 4.636129 3.281047 4.147205 11.760331 1.526419 14 C 2.980708 5.377089 6.881295 10.012101 2.539391 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505320 4.074053 4.245515 12.877036 2.557949 17 C 5.434138 3.598497 4.517684 12.113570 2.540576 18 C 1.375802 6.064805 7.816799 6.845028 4.389795 19 C 6.826850 4.960211 4.705550 14.159878 3.846171 20 C 6.768929 4.565596 4.953584 13.457475 3.829727 21 C 6.083351 2.197314 1.321087 12.483886 3.520763 22 C 2.309349 6.452566 7.902798 7.752271 4.739252 23 C 7.345166 5.140504 5.021256 14.397333 4.310282 24 C 2.448499 6.838584 8.750994 5.378753 5.505864 25 C 6.509556 1.320303 1.352110 12.077406 4.057654 26 C 3.734542 7.966544 9.785660 4.820136 6.773423 27 C 2.820550 6.749170 8.844252 4.820511 5.594588 28 C 4.865296 8.865956 10.773592 3.501916 7.877827 29 C 4.202003 7.785715 9.923024 3.501749 6.886169 30 C 5.056047 8.788490 10.840445 2.586257 7.930805 31 C 6.448515 9.941913 12.019474 1.159565 9.250586 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018008 2.715248 4.196058 9.464832 2.150606 34 H 3.977846 3.295395 3.911183 11.034098 2.194111 35 H 2.727892 5.317448 7.084584 9.207603 2.809715 36 H 4.013344 5.451995 6.765715 10.959740 2.750784 37 H 3.219167 6.383883 7.831067 10.051006 3.485418 38 H 3.790122 2.022814 4.123743 9.716765 1.926986 39 H 5.191695 3.547343 4.890984 11.394912 2.708208 40 H 7.568736 5.763578 5.187619 15.010923 4.704396 41 H 7.498577 5.172829 5.592582 13.845865 4.699421 42 H 6.386847 3.221633 2.148615 13.041071 3.915774 43 H 3.348707 7.281849 8.626947 7.722482 5.747007 44 H 7.239607 2.096557 2.144263 12.325263 4.891235 45 H 4.094909 8.304104 9.957349 5.620079 7.044866 46 H 2.438929 6.065613 8.218487 5.636988 4.838887 47 H 5.828511 9.780633 11.619456 3.483766 8.844225 48 H 4.828559 7.985344 10.187784 3.483556 7.229834 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876371 3.848211 2.482215 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483979 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793236 2.523257 3.432138 5.994419 5.376861 22 C 3.901949 4.473672 6.137169 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919832 5.544279 6.993922 5.289853 3.574053 25 C 5.581895 3.464024 3.998322 6.491615 6.157094 26 C 6.148100 6.641916 8.275843 6.581891 4.716048 27 C 5.193693 5.855526 7.017858 5.293060 4.109099 28 C 7.334743 7.787297 9.377830 7.640356 5.960095 29 C 6.552062 7.126043 8.283792 6.557415 5.490807 30 C 7.512327 8.003234 9.385709 7.633647 6.287952 31 C 8.884028 9.332753 10.683539 8.931516 7.696379 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153200 4.161219 3.517204 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756161 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885709 40 H 5.153939 5.039863 3.415770 5.640874 6.466006 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944645 2.859099 3.758265 6.230444 5.516782 43 H 4.933408 5.329757 7.130529 5.814568 3.485205 44 H 6.436097 4.443669 4.779951 7.212143 7.011176 45 H 6.334655 6.773641 8.533651 6.910543 4.843372 46 H 4.539810 5.299968 6.186304 4.506449 3.702073 47 H 8.272116 8.666220 10.353245 8.623412 6.853540 48 H 7.012048 7.590588 8.540714 6.864709 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743588 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182211 6.836634 4.138273 4.804061 22 C 6.631724 7.218613 1.368576 7.985684 8.492370 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887990 7.715248 1.466499 9.231321 9.083542 25 C 4.525753 4.135582 7.347431 5.119587 4.766201 26 C 9.090097 9.062553 2.502870 10.451018 10.430052 27 C 8.091889 7.500327 2.474429 9.379240 8.864556 28 C 10.282362 10.051921 3.768526 11.633220 11.429333 29 C 9.407749 8.663022 3.750569 10.676547 10.014245 30 C 10.429469 9.877697 4.258803 11.740392 11.245479 31 C 11.772345 11.092330 5.685475 13.067218 12.447939 32 H 2.762486 3.830826 4.305385 3.980707 4.797050 33 H 4.117812 4.453457 3.631032 5.440121 5.704010 34 H 2.948164 4.200766 4.651194 4.234478 5.202719 35 H 4.557804 3.782429 4.045014 5.573036 4.940563 36 H 3.381293 2.936642 5.318384 4.156240 3.786664 37 H 4.560106 4.568725 4.300795 5.513607 5.517178 38 H 3.949308 2.842515 4.895520 4.994761 4.151076 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079593 42 H 3.353262 4.695437 7.065889 4.017487 5.210515 43 H 7.544071 8.250246 2.210291 8.889713 9.512424 44 H 5.393288 4.648543 8.085356 5.858488 5.160745 45 H 9.206277 9.448611 2.733142 10.574188 10.794252 46 H 7.338348 6.552770 2.660254 8.577068 7.901328 47 H 11.206772 11.074435 4.640916 12.568376 12.452178 48 H 9.750358 8.750793 4.615148 10.960729 10.063755 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761439 8.801035 0.000000 24 C 7.896411 2.531834 9.738136 0.000000 25 C 2.087146 7.657192 5.202294 8.122610 0.000000 26 C 8.912048 3.017879 11.033329 1.399100 9.211208 27 C 8.141528 3.764935 9.692197 1.398722 8.031984 28 C 9.995381 4.397608 12.129749 2.417551 10.092102 29 C 9.312524 4.943825 10.918381 2.418300 9.024095 30 C 10.181135 5.202204 12.082114 2.792497 10.010496 31 C 11.436408 6.605427 13.347032 4.219188 11.123818 32 H 4.767351 4.221320 4.829450 5.677519 5.908325 33 H 3.238322 3.780974 6.088320 4.662065 3.880037 34 H 2.642337 4.406321 5.187477 5.937530 4.126717 35 H 6.316091 4.846449 5.701640 4.826102 6.494155 36 H 5.972463 5.788611 4.296701 6.344171 6.424793 37 H 6.863820 4.692748 5.909590 5.329496 7.510076 38 H 3.744418 5.590420 5.040342 5.599565 3.221467 39 H 4.668059 7.182955 3.362987 7.318942 4.213302 40 H 4.589981 8.502925 2.156410 9.959659 5.817700 41 H 5.635146 9.353993 2.137023 9.740791 5.274013 42 H 1.077115 6.822372 4.895890 8.238496 3.143558 43 H 7.510347 1.076282 9.768394 2.937898 8.441033 44 H 3.128021 8.504405 5.727345 8.732618 1.077061 45 H 9.000537 2.719317 11.276713 2.156614 9.517923 46 H 7.565241 4.027255 8.792139 2.139464 7.353749 47 H 10.826341 5.055484 13.115516 3.397027 10.980784 48 H 9.686328 5.882192 11.069603 3.398078 9.185540 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060075 7.492660 8.367447 33 H 5.702885 5.016075 6.812682 6.247283 7.051873 34 H 6.926198 6.456195 8.163874 7.768198 8.539988 35 H 6.178239 4.575595 7.103727 5.757281 6.927354 36 H 7.653998 6.268851 8.694865 7.498358 8.630575 37 H 6.517116 5.458905 7.590488 6.699529 7.673554 38 H 6.893223 5.304889 7.759298 6.383256 7.540515 39 H 8.694845 6.926437 9.576411 7.997108 9.269963 40 H 11.122612 10.213017 12.353201 11.537620 12.547792 41 H 11.112819 9.388762 12.037314 10.458730 11.743646 42 H 9.189165 8.637624 10.351376 9.863703 10.662781 43 H 2.908289 4.307747 4.241277 5.305489 5.281415 44 H 9.824021 8.502547 10.603586 9.386989 10.406300 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370138 3.318766 0.000000 34 H 9.909979 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246007 4.686547 0.000000 36 H 9.899759 2.502486 4.719848 4.512907 1.770738 37 H 8.970881 2.478189 4.894800 4.821658 1.768292 38 H 8.713372 4.021779 2.544920 3.482242 3.454397 39 H 10.416464 4.278499 4.487971 4.651809 3.448746 40 H 13.901057 4.516154 6.118426 4.701617 6.456063 41 H 12.881618 5.766062 6.551629 6.204165 5.486912 42 H 11.964032 4.685922 3.630337 2.540554 6.708127 43 H 6.614329 5.154683 4.596259 5.166212 5.904582 44 H 11.432368 6.842597 4.767221 5.174695 7.102935 45 H 4.570285 6.834525 5.858986 6.894112 6.664571 46 H 4.584599 5.546140 4.578395 5.999194 3.685725 47 H 2.667719 8.937572 7.673778 8.976745 8.131235 48 H 2.667347 8.015247 6.766833 8.330710 5.952912 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061707 4.609046 2.381089 0.000000 40 H 4.977728 6.181754 5.966492 4.938706 0.000000 41 H 4.436612 6.201639 4.705819 2.493312 4.286128 42 H 6.206945 6.988942 4.556933 5.337545 4.233844 43 H 6.830305 5.665774 6.565505 8.234413 9.341154 44 H 7.102115 8.264600 3.738349 4.569098 6.585330 45 H 7.989540 6.769644 7.381962 9.192501 11.158737 46 H 5.410873 4.803166 4.449743 5.924762 9.460695 47 H 9.690127 8.521482 8.766996 10.624904 13.251730 48 H 7.718264 7.075722 6.508753 7.981334 11.877493 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392871 7.468868 0.000000 44 H 5.468295 4.156282 9.291926 0.000000 45 H 11.550388 9.158378 2.244356 10.207846 0.000000 46 H 8.378436 8.120527 4.776500 7.796947 4.282069 47 H 13.082081 11.137510 4.688858 11.499851 2.448299 48 H 10.402232 10.322530 6.323703 9.440422 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900746 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064630527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666468480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2665. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2993 2430. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1300 386. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000003143 -0.000001985 2 9 0.000000403 -0.000003354 -0.000000783 3 9 0.000000117 0.000000011 -0.000000534 4 8 -0.000000257 0.000001410 0.000000596 5 7 -0.000000642 -0.000001627 0.000002992 6 7 0.000000257 0.000000183 -0.000001348 7 7 -0.000000940 -0.000000226 0.000003726 8 7 -0.000000832 -0.000002273 0.000005057 9 7 -0.000000442 0.000004827 0.000000387 10 6 0.000000067 -0.000000331 0.000000027 11 6 0.000000472 -0.000000635 -0.000001825 12 6 -0.000000081 -0.000001859 0.000001382 13 6 0.000000108 -0.000000177 -0.000000118 14 6 0.000000597 0.000001020 -0.000003063 15 6 0.000000593 -0.000001106 -0.000001779 16 6 0.000000260 -0.000001714 -0.000000505 17 6 -0.000000158 0.000001402 0.000000099 18 6 0.000000290 -0.000000592 -0.000001462 19 6 0.000000161 -0.000001709 -0.000000747 20 6 -0.000000104 0.000001494 0.000000024 21 6 -0.000000678 -0.000002932 0.000003784 22 6 0.000000527 -0.000002603 -0.000001645 23 6 0.000000131 -0.000000054 -0.000000377 24 6 0.000000166 0.000000513 -0.000001030 25 6 -0.000001003 -0.000000441 0.000005235 26 6 0.000000219 -0.000000210 -0.000001046 27 6 -0.000000037 0.000002339 -0.000000533 28 6 0.000000070 0.000000894 -0.000000681 29 6 -0.000000212 0.000003457 -0.000000214 30 6 -0.000000129 0.000002750 -0.000000274 31 6 -0.000000191 0.000003897 0.000000041 32 1 0.000000625 -0.000001821 -0.000002357 33 1 -0.000000238 -0.000001628 0.000001645 34 1 0.000000020 -0.000003178 0.000000811 35 1 0.000000410 0.000002206 -0.000002589 36 1 0.000000589 0.000001325 -0.000003198 37 1 0.000000912 0.000000725 -0.000004430 38 1 -0.000000513 0.000001432 0.000001896 39 1 -0.000000260 0.000002606 0.000000463 40 1 0.000000435 -0.000002916 -0.000001003 41 1 -0.000000234 0.000002758 0.000000262 42 1 -0.000000401 -0.000004207 0.000003047 43 1 0.000000625 -0.000003423 -0.000001660 44 1 -0.000001375 0.000000425 0.000006214 45 1 0.000000392 -0.000001625 -0.000001332 46 1 -0.000000083 0.000002872 -0.000000541 47 1 0.000000147 0.000000354 -0.000000718 48 1 -0.000000343 0.000004880 0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006214 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000032 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -3.82D-11 DEPred=-1.90D-11 R= 2.01D+00 Trust test= 2.01D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.82856420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18638 0.00000 0.00000 0.00001 0.00001 -0.18637 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07004 0.00000 0.00000 0.00004 0.00004 -3.07000 D90 0.07125 0.00000 0.00000 0.00004 0.00004 0.07129 D91 0.07355 0.00000 0.00000 0.00004 0.00004 0.07358 D92 -3.06834 0.00000 0.00000 0.00004 0.00004 -3.06831 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.358579D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564437 2.599783 2 9 0 -3.557543 -0.955183 1.729972 3 9 0 -6.923254 -0.957184 -1.512640 4 8 0 -0.782794 0.323004 -1.210290 5 7 0 -2.190470 1.985944 0.815527 6 7 0 1.565187 -1.041343 0.233713 7 7 0 -1.982635 2.729244 -0.292338 8 7 0 -3.806283 3.454644 0.810982 9 7 0 8.666993 0.761061 -1.745553 10 6 0 -1.503976 -0.181574 -0.113332 11 6 0 -0.863020 -1.542985 0.272757 12 6 0 -1.380914 0.814007 1.059670 13 6 0 -2.968597 -0.394087 -0.487067 14 6 0 -0.774505 -2.470724 -0.935628 15 6 0 0.493435 -1.360967 0.887052 16 6 0 -3.929607 -0.773099 0.443010 17 6 0 -3.407206 -0.213355 -1.795957 18 6 0 2.658348 -0.932585 1.061964 19 6 0 -5.260548 -0.969031 0.133877 20 6 0 -4.733949 -0.399461 -2.159452 21 6 0 -3.286266 2.421635 1.449533 22 6 0 2.399022 -1.179767 2.382817 23 6 0 -5.637144 -0.774505 -1.182856 24 6 0 3.955749 -0.572924 0.480574 25 6 0 -2.976675 3.597025 -0.247168 26 6 0 5.120968 -0.528755 1.253745 27 6 0 4.036969 -0.265401 -0.881504 28 6 0 6.333027 -0.185333 0.687625 29 6 0 5.244330 0.078642 -1.459321 30 6 0 6.401067 0.120856 -0.675768 31 6 0 7.651079 0.474212 -1.265733 32 1 0 -1.516355 -1.984669 1.025805 33 1 0 -0.338583 1.115785 1.145169 34 1 0 -1.705196 0.377047 1.998913 35 1 0 -0.101486 -2.047700 -1.677011 36 1 0 -1.756172 -2.607096 -1.386147 37 1 0 -0.393837 -3.444396 -0.632681 38 1 0 -1.026780 1.259127 -1.300739 39 1 0 -2.679451 0.074504 -2.539660 40 1 0 -5.971760 -1.258700 0.891679 41 1 0 -5.066919 -0.258383 -3.176678 42 1 0 -3.653702 1.968001 2.354730 43 1 0 3.073734 -1.158491 3.221086 44 1 0 -3.098680 4.356352 -1.001222 45 1 0 5.086051 -0.768923 2.306767 46 1 0 3.137210 -0.299641 -1.477134 47 1 0 7.227852 -0.154876 1.291972 48 1 0 5.298177 0.315301 -2.512062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433323 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518680 4.240063 6.279773 0.000000 5 N 4.941234 3.369767 6.040001 2.975038 0.000000 6 N 2.557699 5.337469 8.666629 3.075646 4.858799 7 N 5.852297 4.488327 6.283996 2.841170 1.350205 8 N 7.008617 4.511429 5.880387 4.799395 2.183564 9 N 9.328493 12.824354 15.686377 9.475066 11.222476 10 C 3.786672 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543406 2.883931 6.361716 2.398239 1.445137 13 C 4.970097 2.361557 4.124099 2.411432 2.822548 14 C 3.954058 4.140965 6.358527 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290720 16 C 5.210165 1.351983 3.580555 3.719849 3.282634 17 C 6.197013 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251723 9.921506 4.310580 5.664766 19 C 6.520915 2.334081 2.340032 4.850404 4.315310 20 C 7.351538 4.101266 2.349995 4.127286 4.583660 21 C 5.785909 3.399285 5.780880 4.212633 1.338865 22 C 1.710317 5.996442 10.105887 5.029184 5.791507 23 C 7.462300 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626052 11.066763 5.110332 6.666033 25 C 6.972045 4.996909 6.157737 4.057084 2.083992 26 C 4.692397 8.702022 12.365262 6.453787 7.744215 27 C 4.963130 8.060535 11.000153 4.866666 6.835895 28 C 6.063433 9.975096 13.459788 7.382100 8.796636 29 C 6.277311 9.418777 12.211711 6.037214 8.005560 30 C 6.748423 10.301425 13.394030 7.206555 8.917231 31 C 8.171207 11.689766 14.646537 8.435411 10.172171 32 H 2.788452 2.392100 6.060856 3.295996 4.032917 33 H 3.236874 3.872029 7.397232 2.524681 2.072517 34 H 3.184690 2.297467 6.429565 3.339570 2.055345 35 H 4.386792 4.974481 6.910337 2.510428 5.181398 36 H 4.820704 3.960297 5.425583 3.092552 5.111947 37 H 3.909465 4.667692 7.042289 3.831217 5.900321 38 H 5.131457 4.526936 6.302805 0.971615 2.522106 39 H 6.390507 4.478958 4.486537 2.329439 3.892298 40 H 6.938943 2.573578 2.603267 5.817682 4.983138 41 H 8.298888 5.180634 2.589078 4.749570 5.408203 42 H 5.648166 2.990748 5.848353 4.863897 2.123798 43 H 2.442510 6.799896 11.062931 6.058443 6.586807 44 H 7.925276 5.990191 6.566778 4.655634 3.121579 45 H 4.421379 8.664820 12.603441 6.928589 7.922174 46 H 4.892387 7.452180 10.081992 3.978106 6.234129 47 H 6.760358 10.823913 14.448645 8.405958 9.670310 48 H 7.097904 9.901150 12.328075 6.218752 8.363237 6 7 8 9 10 6 N 0.000000 7 N 5.203949 0.000000 8 N 7.028500 2.251491 0.000000 9 N 7.589585 10.927038 13.014372 0.000000 10 C 3.206150 2.955338 4.401938 10.344144 0.000000 11 C 2.479790 4.452506 5.824841 10.010163 1.553489 12 C 3.578273 2.420356 3.594054 10.432282 1.543457 13 C 4.636125 3.281042 4.147213 11.760319 1.526419 14 C 2.980712 5.377087 6.881301 10.012108 2.539391 15 C 1.295247 4.924603 6.456274 8.845375 2.526140 16 C 5.505317 4.074045 4.245518 12.877025 2.557949 17 C 5.434134 3.598495 4.517700 12.113559 2.540576 18 C 1.375802 6.064804 7.816791 6.845028 4.389792 19 C 6.826847 4.960202 4.705555 14.159868 3.846171 20 C 6.768926 4.565593 4.953601 13.457465 3.829727 21 C 6.083340 2.197314 1.321087 12.483849 3.520767 22 C 2.309349 6.452576 7.902799 7.752271 4.739255 23 C 7.345164 5.140497 5.021268 14.397323 4.310281 24 C 2.448498 6.838575 8.750977 5.378753 5.505858 25 C 6.509548 1.320303 1.352110 12.077370 4.057656 26 C 3.734540 7.966561 9.785668 4.820136 6.773427 27 C 2.820550 6.749122 8.844198 4.820512 5.594567 28 C 4.865295 8.865964 10.773591 3.501916 7.877827 29 C 4.202003 7.785664 9.922967 3.501749 6.886148 30 C 5.056046 8.788467 10.840413 2.586257 7.930794 31 C 6.448514 9.941887 12.019437 1.159565 9.250574 32 H 3.318611 4.916899 5.905594 10.905047 2.132823 33 H 3.017995 2.715250 4.196056 9.464803 2.150606 34 H 3.977834 3.295395 3.911182 11.034075 2.194111 35 H 2.727896 5.317446 7.084590 9.207609 2.809715 36 H 4.013347 5.451993 6.765724 10.959746 2.750785 37 H 3.219174 6.383882 7.831073 10.051020 3.485418 38 H 3.790118 2.022814 4.123748 9.716746 1.926986 39 H 5.191691 3.547345 4.891002 11.394900 2.708207 40 H 7.568734 5.763567 5.187621 15.010913 4.704396 41 H 7.498574 5.172827 5.592603 13.845856 4.699421 42 H 6.386835 3.221634 2.148615 13.041033 3.915779 43 H 3.348707 7.281861 8.626949 7.722482 5.747011 44 H 7.239601 2.096557 2.144263 12.325226 4.891238 45 H 4.094906 8.304146 9.957384 5.620080 7.044878 46 H 2.438929 6.065534 8.218407 5.636988 4.838853 47 H 5.828509 9.780657 11.619472 3.483766 8.844230 48 H 4.828559 7.985269 10.187703 3.483556 7.229805 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482215 0.000000 16 C 3.166333 3.065128 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400707 5.861056 4.259193 2.213809 19 C 4.436999 4.368967 2.443189 4.850103 5.816288 20 C 4.712470 4.803967 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994423 5.376858 22 C 3.901948 4.473675 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919831 5.544267 6.993917 5.289856 3.574053 25 C 5.581897 3.464025 3.998324 6.491619 6.157094 26 C 6.148098 6.641923 8.275845 6.581884 4.716047 27 C 5.193692 5.855487 7.017841 5.293076 4.109098 28 C 7.334742 7.787296 9.377829 7.640352 5.960094 29 C 6.552061 7.126004 8.283775 6.557431 5.490806 30 C 7.512325 8.003213 9.385700 7.633652 6.287950 31 C 8.884027 9.332730 10.683528 8.931522 7.696378 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015113 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718249 3.897209 2.125164 3.560888 4.885707 40 H 5.153941 5.039862 3.415770 5.640879 6.466006 41 H 5.587626 5.716931 3.413998 5.323680 6.974749 42 H 4.944647 2.859099 3.758276 6.230450 5.516779 43 H 4.933408 5.329761 7.130531 5.814565 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334652 6.773666 8.533661 6.910526 4.843370 46 H 4.539809 5.299908 6.186278 4.506478 3.702072 47 H 8.272114 8.666230 10.353249 8.623402 6.853538 48 H 7.012047 7.590536 8.540690 6.864732 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410763 4.182225 6.836625 4.138279 4.804075 22 C 6.631725 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715244 1.466499 9.231317 9.083538 25 C 4.525750 4.135590 7.347427 5.119584 4.766208 26 C 9.090099 9.062556 2.502870 10.451020 10.430054 27 C 8.091874 7.500312 2.474429 9.379227 8.864543 28 C 10.282362 10.051921 3.768525 11.633219 11.429333 29 C 9.407733 8.663006 3.750569 10.676533 10.014231 30 C 10.429460 9.877689 4.258802 11.740385 11.245471 31 C 11.772335 11.092320 5.685474 13.067210 12.447930 32 H 2.762487 3.830823 4.305384 3.980708 4.797047 33 H 4.117811 4.453458 3.631024 5.440120 5.704010 34 H 2.948164 4.200768 4.651186 4.234478 5.202721 35 H 4.557807 3.782427 4.045015 5.573039 4.940562 36 H 3.381298 2.936640 5.318385 4.156246 3.786663 37 H 4.560110 4.568723 4.300796 5.513612 5.517177 38 H 3.949305 2.842513 4.895522 4.994758 4.151073 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353271 4.695453 7.065876 4.017498 5.210533 43 H 7.544071 8.250248 2.210291 8.889713 9.512425 44 H 5.393284 4.648550 8.085355 5.858483 5.160751 45 H 9.206286 9.448620 2.733142 10.574195 10.794259 46 H 7.338325 6.552746 2.660253 8.577049 7.901308 47 H 11.206776 11.074439 4.640916 12.568379 12.452182 48 H 9.750336 8.750770 4.615147 10.960710 10.063735 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761450 8.801035 0.000000 24 C 7.896394 2.531834 9.738132 0.000000 25 C 2.087147 7.657198 5.202296 8.122597 0.000000 26 C 8.912054 3.017881 11.033330 1.399100 9.211223 27 C 8.141478 3.764933 9.692185 1.398722 8.031932 28 C 9.995378 4.397609 12.129749 2.417550 10.092108 29 C 9.312471 4.943824 10.918368 2.418300 9.024039 30 C 10.181105 5.202204 12.082107 2.792497 10.010469 31 C 11.436374 6.605427 13.347023 4.219188 11.123786 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238320 3.780980 6.088320 4.662050 3.880037 34 H 2.642336 4.406321 5.187478 5.937516 4.126717 35 H 6.316095 4.846447 5.701642 4.826105 6.494158 36 H 5.972471 5.788609 4.296703 6.344174 6.424798 37 H 6.863824 4.692743 5.909592 5.329502 7.510080 38 H 3.744422 5.590430 5.040339 5.599560 3.221471 39 H 4.668073 7.182956 3.362987 7.318938 4.213315 40 H 4.589983 8.502924 2.156410 9.959655 5.817695 41 H 5.635162 9.353994 2.137022 9.740788 5.274024 42 H 1.077115 6.822367 4.895906 8.238476 3.143558 43 H 7.510346 1.076282 9.768395 2.937898 8.441041 44 H 3.128021 8.504414 5.727345 8.732608 1.077061 45 H 9.000567 2.719320 11.276720 2.156613 9.517965 46 H 7.565168 4.027252 8.792120 2.139464 7.353667 47 H 10.826353 5.055486 13.115518 3.397027 10.980806 48 H 9.686255 5.882191 11.069585 3.398077 9.185458 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060073 7.492661 8.367446 33 H 5.702893 5.016028 6.812682 6.247236 7.051849 34 H 6.926201 6.456160 8.163871 7.768162 8.539968 35 H 6.178232 4.575612 7.103722 5.757297 6.927360 36 H 7.653991 6.268866 8.694861 7.498372 8.630580 37 H 6.517104 5.458934 7.590481 6.699557 7.673565 38 H 6.893236 5.304855 7.759305 6.383221 7.540500 39 H 8.694848 6.926421 9.576411 7.997091 9.269954 40 H 11.122613 10.213005 12.353200 11.537607 12.547785 41 H 11.112821 9.388751 12.037314 10.458717 11.743639 42 H 9.189166 8.637575 10.351369 9.863652 10.662750 43 H 2.908292 4.307746 4.241279 5.305487 5.281415 44 H 9.824039 8.502495 10.603594 9.386931 10.406273 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370111 3.318767 0.000000 34 H 9.909957 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970893 2.478189 4.894799 4.821657 1.768292 38 H 8.713355 4.021779 2.544922 3.482243 3.454396 39 H 10.416454 4.278495 4.487972 4.651811 3.448741 40 H 13.901049 4.516155 6.118425 4.701617 6.456067 41 H 12.881610 5.766058 6.551631 6.204167 5.486910 42 H 11.963997 4.685925 3.630333 2.540553 6.708131 43 H 6.614329 5.154682 4.596267 5.166213 5.904580 44 H 11.432336 6.842597 4.767222 5.174695 7.102939 45 H 4.570286 6.834521 5.859018 6.894133 6.664556 46 H 4.584599 5.546142 4.578323 5.999142 3.685758 47 H 2.667720 8.937570 7.673791 8.976751 8.131226 48 H 2.667347 8.015249 6.766770 8.330663 5.952936 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061701 4.609041 2.381088 0.000000 40 H 4.977735 6.181761 5.966488 4.938706 0.000000 41 H 4.436609 6.201636 4.705817 2.493313 4.286128 42 H 6.206955 6.988947 4.556937 5.337560 4.233853 43 H 6.830303 5.665768 6.565515 8.234416 9.341153 44 H 7.102120 8.264604 3.738353 4.569110 6.585322 45 H 7.989525 6.769615 7.381991 9.192510 11.158743 46 H 5.410898 4.803216 4.449683 5.924736 9.460677 47 H 9.690118 8.521466 8.767012 10.624908 13.251733 48 H 7.718286 7.075763 6.508701 7.981309 11.877475 41 42 43 44 45 41 H 0.000000 42 H 6.127842 0.000000 43 H 10.392873 7.468863 0.000000 44 H 5.468304 4.156283 9.291936 0.000000 45 H 11.550395 9.158402 2.244362 10.207892 0.000000 46 H 8.378418 8.120459 4.776496 7.796864 4.282069 47 H 13.082084 11.137516 4.688861 11.499877 2.448300 48 H 10.402213 10.322462 6.323701 9.440335 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068831534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670669525 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2756. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3148 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1011. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000725 -0.000003317 -0.000002033 2 9 0.000000399 -0.000003330 -0.000000859 3 9 0.000000110 0.000000007 -0.000000522 4 8 -0.000000202 0.000001351 0.000000652 5 7 -0.000000494 -0.000001809 0.000003009 6 7 0.000000302 0.000000096 -0.000001435 7 7 -0.000000742 -0.000000168 0.000004076 8 7 -0.000001025 -0.000002173 0.000005119 9 7 -0.000000380 0.000004818 0.000000360 10 6 -0.000000021 -0.000000263 0.000000028 11 6 0.000000430 -0.000000631 -0.000001886 12 6 -0.000000216 -0.000001801 0.000001316 13 6 -0.000000015 -0.000000243 -0.000000119 14 6 0.000000605 0.000001022 -0.000003114 15 6 0.000000365 -0.000000999 -0.000001695 16 6 0.000000206 -0.000001743 -0.000000577 17 6 -0.000000107 0.000001404 0.000000179 18 6 0.000000353 -0.000000690 -0.000001268 19 6 0.000000345 -0.000001702 -0.000000655 20 6 -0.000000107 0.000001511 0.000000017 21 6 -0.000000551 -0.000002832 0.000003542 22 6 0.000000523 -0.000002417 -0.000001643 23 6 0.000000064 -0.000000069 -0.000000386 24 6 0.000000204 0.000000490 -0.000000955 25 6 -0.000001180 -0.000000563 0.000005152 26 6 0.000000248 -0.000000185 -0.000000998 27 6 -0.000000026 0.000002330 -0.000000638 28 6 0.000000097 0.000000930 -0.000000711 29 6 -0.000000126 0.000003448 -0.000000228 30 6 -0.000000103 0.000002750 -0.000000313 31 6 -0.000000371 0.000003880 0.000000122 32 1 0.000000639 -0.000001806 -0.000002387 33 1 -0.000000244 -0.000001630 0.000001651 34 1 0.000000058 -0.000003150 0.000000763 35 1 0.000000409 0.000002191 -0.000002577 36 1 0.000000610 0.000001338 -0.000003177 37 1 0.000000908 0.000000725 -0.000004417 38 1 -0.000000508 0.000001439 0.000001907 39 1 -0.000000287 0.000002603 0.000000471 40 1 0.000000405 -0.000002923 -0.000001021 41 1 -0.000000242 0.000002766 0.000000223 42 1 -0.000000366 -0.000004185 0.000003070 43 1 0.000000575 -0.000003404 -0.000001708 44 1 -0.000001379 0.000000440 0.000006209 45 1 0.000000401 -0.000001595 -0.000001360 46 1 -0.000000070 0.000002860 -0.000000549 47 1 0.000000126 0.000000369 -0.000000714 48 1 -0.000000348 0.000004859 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000027 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 5.59D-11 DEPred=-8.36D-12 R=-6.69D+00 Trust test=-6.69D+00 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.61830144D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18637 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07000 -0.00000 0.00000 -0.00004 -0.00004 -3.07005 D90 0.07129 -0.00000 0.00000 -0.00004 -0.00004 0.07125 D91 0.07358 -0.00000 0.00000 -0.00005 -0.00005 0.07354 D92 -3.06831 -0.00000 0.00000 -0.00005 -0.00005 -3.06835 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.022993D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564425 2.599778 2 9 0 -3.557543 -0.955204 1.729966 3 9 0 -6.923252 -0.957186 -1.512647 4 8 0 -0.782796 0.323022 -1.210282 5 7 0 -2.190480 1.985942 0.815544 6 7 0 1.565190 -1.041340 0.233706 7 7 0 -1.982642 2.729254 -0.292312 8 7 0 -3.806305 3.454630 0.810999 9 7 0 8.667009 0.761024 -1.745557 10 6 0 -1.503978 -0.181567 -0.113328 11 6 0 -0.863018 -1.542979 0.272750 12 6 0 -1.380921 0.814006 1.059681 13 6 0 -2.968598 -0.394082 -0.487067 14 6 0 -0.774500 -2.470708 -0.935642 15 6 0 0.493437 -1.360961 0.887046 16 6 0 -3.929607 -0.773109 0.443006 17 6 0 -3.407208 -0.213338 -1.795955 18 6 0 2.658350 -0.932579 1.061959 19 6 0 -5.260547 -0.969043 0.133870 20 6 0 -4.733950 -0.399445 -2.159453 21 6 0 -3.286285 2.421620 1.449545 22 6 0 2.399022 -1.179754 2.382812 23 6 0 -5.637143 -0.774504 -1.182861 24 6 0 3.955753 -0.572924 0.480569 25 6 0 -2.976690 3.597026 -0.247143 26 6 0 5.120962 -0.528703 1.253754 27 6 0 4.036987 -0.265461 -0.881521 28 6 0 6.333024 -0.185291 0.687634 29 6 0 5.244352 0.078572 -1.459339 30 6 0 6.401077 0.120837 -0.675773 31 6 0 7.651093 0.474183 -1.265737 32 1 0 -1.516351 -1.984671 1.025795 33 1 0 -0.338592 1.115787 1.145184 34 1 0 -1.705204 0.377038 1.998920 35 1 0 -0.101482 -2.047677 -1.677022 36 1 0 -1.756167 -2.607080 -1.386161 37 1 0 -0.393830 -3.444382 -0.632702 38 1 0 -1.026782 1.259146 -1.300723 39 1 0 -2.679454 0.074533 -2.539655 40 1 0 -5.971758 -1.258723 0.891668 41 1 0 -5.066920 -0.258357 -3.176677 42 1 0 -3.653724 1.967976 2.354736 43 1 0 3.073733 -1.158479 3.221082 44 1 0 -3.098694 4.356358 -1.001192 45 1 0 5.086035 -0.768820 2.306787 46 1 0 3.137237 -0.299739 -1.477162 47 1 0 7.227840 -0.154793 1.291991 48 1 0 5.298209 0.315184 -2.512090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433319 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941223 3.369773 6.040001 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075651 4.858810 7 N 5.852283 4.488335 6.284002 2.841170 1.350205 8 N 7.008608 4.511432 5.880375 4.799390 2.183564 9 N 9.328494 12.824367 15.686387 9.475083 11.222511 10 C 3.786666 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119203 6.344859 2.384906 3.809208 12 C 3.543395 2.883933 6.361716 2.398238 1.445137 13 C 4.970093 2.361557 4.124099 2.411433 2.822549 14 C 3.954064 4.140959 6.358525 2.807210 4.993334 15 C 1.743272 4.157595 7.805693 2.977138 4.290721 16 C 5.210162 1.351983 3.580555 3.719849 3.282637 17 C 6.197010 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251726 9.921508 4.310580 5.664772 19 C 6.520913 2.334081 2.340032 4.850404 4.315313 20 C 7.351536 4.101266 2.349995 4.127287 4.583658 21 C 5.785900 3.399288 5.780869 4.212630 1.338865 22 C 1.710317 5.996441 10.105887 5.029178 5.791502 23 C 7.462299 3.583567 1.340227 4.976947 4.846976 24 C 3.971408 7.626058 11.066767 5.110338 6.666048 25 C 6.972033 4.996915 6.157735 4.057081 2.083992 26 C 4.692396 8.702019 12.365261 6.453779 7.744201 27 C 4.963132 8.060553 11.000166 4.866694 6.835950 28 C 6.063433 9.975096 13.459789 7.382098 8.796632 29 C 6.277312 9.418796 12.211725 6.037243 8.005616 30 C 6.748423 10.301435 13.394038 7.206568 8.917259 31 C 8.171208 11.689778 14.646546 8.435426 10.172203 32 H 2.788453 2.392096 6.060858 3.295995 4.032917 33 H 3.236859 3.872031 7.397232 2.524681 2.072516 34 H 3.184681 2.297469 6.429563 3.339570 2.055345 35 H 4.386796 4.974477 6.910336 2.510429 5.181398 36 H 4.820708 3.960290 5.425580 3.092553 5.111946 37 H 3.909475 4.667685 7.042287 3.831218 5.900321 38 H 5.131445 4.526938 6.302809 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329440 3.892293 40 H 6.938941 2.573578 2.603267 5.817683 4.983143 41 H 8.298887 5.180634 2.589078 4.749571 5.408199 42 H 5.648161 2.990747 5.848336 4.863893 2.123798 43 H 2.442509 6.799895 11.062931 6.058436 6.586800 44 H 7.925263 5.990197 6.566779 4.655631 3.121579 45 H 4.421377 8.664808 12.603434 6.928569 7.922133 46 H 4.892391 7.452207 10.082011 3.978156 6.234214 47 H 6.760357 10.823908 14.448642 8.405949 9.670290 48 H 7.097906 9.901175 12.328095 6.218793 8.363316 6 7 8 9 10 6 N 0.000000 7 N 5.203959 0.000000 8 N 7.028512 2.251491 0.000000 9 N 7.589587 10.927073 13.014418 0.000000 10 C 3.206156 2.955339 4.401934 10.344159 0.000000 11 C 2.479790 4.452507 5.824839 10.010165 1.553489 12 C 3.578284 2.420356 3.594054 10.432309 1.543457 13 C 4.636129 3.281046 4.147205 11.760333 1.526419 14 C 2.980708 5.377089 6.881295 10.012101 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245515 12.877038 2.557949 17 C 5.434138 3.598496 4.517684 12.113573 2.540576 18 C 1.375802 6.064806 7.816799 6.845028 4.389795 19 C 6.826850 4.960210 4.705550 14.159880 3.846171 20 C 6.768929 4.565595 4.953584 13.457477 3.829727 21 C 6.083352 2.197314 1.321087 12.483890 3.520764 22 C 2.309349 6.452566 7.902797 7.752271 4.739252 23 C 7.345166 5.140503 5.021257 14.397335 4.310282 24 C 2.448499 6.838586 8.750996 5.378753 5.505864 25 C 6.509557 1.320303 1.352110 12.077412 4.057654 26 C 3.734542 7.966542 9.785656 4.820136 6.773422 27 C 2.820550 6.749180 8.844260 4.820511 5.594592 28 C 4.865296 8.865955 10.773590 3.501916 7.877827 29 C 4.202004 7.785725 9.923033 3.501749 6.886173 30 C 5.056047 8.788494 10.840448 2.586257 7.930807 31 C 6.448515 9.941919 12.019479 1.159565 9.250588 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018009 2.715248 4.196058 9.464835 2.150607 34 H 3.977846 3.295395 3.911183 11.034100 2.194111 35 H 2.727892 5.317448 7.084585 9.207603 2.809715 36 H 4.013343 5.451995 6.765715 10.959740 2.750784 37 H 3.219167 6.383883 7.831068 10.051005 3.485418 38 H 3.790123 2.022814 4.123744 9.716769 1.926986 39 H 5.191696 3.547343 4.890984 11.394915 2.708208 40 H 7.568736 5.763577 5.187619 15.010924 4.704396 41 H 7.498577 5.172828 5.592583 13.845868 4.699421 42 H 6.386847 3.221633 2.148615 13.041074 3.915774 43 H 3.348707 7.281849 8.626946 7.722482 5.747007 44 H 7.239609 2.096557 2.144263 12.325270 4.891236 45 H 4.094909 8.304097 9.957340 5.620079 7.044863 46 H 2.438928 6.065627 8.218500 5.636988 4.838893 47 H 5.828511 9.780630 11.619451 3.483766 8.844224 48 H 4.828559 7.985358 10.187797 3.483556 7.229839 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376860 22 C 3.901949 4.473671 6.137168 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544280 6.993922 5.289853 3.574053 25 C 5.581895 3.464024 3.998322 6.491616 6.157094 26 C 6.148100 6.641914 8.275842 6.581893 4.716048 27 C 5.193693 5.855532 7.017860 5.293058 4.109099 28 C 7.334744 7.787295 9.377830 7.640357 5.960095 29 C 6.552062 7.126049 8.283795 6.557413 5.490807 30 C 7.512327 8.003236 9.385711 7.633646 6.287952 31 C 8.884029 9.332756 10.683541 8.931515 7.696380 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161219 3.517204 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756161 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885709 40 H 5.153939 5.039863 3.415770 5.640874 6.466006 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944645 2.859099 3.758265 6.230444 5.516782 43 H 4.933408 5.329756 7.130528 5.814568 3.485205 44 H 6.436098 4.443669 4.779951 7.212143 7.011176 45 H 6.334655 6.773636 8.533649 6.910546 4.843372 46 H 4.539810 5.299977 6.186309 4.506444 3.702073 47 H 8.272116 8.666217 10.353244 8.623414 6.853540 48 H 7.012048 7.590596 8.540719 6.864706 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743588 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182212 6.836634 4.138273 4.804061 22 C 6.631724 7.218613 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887990 7.715249 1.466499 9.231322 9.083543 25 C 4.525753 4.135582 7.347432 5.119586 4.766201 26 C 9.090096 9.062553 2.502870 10.451017 10.430051 27 C 8.091891 7.500330 2.474429 9.379242 8.864559 28 C 10.282362 10.051921 3.768526 11.633220 11.429334 29 C 9.407752 8.663026 3.750569 10.676549 10.014248 30 C 10.429470 9.877699 4.258803 11.740393 11.245481 31 C 11.772347 11.092332 5.685475 13.067220 12.447941 32 H 2.762486 3.830826 4.305385 3.980707 4.797050 33 H 4.117811 4.453457 3.631032 5.440121 5.704010 34 H 2.948164 4.200766 4.651194 4.234478 5.202719 35 H 4.557804 3.782429 4.045014 5.573036 4.940563 36 H 3.381293 2.936642 5.318384 4.156241 3.786664 37 H 4.560106 4.568725 4.300795 5.513607 5.517178 38 H 3.949308 2.842515 4.895521 4.994761 4.151076 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353262 4.695438 7.065888 4.017487 5.210515 43 H 7.544070 8.250245 2.210291 8.889712 9.512423 44 H 5.393288 4.648543 8.085358 5.858487 5.160745 45 H 9.206275 9.448610 2.733142 10.574186 10.794250 46 H 7.338352 6.552775 2.660254 8.577072 7.901332 47 H 11.206771 11.074434 4.640916 12.568375 12.452178 48 H 9.750362 8.750798 4.615148 10.960733 10.063759 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761439 8.801035 0.000000 24 C 7.896413 2.531834 9.738136 0.000000 25 C 2.087146 7.657191 5.202294 8.122612 0.000000 26 C 8.912045 3.017879 11.033328 1.399100 9.211205 27 C 8.141535 3.764935 9.692199 1.398722 8.031993 28 C 9.995379 4.397608 12.129750 2.417551 10.092101 29 C 9.312532 4.943825 10.918384 2.418300 9.024105 30 C 10.181138 5.202204 12.082116 2.792497 10.010501 31 C 11.436411 6.605427 13.347033 4.219188 11.123824 32 H 4.767350 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780974 6.088320 4.662066 3.880037 34 H 2.642337 4.406320 5.187477 5.937530 4.126717 35 H 6.316091 4.846449 5.701640 4.826102 6.494155 36 H 5.972463 5.788611 4.296701 6.344171 6.424794 37 H 6.863820 4.692749 5.909590 5.329495 7.510077 38 H 3.744419 5.590420 5.040342 5.599566 3.221468 39 H 4.668059 7.182955 3.362987 7.318943 4.213303 40 H 4.589981 8.502924 2.156410 9.959659 5.817700 41 H 5.635146 9.353993 2.137023 9.740792 5.274013 42 H 1.077115 6.822370 4.895890 8.238497 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441033 44 H 3.128021 8.504405 5.727345 8.732621 1.077061 45 H 9.000529 2.719317 11.276712 2.156614 9.517915 46 H 7.565253 4.027255 8.792142 2.139464 7.353763 47 H 10.826336 5.055484 13.115515 3.397027 10.980780 48 H 9.686339 5.882192 11.069607 3.398078 9.185555 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060075 7.492660 8.367447 33 H 5.702882 5.016082 6.812680 6.247289 7.051876 34 H 6.926196 6.456199 8.163872 7.768202 8.539990 35 H 6.178241 4.575593 7.103728 5.757280 6.927355 36 H 7.653999 6.268850 8.694866 7.498356 8.630575 37 H 6.517118 5.458900 7.590489 6.699525 7.673553 38 H 6.893222 5.304896 7.759298 6.383262 7.540518 39 H 8.694845 6.926441 9.576411 7.997112 9.269965 40 H 11.122611 10.213019 12.353200 11.537622 12.547793 41 H 11.112819 9.388765 12.037315 10.458733 11.743648 42 H 9.189161 8.637630 10.351373 9.863710 10.662783 43 H 2.908288 4.307748 4.241277 5.305489 5.281415 44 H 9.824019 8.502558 10.603585 9.387000 10.406306 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370141 3.318766 0.000000 34 H 9.909981 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719848 4.512907 1.770738 37 H 8.970879 2.478189 4.894801 4.821658 1.768292 38 H 8.713375 4.021779 2.544920 3.482242 3.454397 39 H 10.416467 4.278499 4.487971 4.651809 3.448746 40 H 13.901059 4.516154 6.118426 4.701617 6.456063 41 H 12.881621 5.766062 6.551629 6.204165 5.486912 42 H 11.964035 4.685922 3.630337 2.540554 6.708127 43 H 6.614329 5.154683 4.596259 5.166211 5.904582 44 H 11.432375 6.842597 4.767221 5.174695 7.102936 45 H 4.570285 6.834525 5.858980 6.894107 6.664574 46 H 4.584599 5.546140 4.578406 5.999201 3.685721 47 H 2.667720 8.937572 7.673775 8.976741 8.131238 48 H 2.667347 8.015247 6.766841 8.330716 5.952909 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061707 4.609046 2.381089 0.000000 40 H 4.977728 6.181754 5.966492 4.938706 0.000000 41 H 4.436612 6.201640 4.705819 2.493313 4.286128 42 H 6.206945 6.988942 4.556933 5.337545 4.233844 43 H 6.830305 5.665774 6.565505 8.234413 9.341153 44 H 7.102116 8.264601 3.738350 4.569099 6.585329 45 H 7.989543 6.769649 7.381958 9.192500 11.158735 46 H 5.410869 4.803158 4.449754 5.924767 9.460698 47 H 9.690129 8.521485 8.766994 10.624904 13.251729 48 H 7.718262 7.075715 6.508762 7.981339 11.877496 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392871 7.468866 0.000000 44 H 5.468295 4.156282 9.291926 0.000000 45 H 11.550387 9.158370 2.244354 10.207838 0.000000 46 H 8.378440 8.120538 4.776500 7.796963 4.282069 47 H 13.082081 11.137505 4.688857 11.499847 2.448299 48 H 10.402236 10.322540 6.323704 9.440439 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900747 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063997165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665835121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2428 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000530 -0.000003182 -0.000002056 2 9 0.000000425 -0.000003360 -0.000000708 3 9 0.000000151 0.000000014 -0.000000513 4 8 -0.000000270 0.000001414 0.000000618 5 7 -0.000000391 -0.000001658 0.000002781 6 7 0.000000215 0.000000166 -0.000001300 7 7 -0.000001084 -0.000000119 0.000003788 8 7 -0.000000893 -0.000002095 0.000004935 9 7 -0.000000313 0.000004866 0.000000327 10 6 0.000000105 -0.000000321 0.000000017 11 6 0.000000522 -0.000000602 -0.000001771 12 6 -0.000000082 -0.000001900 0.000001395 13 6 0.000000186 -0.000000151 -0.000000185 14 6 0.000000603 0.000001030 -0.000003060 15 6 0.000000500 -0.000001105 -0.000001781 16 6 0.000000243 -0.000001727 -0.000000489 17 6 -0.000000225 0.000001397 0.000000045 18 6 0.000000384 -0.000000598 -0.000001481 19 6 0.000000075 -0.000001715 -0.000000775 20 6 -0.000000104 0.000001481 0.000000084 21 6 -0.000000764 -0.000002908 0.000003854 22 6 0.000000552 -0.000002564 -0.000001661 23 6 0.000000142 -0.000000032 -0.000000468 24 6 0.000000126 0.000000498 -0.000001013 25 6 -0.000000888 -0.000000628 0.000005269 26 6 0.000000293 -0.000000200 -0.000001083 27 6 -0.000000019 0.000002354 -0.000000544 28 6 0.000000101 0.000000922 -0.000000836 29 6 -0.000000085 0.000003478 -0.000000149 30 6 -0.000000000 0.000002774 -0.000000270 31 6 -0.000000592 0.000003785 0.000000225 32 1 0.000000624 -0.000001818 -0.000002367 33 1 -0.000000267 -0.000001623 0.000001645 34 1 0.000000013 -0.000003178 0.000000828 35 1 0.000000412 0.000002203 -0.000002599 36 1 0.000000584 0.000001324 -0.000003201 37 1 0.000000913 0.000000717 -0.000004431 38 1 -0.000000511 0.000001420 0.000001896 39 1 -0.000000263 0.000002597 0.000000484 40 1 0.000000432 -0.000002916 -0.000000988 41 1 -0.000000223 0.000002752 0.000000280 42 1 -0.000000432 -0.000004256 0.000003159 43 1 0.000000637 -0.000003417 -0.000001643 44 1 -0.000001382 0.000000411 0.000006237 45 1 0.000000390 -0.000001647 -0.000001315 46 1 -0.000000092 0.000002889 -0.000000548 47 1 0.000000093 0.000000331 -0.000000735 48 1 -0.000000367 0.000004894 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006237 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000057 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -5.00D-11 DEPred=-1.02D-11 R= 4.89D+00 Trust test= 4.89D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-5.82349188D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95337 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00001 -0.00001 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02676 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00001 0.00001 -1.01144 D11 1.06432 0.00000 0.00000 0.00001 0.00001 1.06433 D12 3.13146 0.00000 0.00000 0.00001 0.00001 3.13147 D13 1.97096 0.00000 0.00000 0.00002 0.00002 1.97097 D14 -2.23647 0.00000 0.00000 0.00002 0.00002 -2.23645 D15 -0.16932 0.00000 0.00000 0.00002 0.00002 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00001 0.00001 -3.04000 D49 0.10128 0.00000 0.00000 0.00001 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00001 0.00001 1.18378 D51 -1.95812 0.00000 0.00000 0.00001 0.00001 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00001 0.00001 -0.93770 D53 2.20358 -0.00000 0.00000 0.00001 0.00001 2.20359 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00002 0.00002 1.84484 D64 -1.29074 0.00000 0.00000 0.00002 0.00002 -1.29072 D65 -2.27493 0.00000 0.00000 0.00002 0.00002 -2.27490 D66 0.87270 0.00000 0.00000 0.00002 0.00002 0.87272 D67 -0.18639 0.00000 0.00000 0.00002 0.00002 -0.18636 D68 2.96124 0.00000 0.00000 0.00002 0.00002 2.96126 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00001 0.00001 -3.13942 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07005 0.00000 0.00000 0.00009 0.00009 -3.06996 D90 0.07125 0.00000 0.00000 0.00009 0.00009 0.07133 D91 0.07354 0.00000 0.00000 0.00009 0.00009 0.07363 D92 -3.06835 0.00000 0.00000 0.00009 0.00009 -3.06826 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13958 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13389 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00001 -0.00001 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000440 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-3.886771D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564447 2.599790 2 9 0 -3.557545 -0.955165 1.729978 3 9 0 -6.923254 -0.957182 -1.512636 4 8 0 -0.782791 0.322988 -1.210295 5 7 0 -2.190460 1.985946 0.815511 6 7 0 1.565183 -1.041345 0.233720 7 7 0 -1.982626 2.729236 -0.292360 8 7 0 -3.806265 3.454655 0.810961 9 7 0 8.666976 0.761096 -1.745553 10 6 0 -1.503973 -0.181581 -0.113332 11 6 0 -0.863023 -1.542991 0.272766 12 6 0 -1.380908 0.814008 1.059662 13 6 0 -2.968595 -0.394091 -0.487066 14 6 0 -0.774510 -2.470739 -0.935612 15 6 0 0.493433 -1.360973 0.887060 16 6 0 -3.929607 -0.773091 0.443014 17 6 0 -3.407203 -0.213371 -1.795958 18 6 0 2.658346 -0.932591 1.061970 19 6 0 -5.260549 -0.969020 0.133882 20 6 0 -4.733946 -0.399475 -2.159453 21 6 0 -3.286251 2.421648 1.449518 22 6 0 2.399023 -1.179777 2.382822 23 6 0 -5.637143 -0.774505 -1.182853 24 6 0 3.955744 -0.572924 0.480578 25 6 0 -2.976660 3.597024 -0.247193 26 6 0 5.120974 -0.528807 1.253736 27 6 0 4.036950 -0.265342 -0.881487 28 6 0 6.333031 -0.185377 0.687614 29 6 0 5.244308 0.078710 -1.459305 30 6 0 6.401056 0.120874 -0.675766 31 6 0 7.651065 0.474239 -1.265732 32 1 0 -1.516360 -1.984668 1.025816 33 1 0 -0.338576 1.115783 1.145159 34 1 0 -1.705191 0.377056 1.998908 35 1 0 -0.101490 -2.047721 -1.676999 36 1 0 -1.756177 -2.607112 -1.386130 37 1 0 -0.393844 -3.444410 -0.632658 38 1 0 -1.026775 1.259110 -1.300751 39 1 0 -2.679446 0.074478 -2.539664 40 1 0 -5.971763 -1.258679 0.891686 41 1 0 -5.066915 -0.258406 -3.176680 42 1 0 -3.653687 1.968022 2.354720 43 1 0 3.073736 -1.158501 3.221090 44 1 0 -3.098664 4.356345 -1.001252 45 1 0 5.086069 -0.769027 2.306746 46 1 0 3.137182 -0.299542 -1.477106 47 1 0 7.227865 -0.154961 1.291950 48 1 0 5.298144 0.315417 -2.512036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433329 0.000000 3 F 8.724057 4.673601 0.000000 4 O 4.518686 4.240063 6.279772 0.000000 5 N 4.941246 3.369763 6.040001 2.975038 0.000000 6 N 2.557699 5.337467 8.666626 3.075640 4.858789 7 N 5.852309 4.488322 6.283993 2.841169 1.350205 8 N 7.008628 4.511426 5.880394 4.799397 2.183564 9 N 9.328493 12.824343 15.686364 9.475048 11.222443 10 C 3.786678 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119208 6.344859 2.384907 3.809207 12 C 3.543416 2.883929 6.361717 2.398239 1.445138 13 C 4.970101 2.361557 4.124099 2.411432 2.822548 14 C 3.954054 4.140968 6.358527 2.807210 4.993334 15 C 1.743271 4.157597 7.805692 2.977141 4.290719 16 C 5.210170 1.351983 3.580556 3.719848 3.282632 17 C 6.197016 3.606257 3.605016 2.741938 3.624532 18 C 2.533473 6.251723 9.921505 4.310578 5.664761 19 C 6.520920 2.334082 2.340032 4.850403 4.315308 20 C 7.351540 4.101266 2.349995 4.127285 4.583662 21 C 5.785919 3.399283 5.780886 4.212635 1.338865 22 C 1.710317 5.996445 10.105889 5.029187 5.791513 23 C 7.462304 3.583567 1.340227 4.976945 4.846976 24 C 3.971408 7.626049 11.066759 5.110325 6.666020 25 C 6.972057 4.996904 6.157739 4.057086 2.083992 26 C 4.692399 8.702028 12.365264 6.453793 7.744230 27 C 4.963129 8.060518 11.000139 4.866636 6.835842 28 C 6.063434 9.975098 13.459787 7.382100 8.796641 29 C 6.277310 9.418760 12.211695 6.037185 8.005506 30 C 6.748422 10.301417 13.394021 7.206540 8.917205 31 C 8.171207 11.689756 14.646525 8.435394 10.172140 32 H 2.788451 2.392103 6.060856 3.295996 4.032916 33 H 3.236886 3.872028 7.397232 2.524681 2.072517 34 H 3.184700 2.297466 6.429566 3.339570 2.055345 35 H 4.386789 4.974483 6.910337 2.510427 5.181397 36 H 4.820700 3.960301 5.425583 3.092553 5.111947 37 H 3.909456 4.667697 7.042291 3.831218 5.900321 38 H 5.131466 4.526934 6.302803 0.971615 2.522106 39 H 6.390509 4.478958 4.486537 2.329438 3.892302 40 H 6.938947 2.573578 2.603267 5.817682 4.983136 41 H 8.298890 5.180634 2.589078 4.749570 5.408206 42 H 5.648175 2.990747 5.848362 4.863899 2.123798 43 H 2.442510 6.799900 11.062934 6.058447 6.586814 44 H 7.925288 5.990186 6.566779 4.655635 3.121579 45 H 4.421381 8.664835 12.603449 6.928606 7.922217 46 H 4.892384 7.452154 10.081971 3.978055 6.234045 47 H 6.760360 10.823920 14.448648 8.405966 9.670332 48 H 7.097902 9.901126 12.328053 6.218710 8.363159 6 7 8 9 10 6 N 0.000000 7 N 5.203940 0.000000 8 N 7.028490 2.251491 0.000000 9 N 7.589583 10.927001 13.014329 0.000000 10 C 3.206144 2.955337 4.401940 10.344129 0.000000 11 C 2.479790 4.452505 5.824843 10.010160 1.553489 12 C 3.578263 2.420357 3.594054 10.432257 1.543457 13 C 4.636121 3.281040 4.147218 11.760305 1.526419 14 C 2.980716 5.377086 6.881304 10.012113 2.539390 15 C 1.295247 4.924602 6.456273 8.845374 2.526140 16 C 5.505314 4.074040 4.245519 12.877013 2.557949 17 C 5.434129 3.598495 4.517709 12.113543 2.540576 18 C 1.375801 6.064800 7.816785 6.845027 4.389790 19 C 6.826845 4.960198 4.705558 14.159856 3.846171 20 C 6.768922 4.565592 4.953612 13.457450 3.829727 21 C 6.083330 2.197314 1.321087 12.483812 3.520770 22 C 2.309349 6.452583 7.902803 7.752271 4.739258 23 C 7.345161 5.140494 5.021276 14.397310 4.310281 24 C 2.448497 6.838562 8.750961 5.378752 5.505851 25 C 6.509538 1.320303 1.352110 12.077327 4.057657 26 C 3.734539 7.966580 9.785684 4.820136 6.773432 27 C 2.820549 6.749064 8.844138 4.820511 5.594543 28 C 4.865293 8.865972 10.773595 3.501916 7.877827 29 C 4.202002 7.785604 9.922902 3.501748 6.886124 30 C 5.056044 8.788439 10.840380 2.586257 7.930782 31 C 6.448512 9.941854 12.019398 1.159565 9.250559 32 H 3.318611 4.916898 5.905596 10.905046 2.132823 33 H 3.017983 2.715252 4.196055 9.464776 2.150606 34 H 3.977826 3.295395 3.911182 11.034053 2.194111 35 H 2.727900 5.317445 7.084592 9.207614 2.809714 36 H 4.013350 5.451993 6.765729 10.959751 2.750786 37 H 3.219180 6.383881 7.831076 10.051034 3.485418 38 H 3.790111 2.022813 4.123749 9.716721 1.926986 39 H 5.191685 3.547347 4.891013 11.394883 2.708207 40 H 7.568732 5.763562 5.187621 15.010902 4.704396 41 H 7.498570 5.172828 5.592615 13.845840 4.699420 42 H 6.386825 3.221634 2.148615 13.040998 3.915781 43 H 3.348707 7.281869 8.626954 7.722482 5.747014 44 H 7.239592 2.096557 2.144263 12.325180 4.891238 45 H 4.094903 8.304194 9.957432 5.620080 7.044894 46 H 2.438930 6.065439 8.218315 5.636988 4.838814 47 H 5.828507 9.780683 11.619496 3.483766 8.844237 48 H 4.828559 7.985179 10.187609 3.483555 7.229771 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876367 3.848210 2.482215 0.000000 16 C 3.166334 3.065128 1.390048 3.838914 4.483979 17 C 3.538413 3.649103 1.392205 3.573091 4.871400 18 C 3.659982 4.400702 5.861054 4.259193 2.213809 19 C 4.437000 4.368967 2.443189 4.850106 5.816288 20 C 4.712469 4.803968 2.431742 4.633040 6.126272 21 C 4.793240 2.523257 3.432150 5.994426 5.376857 22 C 3.901949 4.473679 6.137172 4.769685 2.429282 23 C 5.049913 5.066339 2.783879 5.155923 6.497111 24 C 4.919830 5.544256 6.993911 5.289858 3.574052 25 C 5.581897 3.464025 3.998325 6.491620 6.157094 26 C 6.148097 6.641934 8.275849 6.581875 4.716046 27 C 5.193690 5.855445 7.017821 5.293094 4.109097 28 C 7.334739 7.787300 9.377829 7.640345 5.960093 29 C 6.552059 7.125963 8.283754 6.557448 5.490805 30 C 7.512323 8.003193 9.385689 7.633657 6.287949 31 C 8.884024 9.332707 10.683515 8.931527 7.696376 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846962 1.088501 3.443963 4.169267 2.625486 34 H 2.715768 1.085482 2.893255 4.193747 3.015112 35 H 2.153199 4.161216 3.517204 1.086993 2.720286 36 H 2.163796 4.222179 2.678756 1.088685 3.432346 37 H 2.157618 4.687469 3.994369 1.088450 2.727181 38 H 3.217848 2.427978 2.676906 3.756160 3.736627 39 H 3.718247 3.897211 2.125164 3.560883 4.885705 40 H 5.153942 5.039861 3.415770 5.640882 6.466007 41 H 5.587624 5.716932 3.413997 5.323678 6.974748 42 H 4.944649 2.859099 3.758281 6.230453 5.516777 43 H 4.933408 5.329767 7.130534 5.814563 3.485205 44 H 6.436100 4.443670 4.779953 7.212148 7.011177 45 H 6.334650 6.773699 8.533673 6.910506 4.843368 46 H 4.539808 5.299842 6.186246 4.506511 3.702071 47 H 8.272111 8.666246 10.353254 8.623390 6.853537 48 H 7.012046 7.590478 8.540661 6.864758 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618887 6.743583 0.000000 19 C 1.380347 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081321 2.420966 0.000000 21 C 3.410765 4.182233 6.836618 4.138282 4.804084 22 C 6.631727 7.218615 1.368576 7.985687 8.492372 23 C 2.357779 2.379790 8.595310 1.383275 1.382085 24 C 7.887981 7.715238 1.466499 9.231314 9.083533 25 C 4.525748 4.135596 7.347422 5.119582 4.766214 26 C 9.090103 9.062557 2.502869 10.451023 10.430055 27 C 8.091857 7.500292 2.474428 9.379212 8.864525 28 C 10.282362 10.051919 3.768525 11.633220 11.429331 29 C 9.407715 8.662985 3.750568 10.676517 10.014212 30 C 10.429451 9.877677 4.258802 11.740376 11.245460 31 C 11.772324 11.092305 5.685473 13.067199 12.447916 32 H 2.762488 3.830822 4.305385 3.980709 4.797045 33 H 4.117810 4.453459 3.631019 5.440120 5.704011 34 H 2.948164 4.200769 4.651181 4.234479 5.202722 35 H 4.557808 3.782424 4.045016 5.573040 4.940560 36 H 3.381302 2.936638 5.318386 4.156249 3.786661 37 H 4.560114 4.568721 4.300798 5.513615 5.517175 38 H 3.949303 2.842512 4.895520 4.994755 4.151072 39 H 3.343298 1.079623 6.517513 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402921 41 H 3.828910 2.159413 8.837439 3.391502 1.079592 42 H 3.353275 4.695462 7.065870 4.017504 5.210543 43 H 7.544075 8.250249 2.210291 8.889716 9.512427 44 H 5.393281 4.648555 8.085350 5.858480 5.160756 45 H 9.206298 9.448630 2.733141 10.574206 10.794267 46 H 7.338298 6.552715 2.660252 8.577026 7.901282 47 H 11.206782 11.074442 4.640916 12.568384 12.452184 48 H 9.750311 8.750740 4.615147 10.960687 10.063708 21 22 23 24 25 21 C 0.000000 22 C 6.794385 0.000000 23 C 4.761457 8.801037 0.000000 24 C 7.896379 2.531834 9.738127 0.000000 25 C 2.087147 7.657204 5.202297 8.122582 0.000000 26 C 8.912068 3.017883 11.033333 1.399100 9.211241 27 C 8.141424 3.764932 9.692169 1.398722 8.031870 28 C 9.995382 4.397611 12.129748 2.417550 10.092114 29 C 9.312414 4.943823 10.918351 2.418299 9.023972 30 C 10.181076 5.202203 12.082097 2.792496 10.010437 31 C 11.436340 6.605426 13.347011 4.219187 11.123747 32 H 4.767354 4.221319 4.829448 5.677519 5.908326 33 H 3.238319 3.780986 6.088320 4.662036 3.880037 34 H 2.642336 4.406324 5.187479 5.937506 4.126717 35 H 6.316097 4.846446 5.701641 4.826108 6.494159 36 H 5.972475 5.788607 4.296704 6.344176 6.424801 37 H 6.863827 4.692738 5.909593 5.329507 7.510081 38 H 3.744424 5.590436 5.040336 5.599551 3.221472 39 H 4.668082 7.182957 3.362987 7.318930 4.213323 40 H 4.589984 8.502927 2.156410 9.959652 5.817691 41 H 5.635172 9.353995 2.137022 9.740782 5.274031 42 H 1.077115 6.822369 4.895914 8.238462 3.143559 43 H 7.510351 1.076282 9.768397 2.937898 8.441048 44 H 3.128021 8.504420 5.727345 8.732593 1.077061 45 H 9.000611 2.719323 11.276729 2.156613 9.518015 46 H 7.565085 4.027249 8.792097 2.139464 7.353570 47 H 10.826374 5.055488 13.115522 3.397027 10.980832 48 H 9.686174 5.882189 11.069560 3.398077 9.185360 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798947 6.118262 8.060072 7.492662 8.367446 33 H 5.702908 5.015977 6.812687 6.247187 7.051826 34 H 6.926212 6.456124 8.163874 7.768127 8.539951 35 H 6.178223 4.575631 7.103716 5.757314 6.927364 36 H 7.653983 6.268881 8.694855 7.498386 8.630584 37 H 6.517089 5.458967 7.590472 6.699589 7.673576 38 H 6.893248 5.304813 7.759309 6.383178 7.540481 39 H 8.694849 6.926399 9.576408 7.997067 9.269940 40 H 11.122617 10.212991 12.353201 11.537592 12.547777 41 H 11.112821 9.388733 12.037311 10.458697 11.743627 42 H 9.189178 8.637525 10.351372 9.863600 10.662722 43 H 2.908295 4.307743 4.241282 5.305485 5.281415 44 H 9.824059 8.502430 10.603602 9.386861 10.406240 45 H 1.080627 3.393992 2.125359 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764173 0.000000 33 H 8.370085 3.318767 0.000000 34 H 9.909937 2.561309 1.772638 0.000000 35 H 8.162814 3.051400 4.246003 4.686544 0.000000 36 H 9.899769 2.502486 4.719848 4.512908 1.770738 37 H 8.970906 2.478190 4.894798 4.821657 1.768292 38 H 8.713331 4.021779 2.544923 3.482243 3.454396 39 H 10.416437 4.278493 4.487974 4.651813 3.448736 40 H 13.901039 4.516157 6.118424 4.701617 6.456069 41 H 12.881595 5.766056 6.551632 6.204169 5.486906 42 H 11.963965 4.685927 3.630332 2.540553 6.708133 43 H 6.614329 5.154683 4.596273 5.166218 5.904578 44 H 11.432295 6.842598 4.767222 5.174695 7.102940 45 H 4.570286 6.834517 5.859058 6.894163 6.664537 46 H 4.584599 5.546145 4.578243 5.999087 3.685795 47 H 2.667719 8.937567 7.673810 8.976766 8.131214 48 H 2.667346 8.015251 6.766703 8.330614 5.952962 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061697 4.609036 2.381089 0.000000 40 H 4.977739 6.181765 5.966486 4.938706 0.000000 41 H 4.436606 6.201634 4.705816 2.493313 4.286128 42 H 6.206960 6.988950 4.556939 5.337569 4.233857 43 H 6.830301 5.665763 6.565522 8.234417 9.341157 44 H 7.102122 8.264605 3.738354 4.569118 6.585318 45 H 7.989507 6.769580 7.382021 9.192519 11.158754 46 H 5.410926 4.803273 4.449611 5.924702 9.460655 47 H 9.690107 8.521446 8.767027 10.624910 13.251738 48 H 7.718309 7.075810 6.508638 7.981276 11.877454 41 42 43 44 45 41 H 0.000000 42 H 6.127853 0.000000 43 H 10.392874 7.468866 0.000000 44 H 5.468311 4.156283 9.291943 0.000000 45 H 11.550401 9.158442 2.244370 10.207945 0.000000 46 H 8.378392 8.120384 4.776492 7.796762 4.282068 47 H 13.082085 11.137535 4.688866 11.499906 2.448301 48 H 10.402186 10.322388 6.323699 9.440230 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473664 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900732 0.0620334 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4073850027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3675688020 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000004 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 3317 2914. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000773 -0.000003439 -0.000001993 2 9 0.000000398 -0.000003317 -0.000000907 3 9 0.000000121 0.000000005 -0.000000510 4 8 -0.000000199 0.000001305 0.000000694 5 7 -0.000000488 -0.000001790 0.000003019 6 7 0.000000378 0.000000051 -0.000001445 7 7 -0.000000619 -0.000000118 0.000004154 8 7 -0.000001046 -0.000002222 0.000005177 9 7 -0.000000424 0.000004802 0.000000381 10 6 -0.000000028 -0.000000234 -0.000000042 11 6 0.000000394 -0.000000609 -0.000001862 12 6 -0.000000282 -0.000001785 0.000001243 13 6 -0.000000056 -0.000000263 -0.000000088 14 6 0.000000604 0.000000998 -0.000003132 15 6 0.000000359 -0.000000907 -0.000001675 16 6 0.000000170 -0.000001769 -0.000000592 17 6 -0.000000082 0.000001408 0.000000211 18 6 0.000000330 -0.000000727 -0.000001297 19 6 0.000000458 -0.000001693 -0.000000588 20 6 -0.000000120 0.000001516 0.000000006 21 6 -0.000000588 -0.000002768 0.000003503 22 6 0.000000509 -0.000002314 -0.000001673 23 6 0.000000004 -0.000000072 -0.000000409 24 6 0.000000190 0.000000472 -0.000000932 25 6 -0.000001245 -0.000000643 0.000005142 26 6 0.000000186 -0.000000197 -0.000000983 27 6 -0.000000042 0.000002319 -0.000000629 28 6 0.000000097 0.000000886 -0.000000522 29 6 -0.000000311 0.000003439 -0.000000326 30 6 -0.000000172 0.000002724 -0.000000303 31 6 -0.000000095 0.000003970 -0.000000010 32 1 0.000000652 -0.000001797 -0.000002417 33 1 -0.000000240 -0.000001625 0.000001658 34 1 0.000000058 -0.000003140 0.000000762 35 1 0.000000423 0.000002193 -0.000002584 36 1 0.000000616 0.000001344 -0.000003168 37 1 0.000000906 0.000000724 -0.000004412 38 1 -0.000000513 0.000001431 0.000001926 39 1 -0.000000290 0.000002604 0.000000469 40 1 0.000000392 -0.000002924 -0.000001033 41 1 -0.000000242 0.000002770 0.000000203 42 1 -0.000000326 -0.000004155 0.000003055 43 1 0.000000559 -0.000003396 -0.000001700 44 1 -0.000001370 0.000000433 0.000006213 45 1 0.000000417 -0.000001583 -0.000001378 46 1 -0.000000040 0.000002857 -0.000000544 47 1 0.000000153 0.000000379 -0.000000707 48 1 -0.000000331 0.000004857 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000049 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 5.46D-11 DEPred=-3.89D-11 R=-1.40D+00 Trust test=-1.40D+00 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-4.49508632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.57889 0.42111 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 -0.00000 0.00000 0.00000 2.11709 A38 2.17922 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A51 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 -0.00000 0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02676 -0.00000 -0.00000 -0.00000 -0.00001 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 -0.00000 -0.00000 -1.01144 D11 1.06433 -0.00000 -0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 -0.00000 -0.00000 3.13147 D13 1.97097 -0.00000 -0.00001 -0.00000 -0.00001 1.97096 D14 -2.23645 0.00000 -0.00001 -0.00000 -0.00001 -2.23646 D15 -0.16931 -0.00000 -0.00001 -0.00000 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00000 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00000 0.00001 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D21 3.13134 -0.00000 -0.00000 -0.00000 -0.00000 3.13134 D22 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 -0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 -0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 -0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 -0.00000 -0.00000 -0.93770 D53 2.20359 0.00000 -0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84484 -0.00000 -0.00001 -0.00000 -0.00001 1.84483 D64 -1.29072 -0.00000 -0.00001 -0.00000 -0.00001 -1.29073 D65 -2.27490 -0.00000 -0.00001 -0.00000 -0.00001 -2.27491 D66 0.87272 -0.00000 -0.00001 -0.00000 -0.00001 0.87271 D67 -0.18636 -0.00000 -0.00001 -0.00000 -0.00001 -0.18637 D68 2.96126 -0.00000 -0.00001 -0.00000 -0.00001 2.96125 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 -0.00000 -0.00000 3.13577 D78 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13942 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.06996 -0.00000 -0.00004 0.00000 -0.00004 -3.07000 D90 0.07133 -0.00000 -0.00004 0.00000 -0.00004 0.07130 D91 0.07363 -0.00000 -0.00004 0.00000 -0.00004 0.07359 D92 -3.06826 -0.00000 -0.00004 0.00000 -0.00004 -3.06830 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13958 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 0.00000 -0.00000 0.00740 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13389 -0.00000 -0.00000 0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 -0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 -0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.861283D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564436 2.599786 2 9 0 -3.557544 -0.955183 1.729973 3 9 0 -6.923253 -0.957185 -1.512642 4 8 0 -0.782793 0.323003 -1.210288 5 7 0 -2.190470 1.985945 0.815526 6 7 0 1.565187 -1.041343 0.233715 7 7 0 -1.982632 2.729245 -0.292338 8 7 0 -3.806285 3.454642 0.810975 9 7 0 8.666990 0.761063 -1.745556 10 6 0 -1.503975 -0.181574 -0.113330 11 6 0 -0.863020 -1.542985 0.272760 12 6 0 -1.380914 0.814008 1.059671 13 6 0 -2.968596 -0.394087 -0.487066 14 6 0 -0.774505 -2.470725 -0.935624 15 6 0 0.493435 -1.360967 0.887055 16 6 0 -3.929607 -0.773099 0.443010 17 6 0 -3.407205 -0.213356 -1.795957 18 6 0 2.658348 -0.932585 1.061965 19 6 0 -5.260548 -0.969031 0.133876 20 6 0 -4.733947 -0.399461 -2.159453 21 6 0 -3.286269 2.421635 1.449528 22 6 0 2.399023 -1.179765 2.382818 23 6 0 -5.637143 -0.774505 -1.182857 24 6 0 3.955749 -0.572924 0.480574 25 6 0 -2.976674 3.597024 -0.247172 26 6 0 5.120970 -0.528764 1.253743 27 6 0 4.036966 -0.265392 -0.881502 28 6 0 6.333029 -0.185342 0.687621 29 6 0 5.244327 0.078652 -1.459320 30 6 0 6.401065 0.120857 -0.675770 31 6 0 7.651077 0.474213 -1.265736 32 1 0 -1.516355 -1.984668 1.025808 33 1 0 -0.338584 1.115786 1.145172 34 1 0 -1.705198 0.377049 1.998914 35 1 0 -0.101486 -2.047702 -1.677008 36 1 0 -1.756172 -2.607097 -1.386143 37 1 0 -0.393838 -3.444397 -0.632676 38 1 0 -1.026777 1.259127 -1.300737 39 1 0 -2.679449 0.074503 -2.539659 40 1 0 -5.971761 -1.258700 0.891677 41 1 0 -5.066916 -0.258384 -3.176679 42 1 0 -3.653707 1.968000 2.354725 43 1 0 3.073735 -1.158488 3.221087 44 1 0 -3.098677 4.356350 -1.001227 45 1 0 5.086056 -0.768941 2.306762 46 1 0 3.137205 -0.299625 -1.477129 47 1 0 7.227856 -0.154892 1.291966 48 1 0 5.298171 0.315319 -2.512060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433325 0.000000 3 F 8.724056 4.673601 0.000000 4 O 4.518680 4.240064 6.279773 0.000000 5 N 4.941236 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666628 3.075645 4.858799 7 N 5.852297 4.488329 6.283998 2.841170 1.350205 8 N 7.008620 4.511428 5.880382 4.799393 2.183564 9 N 9.328493 12.824354 15.686373 9.475062 11.222474 10 C 3.786672 2.865900 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543407 2.883931 6.361716 2.398238 1.445137 13 C 4.970098 2.361557 4.124099 2.411432 2.822549 14 C 3.954058 4.140964 6.358526 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977139 4.290720 16 C 5.210167 1.351983 3.580555 3.719849 3.282635 17 C 6.197014 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251725 9.921506 4.310578 5.664767 19 C 6.520918 2.334081 2.340032 4.850404 4.315311 20 C 7.351539 4.101266 2.349995 4.127286 4.583660 21 C 5.785912 3.399285 5.780876 4.212632 1.338865 22 C 1.710317 5.996444 10.105889 5.029182 5.791508 23 C 7.462302 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066763 5.110330 6.666033 25 C 6.972047 4.996909 6.157736 4.057083 2.083992 26 C 4.692398 8.702025 12.365263 6.453787 7.744220 27 C 4.963130 8.060533 11.000150 4.866660 6.835889 28 C 6.063434 9.975099 13.459788 7.382099 8.796640 29 C 6.277311 9.418776 12.211707 6.037209 8.005554 30 C 6.748423 10.301426 13.394028 7.206552 8.917230 31 C 8.171207 11.689766 14.646534 8.435407 10.172169 32 H 2.788453 2.392100 6.060857 3.295996 4.032917 33 H 3.236874 3.872029 7.397232 2.524681 2.072517 34 H 3.184693 2.297467 6.429564 3.339570 2.055345 35 H 4.386792 4.974480 6.910336 2.510428 5.181398 36 H 4.820704 3.960295 5.425581 3.092553 5.111946 37 H 3.909464 4.667690 7.042288 3.831218 5.900321 38 H 5.131456 4.526936 6.302806 0.971615 2.522105 39 H 6.390507 4.478958 4.486537 2.329439 3.892297 40 H 6.938946 2.573578 2.603267 5.817682 4.983140 41 H 8.298890 5.180634 2.589078 4.749570 5.408203 42 H 5.648171 2.990746 5.848347 4.863895 2.123798 43 H 2.442510 6.799899 11.062933 6.058441 6.586808 44 H 7.925277 5.990192 6.566778 4.655633 3.121579 45 H 4.421379 8.664825 12.603443 6.928590 7.922184 46 H 4.892387 7.452176 10.081987 3.978097 6.234117 47 H 6.760359 10.823916 14.448646 8.405959 9.670317 48 H 7.097904 9.901147 12.328069 6.218745 8.363226 6 7 8 9 10 6 N 0.000000 7 N 5.203949 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589585 10.927033 13.014370 0.000000 10 C 3.206150 2.955338 4.401936 10.344142 0.000000 11 C 2.479790 4.452507 5.824840 10.010162 1.553489 12 C 3.578274 2.420356 3.594054 10.432281 1.543457 13 C 4.636125 3.281044 4.147210 11.760317 1.526419 14 C 2.980712 5.377088 6.881299 10.012107 2.539390 15 C 1.295247 4.924602 6.456274 8.845375 2.526140 16 C 5.505317 4.074047 4.245516 12.877024 2.557949 17 C 5.434133 3.598496 4.517695 12.113555 2.540576 18 C 1.375802 6.064803 7.816793 6.845028 4.389792 19 C 6.826847 4.960205 4.705553 14.159866 3.846171 20 C 6.768925 4.565595 4.953596 13.457461 3.829727 21 C 6.083341 2.197314 1.321087 12.483848 3.520766 22 C 2.309349 6.452575 7.902802 7.752271 4.739255 23 C 7.345163 5.140500 5.021264 14.397320 4.310281 24 C 2.448498 6.838573 8.750979 5.378752 5.505857 25 C 6.509547 1.320303 1.352110 12.077365 4.057655 26 C 3.734540 7.966565 9.785676 4.820136 6.773428 27 C 2.820550 6.749113 8.844191 4.820511 5.594564 28 C 4.865294 8.865966 10.773597 3.501916 7.877828 29 C 4.202003 7.785655 9.922960 3.501749 6.886145 30 C 5.056045 8.788464 10.840413 2.586257 7.930793 31 C 6.448513 9.941882 12.019436 1.159565 9.250572 32 H 3.318611 4.916900 5.905593 10.905046 2.132823 33 H 3.017996 2.715249 4.196057 9.464803 2.150606 34 H 3.977836 3.295395 3.911182 11.034076 2.194111 35 H 2.727896 5.317447 7.084588 9.207608 2.809715 36 H 4.013346 5.451994 6.765721 10.959745 2.750785 37 H 3.219174 6.383882 7.831071 10.051020 3.485418 38 H 3.790116 2.022814 4.123746 9.716741 1.926986 39 H 5.191690 3.547346 4.890997 11.394896 2.708207 40 H 7.568734 5.763570 5.187619 15.010912 4.704396 41 H 7.498573 5.172829 5.592596 13.845850 4.699421 42 H 6.386836 3.221634 2.148615 13.041035 3.915777 43 H 3.348707 7.281859 8.626952 7.722482 5.747011 44 H 7.239599 2.096557 2.144263 12.325220 4.891237 45 H 4.094905 8.304154 9.957398 5.620080 7.044882 46 H 2.438929 6.065519 8.218394 5.636988 4.838847 47 H 5.828508 9.780662 11.619482 3.483766 8.844232 48 H 4.828559 7.985255 10.187690 3.483555 7.229800 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482215 0.000000 16 C 3.166333 3.065129 1.390048 3.838910 4.483979 17 C 3.538415 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400709 5.861056 4.259192 2.213810 19 C 4.436999 4.368968 2.443189 4.850102 5.816288 20 C 4.712471 4.803967 2.431742 4.633041 6.126274 21 C 4.793238 2.523257 3.432143 5.994422 5.376859 22 C 3.901949 4.473676 6.137171 4.769688 2.429282 23 C 5.049913 5.066339 2.783879 5.155921 6.497111 24 C 4.919831 5.544268 6.993916 5.289855 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148098 6.641928 8.275847 6.581882 4.716047 27 C 5.193691 5.855483 7.017837 5.293078 4.109098 28 C 7.334741 7.787300 9.377830 7.640349 5.960094 29 C 6.552060 7.126001 8.283771 6.557432 5.490806 30 C 7.512325 8.003213 9.385698 7.633651 6.287950 31 C 8.884026 9.332730 10.683526 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676908 3.756160 3.736625 39 H 3.718250 3.897209 2.125164 3.560888 4.885707 40 H 5.153941 5.039862 3.415770 5.640877 6.466006 41 H 5.587626 5.716931 3.413997 5.323680 6.974749 42 H 4.944646 2.859099 3.758272 6.230447 5.516780 43 H 4.933408 5.329762 7.130532 5.814565 3.485205 44 H 6.436098 4.443669 4.779952 7.212145 7.011176 45 H 6.334652 6.773675 8.533664 6.910522 4.843370 46 H 4.539809 5.299900 6.186272 4.506482 3.702072 47 H 8.272113 8.666236 10.353251 8.623399 6.853538 48 H 7.012046 7.590529 8.540685 6.864735 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743585 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410761 4.182221 6.836627 4.138276 4.804071 22 C 6.631726 7.218614 1.368576 7.985686 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715242 1.466499 9.231317 9.083537 25 C 4.525750 4.135588 7.347427 5.119584 4.766206 26 C 9.090101 9.062556 2.502870 10.451021 10.430053 27 C 8.091871 7.500307 2.474429 9.379225 8.864539 28 C 10.282363 10.051920 3.768525 11.633220 11.429332 29 C 9.407731 8.663001 3.750568 10.676530 10.014226 30 C 10.429459 9.877686 4.258802 11.740383 11.245468 31 C 11.772334 11.092316 5.685474 13.067208 12.447926 32 H 2.762487 3.830824 4.305385 3.980708 4.797048 33 H 4.117811 4.453458 3.631026 5.440120 5.704011 34 H 2.948164 4.200767 4.651188 4.234478 5.202721 35 H 4.557806 3.782427 4.045015 5.573038 4.940561 36 H 3.381297 2.936640 5.318385 4.156244 3.786662 37 H 4.560109 4.568723 4.300796 5.513611 5.517176 38 H 3.949306 2.842513 4.895520 4.994759 4.151074 39 H 3.343298 1.079623 6.517515 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353267 4.695448 7.065880 4.017494 5.210527 43 H 7.544073 8.250248 2.210291 8.889715 9.512425 44 H 5.393285 4.648548 8.085354 5.858484 5.160750 45 H 9.206289 9.448622 2.733142 10.574199 10.794260 46 H 7.338321 6.552740 2.660253 8.577045 7.901302 47 H 11.206778 11.074439 4.640916 12.568381 12.452182 48 H 9.750332 8.750764 4.615147 10.960706 10.063729 21 22 23 24 25 21 C 0.000000 22 C 6.794384 0.000000 23 C 4.761446 8.801036 0.000000 24 C 7.896396 2.531834 9.738131 0.000000 25 C 2.087146 7.657199 5.202295 8.122596 0.000000 26 C 8.912062 3.017881 11.033331 1.399100 9.211228 27 C 8.141473 3.764933 9.692182 1.398722 8.031923 28 C 9.995385 4.397610 12.129749 2.417550 10.092111 29 C 9.312466 4.943824 10.918364 2.418300 9.024029 30 C 10.181106 5.202204 12.082105 2.792497 10.010466 31 C 11.436374 6.605427 13.347020 4.219188 11.123782 32 H 4.767352 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780981 6.088320 4.662051 3.880037 34 H 2.642336 4.406324 5.187478 5.937518 4.126717 35 H 6.316094 4.846447 5.701641 4.826104 6.494157 36 H 5.972468 5.788609 4.296702 6.344173 6.424796 37 H 6.863823 4.692743 5.909591 5.329502 7.510078 38 H 3.744420 5.590428 5.040340 5.599557 3.221469 39 H 4.668069 7.182956 3.362987 7.318935 4.213312 40 H 4.589981 8.502927 2.156410 9.959655 5.817695 41 H 5.635157 9.353994 2.137022 9.740786 5.274021 42 H 1.077115 6.822372 4.895900 8.238480 3.143558 43 H 7.510350 1.076282 9.768396 2.937898 8.441041 44 H 3.128021 8.504413 5.727345 8.732606 1.077061 45 H 9.000580 2.719321 11.276722 2.156613 9.517975 46 H 7.565157 4.027252 8.792115 2.139464 7.353652 47 H 10.826363 5.055487 13.115519 3.397027 10.980813 48 H 9.686246 5.882190 11.069579 3.398077 9.185443 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060073 7.492661 8.367446 33 H 5.702899 5.016023 6.812687 6.247232 7.051849 34 H 6.926208 6.456158 8.163876 7.768161 8.539970 35 H 6.178229 4.575614 7.103720 5.757298 6.927359 36 H 7.653989 6.268867 8.694859 7.498372 8.630579 37 H 6.517100 5.458939 7.590478 6.699561 7.673565 38 H 6.893237 5.304848 7.759304 6.383214 7.540496 39 H 8.694847 6.926416 9.576409 7.997085 9.269950 40 H 11.122615 10.213003 12.353201 11.537604 12.547784 41 H 11.112820 9.388746 12.037313 10.458711 11.743635 42 H 9.189176 8.637572 10.351377 9.863649 10.662752 43 H 2.908293 4.307745 4.241280 5.305487 5.281415 44 H 9.824044 8.502484 10.603597 9.386920 10.406269 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370112 3.318766 0.000000 34 H 9.909958 2.561309 1.772638 0.000000 35 H 8.162808 3.051400 4.246006 4.686545 0.000000 36 H 9.899763 2.502486 4.719848 4.512908 1.770738 37 H 8.970894 2.478189 4.894800 4.821658 1.768292 38 H 8.713350 4.021779 2.544922 3.482242 3.454397 39 H 10.416449 4.278496 4.487973 4.651811 3.448741 40 H 13.901048 4.516155 6.118425 4.701617 6.456066 41 H 12.881605 5.766059 6.551631 6.204167 5.486909 42 H 11.963999 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154683 4.596267 5.166216 5.904580 44 H 11.432330 6.842597 4.767222 5.174695 7.102937 45 H 4.570285 6.834521 5.859027 6.894142 6.664551 46 H 4.584599 5.546142 4.578314 5.999136 3.685763 47 H 2.667719 8.937569 7.673798 8.976758 8.131222 48 H 2.667346 8.015249 6.766764 8.330659 5.952938 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061702 4.609041 2.381089 0.000000 40 H 4.977733 6.181759 5.966489 4.938706 0.000000 41 H 4.436609 6.201636 4.705818 2.493313 4.286128 42 H 6.206951 6.988945 4.556935 5.337556 4.233849 43 H 6.830303 5.665768 6.565513 8.234415 9.341156 44 H 7.102118 8.264602 3.738351 4.569107 6.585323 45 H 7.989521 6.769608 7.381994 9.192511 11.158747 46 H 5.410901 4.803224 4.449671 5.924728 9.460673 47 H 9.690115 8.521461 8.767013 10.624907 13.251736 48 H 7.718288 7.075770 6.508690 7.981301 11.877471 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392873 7.468868 0.000000 44 H 5.468302 4.156283 9.291935 0.000000 45 H 11.550396 9.158417 2.244364 10.207902 0.000000 46 H 8.378411 8.120450 4.776496 7.796847 4.282069 47 H 13.082083 11.137528 4.688862 11.499884 2.448300 48 H 10.402206 10.322454 6.323701 9.440318 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900739 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4069582873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3671420832 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2488 964. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.56D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000774 -0.000003236 -0.000002010 2 9 0.000000378 -0.000003324 -0.000000901 3 9 0.000000054 0.000000002 -0.000000548 4 8 -0.000000224 0.000001397 0.000000623 5 7 -0.000000666 -0.000001738 0.000003110 6 7 0.000000390 0.000000187 -0.000001553 7 7 -0.000000774 -0.000000367 0.000004058 8 7 -0.000000933 -0.000002207 0.000005101 9 7 -0.000000393 0.000004835 0.000000363 10 6 -0.000000086 -0.000000283 0.000000038 11 6 0.000000352 -0.000000598 -0.000001898 12 6 -0.000000242 -0.000001702 0.000001316 13 6 -0.000000071 -0.000000269 -0.000000088 14 6 0.000000589 0.000000992 -0.000003099 15 6 0.000000363 -0.000001094 -0.000001623 16 6 0.000000313 -0.000001707 -0.000000626 17 6 -0.000000013 0.000001394 0.000000293 18 6 0.000000298 -0.000000700 -0.000001115 19 6 0.000000364 -0.000001696 -0.000000623 20 6 -0.000000097 0.000001517 -0.000000049 21 6 -0.000000371 -0.000002988 0.000003535 22 6 0.000000482 -0.000002497 -0.000001677 23 6 0.000000069 -0.000000077 -0.000000326 24 6 0.000000163 0.000000491 -0.000000991 25 6 -0.000001237 -0.000000368 0.000005145 26 6 0.000000340 -0.000000195 -0.000001000 27 6 0.000000004 0.000002372 -0.000000683 28 6 0.000000103 0.000000930 -0.000000822 29 6 -0.000000055 0.000003476 -0.000000166 30 6 -0.000000096 0.000002750 -0.000000286 31 6 -0.000000435 0.000003843 0.000000152 32 1 0.000000658 -0.000001810 -0.000002377 33 1 -0.000000233 -0.000001639 0.000001652 34 1 0.000000061 -0.000003157 0.000000760 35 1 0.000000429 0.000002209 -0.000002600 36 1 0.000000613 0.000001339 -0.000003176 37 1 0.000000918 0.000000715 -0.000004418 38 1 -0.000000493 0.000001420 0.000001883 39 1 -0.000000285 0.000002601 0.000000453 40 1 0.000000405 -0.000002917 -0.000001021 41 1 -0.000000252 0.000002762 0.000000212 42 1 -0.000000374 -0.000004163 0.000003038 43 1 0.000000554 -0.000003408 -0.000001741 44 1 -0.000001370 0.000000438 0.000006201 45 1 0.000000391 -0.000001626 -0.000001344 46 1 -0.000000103 0.000002874 -0.000000552 47 1 0.000000105 0.000000345 -0.000000723 48 1 -0.000000366 0.000004875 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000040 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -3.18D-11 DEPred=-1.86D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.56699807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93092 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13791 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23646 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01608 D19 0.13198 0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 0.00000 0.00000 0.00001 0.00001 1.84484 D64 -1.29073 0.00000 0.00000 0.00001 0.00001 -1.29072 D65 -2.27491 0.00000 0.00000 0.00001 0.00001 -2.27490 D66 0.87271 0.00000 0.00000 0.00001 0.00001 0.87272 D67 -0.18637 0.00000 0.00000 0.00001 0.00001 -0.18636 D68 2.96125 0.00000 0.00000 0.00001 0.00001 2.96126 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D87 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07000 0.00000 0.00000 0.00004 0.00004 -3.06996 D90 0.07130 0.00000 0.00000 0.00004 0.00004 0.07133 D91 0.07359 0.00000 0.00000 0.00004 0.00004 0.07363 D92 -3.06830 0.00000 0.00000 0.00004 0.00004 -3.06826 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13958 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13389 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.783186D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564445 2.599790 2 9 0 -3.557544 -0.955166 1.729978 3 9 0 -6.923254 -0.957186 -1.512635 4 8 0 -0.782792 0.322990 -1.210295 5 7 0 -2.190461 1.985947 0.815512 6 7 0 1.565184 -1.041344 0.233720 7 7 0 -1.982626 2.729239 -0.292358 8 7 0 -3.806269 3.454652 0.810960 9 7 0 8.666978 0.761091 -1.745553 10 6 0 -1.503974 -0.181579 -0.113333 11 6 0 -0.863022 -1.542989 0.272765 12 6 0 -1.380908 0.814010 1.059662 13 6 0 -2.968596 -0.394091 -0.487066 14 6 0 -0.774508 -2.470736 -0.935614 15 6 0 0.493433 -1.360971 0.887060 16 6 0 -3.929607 -0.773092 0.443014 17 6 0 -3.407205 -0.213370 -1.795958 18 6 0 2.658346 -0.932590 1.061970 19 6 0 -5.260548 -0.969023 0.133883 20 6 0 -4.733948 -0.399474 -2.159452 21 6 0 -3.286255 2.421647 1.449517 22 6 0 2.399023 -1.179774 2.382822 23 6 0 -5.637144 -0.774507 -1.182852 24 6 0 3.955745 -0.572924 0.480578 25 6 0 -2.976663 3.597024 -0.247192 26 6 0 5.120975 -0.528807 1.253736 27 6 0 4.036951 -0.265344 -0.881488 28 6 0 6.333032 -0.185378 0.687614 29 6 0 5.244310 0.078708 -1.459306 30 6 0 6.401057 0.120871 -0.675766 31 6 0 7.651067 0.474235 -1.265732 32 1 0 -1.516359 -1.984667 1.025815 33 1 0 -0.338577 1.115785 1.145159 34 1 0 -1.705192 0.377057 1.998908 35 1 0 -0.101488 -2.047718 -1.676999 36 1 0 -1.756175 -2.607109 -1.386132 37 1 0 -0.393843 -3.444407 -0.632660 38 1 0 -1.026775 1.259113 -1.300750 39 1 0 -2.679448 0.074480 -2.539663 40 1 0 -5.971762 -1.258683 0.891687 41 1 0 -5.066917 -0.258405 -3.176679 42 1 0 -3.653690 1.968019 2.354718 43 1 0 3.073735 -1.158497 3.221091 44 1 0 -3.098666 4.356346 -1.001251 45 1 0 5.086070 -0.769026 2.306747 46 1 0 3.137184 -0.299544 -1.477106 47 1 0 7.227866 -0.154962 1.291950 48 1 0 5.298146 0.315413 -2.512037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433328 0.000000 3 F 8.724056 4.673601 0.000000 4 O 4.518687 4.240063 6.279773 0.000000 5 N 4.941245 3.369764 6.040003 2.975038 0.000000 6 N 2.557699 5.337467 8.666627 3.075642 4.858790 7 N 5.852308 4.488323 6.283996 2.841169 1.350205 8 N 7.008628 4.511425 5.880392 4.799396 2.183564 9 N 9.328493 12.824344 15.686366 9.475051 11.222447 10 C 3.786678 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119207 6.344859 2.384907 3.809207 12 C 3.543416 2.883929 6.361717 2.398239 1.445137 13 C 4.970101 2.361556 4.124099 2.411432 2.822549 14 C 3.954055 4.140968 6.358527 2.807209 4.993334 15 C 1.743271 4.157596 7.805692 2.977141 4.290719 16 C 5.210169 1.351983 3.580556 3.719848 3.282633 17 C 6.197016 3.606256 3.605016 2.741938 3.624532 18 C 2.533473 6.251722 9.921505 4.310580 5.664762 19 C 6.520918 2.334081 2.340032 4.850404 4.315310 20 C 7.351540 4.101266 2.349995 4.127286 4.583663 21 C 5.785919 3.399282 5.780884 4.212634 1.338865 22 C 1.710317 5.996444 10.105889 5.029188 5.791512 23 C 7.462303 3.583567 1.340227 4.976946 4.846977 24 C 3.971408 7.626049 11.066761 5.110327 6.666022 25 C 6.972057 4.996905 6.157739 4.057085 2.083992 26 C 4.692399 8.702028 12.365265 6.453795 7.744232 27 C 4.963129 8.060519 11.000141 4.866639 6.835846 28 C 6.063434 9.975098 13.459789 7.382103 8.796644 29 C 6.277310 9.418761 12.211697 6.037188 8.005510 30 C 6.748422 10.301417 13.394023 7.206543 8.917209 31 C 8.171207 11.689757 14.646527 8.435397 10.172145 32 H 2.788452 2.392102 6.060855 3.295996 4.032917 33 H 3.236886 3.872028 7.397233 2.524680 2.072517 34 H 3.184699 2.297466 6.429566 3.339570 2.055344 35 H 4.386789 4.974483 6.910339 2.510427 5.181397 36 H 4.820701 3.960301 5.425584 3.092552 5.111948 37 H 3.909457 4.667696 7.042290 3.831217 5.900321 38 H 5.131466 4.526934 6.302804 0.971615 2.522106 39 H 6.390510 4.478957 4.486537 2.329439 3.892302 40 H 6.938946 2.573578 2.603267 5.817682 4.983137 41 H 8.298891 5.180633 2.589078 4.749570 5.408207 42 H 5.648175 2.990745 5.848358 4.863897 2.123797 43 H 2.442510 6.799899 11.062933 6.058447 6.586813 44 H 7.925287 5.990187 6.566780 4.655635 3.121579 45 H 4.421381 8.664835 12.603450 6.928608 7.922219 46 H 4.892384 7.452155 10.081973 3.978058 6.234049 47 H 6.760360 10.823921 14.448649 8.405968 9.670335 48 H 7.097902 9.901126 12.328055 6.218713 8.363164 6 7 8 9 10 6 N 0.000000 7 N 5.203942 0.000000 8 N 7.028492 2.251491 0.000000 9 N 7.589583 10.927006 13.014336 0.000000 10 C 3.206146 2.955337 4.401938 10.344131 0.000000 11 C 2.479790 4.452506 5.824842 10.010160 1.553489 12 C 3.578265 2.420356 3.594054 10.432261 1.543457 13 C 4.636122 3.281042 4.147215 11.760307 1.526419 14 C 2.980715 5.377087 6.881302 10.012111 2.539391 15 C 1.295247 4.924602 6.456273 8.845374 2.526140 16 C 5.505315 4.074043 4.245518 12.877014 2.557949 17 C 5.434131 3.598497 4.517705 12.113546 2.540575 18 C 1.375801 6.064801 7.816787 6.845027 4.389791 19 C 6.826845 4.960201 4.705556 14.159858 3.846171 20 C 6.768923 4.565595 4.953608 13.457453 3.829727 21 C 6.083332 2.197314 1.321087 12.483817 3.520768 22 C 2.309349 6.452582 7.902804 7.752271 4.739258 23 C 7.345162 5.140498 5.021273 14.397312 4.310281 24 C 2.448497 6.838564 8.750965 5.378752 5.505853 25 C 6.509540 1.320303 1.352110 12.077334 4.057656 26 C 3.734539 7.966582 9.785689 4.820136 6.773434 27 C 2.820549 6.749067 8.844143 4.820511 5.594545 28 C 4.865293 8.865975 10.773601 3.501915 7.877830 29 C 4.202002 7.785608 9.922908 3.501748 6.886126 30 C 5.056044 8.788443 10.840386 2.586256 7.930784 31 C 6.448512 9.941858 12.019405 1.159565 9.250562 32 H 3.318611 4.916899 5.905595 10.905046 2.132823 33 H 3.017985 2.715250 4.196056 9.464779 2.150606 34 H 3.977827 3.295395 3.911182 11.034056 2.194111 35 H 2.727899 5.317446 7.084591 9.207611 2.809715 36 H 4.013349 5.451993 6.765727 10.959748 2.750785 37 H 3.219179 6.383882 7.831074 10.051031 3.485418 38 H 3.790112 2.022814 4.123749 9.716724 1.926986 39 H 5.191688 3.547349 4.891009 11.394887 2.708207 40 H 7.568732 5.763565 5.187620 15.010904 4.704396 41 H 7.498571 5.172831 5.592611 13.845843 4.699421 42 H 6.386826 3.221633 2.148615 13.041004 3.915779 43 H 3.348707 7.281868 8.626955 7.722482 5.747014 44 H 7.239593 2.096558 2.144263 12.325187 4.891238 45 H 4.094903 8.304195 9.957436 5.620080 7.044896 46 H 2.438930 6.065444 8.218320 5.636988 4.838816 47 H 5.828507 9.780685 11.619501 3.483766 8.844239 48 H 4.828559 7.985185 10.187616 3.483555 7.229774 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876367 3.848210 2.482215 0.000000 16 C 3.166333 3.065128 1.390048 3.838913 4.483978 17 C 3.538413 3.649103 1.392205 3.573092 4.871401 18 C 3.659982 4.400704 5.861055 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850105 5.816288 20 C 4.712469 4.803968 2.431742 4.633040 6.126273 21 C 4.793239 2.523257 3.432148 5.994424 5.376857 22 C 3.901949 4.473679 6.137173 4.769685 2.429282 23 C 5.049913 5.066339 2.783879 5.155923 6.497111 24 C 4.919831 5.544258 6.993913 5.289857 3.574052 25 C 5.581897 3.464025 3.998325 6.491619 6.157094 26 C 6.148097 6.641936 8.275851 6.581874 4.716047 27 C 5.193690 5.855448 7.017823 5.293093 4.109097 28 C 7.334740 7.787302 9.377831 7.640344 5.960093 29 C 6.552059 7.125966 8.283756 6.557446 5.490805 30 C 7.512323 8.003196 9.385691 7.633655 6.287949 31 C 8.884024 9.332710 10.683517 8.931525 7.696376 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846962 1.088501 3.443963 4.169266 2.625486 34 H 2.715768 1.085482 2.893255 4.193747 3.015112 35 H 2.153199 4.161216 3.517205 1.086993 2.720285 36 H 2.163796 4.222179 2.678756 1.088685 3.432346 37 H 2.157618 4.687469 3.994369 1.088450 2.727181 38 H 3.217847 2.427977 2.676907 3.756160 3.736627 39 H 3.718247 3.897211 2.125164 3.560884 4.885707 40 H 5.153941 5.039861 3.415770 5.640881 6.466006 41 H 5.587625 5.716933 3.413998 5.323678 6.974749 42 H 4.944647 2.859099 3.758278 6.230451 5.516777 43 H 4.933408 5.329766 7.130534 5.814563 3.485205 44 H 6.436099 4.443670 4.779953 7.212147 7.011177 45 H 6.334650 6.773701 8.533674 6.910506 4.843368 46 H 4.539808 5.299845 6.186248 4.506509 3.702071 47 H 8.272112 8.666248 10.353256 8.623389 6.853537 48 H 7.012045 7.590481 8.540663 6.864756 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743585 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410763 4.182230 6.836620 4.138281 4.804081 22 C 6.631727 7.218616 1.368576 7.985686 8.492372 23 C 2.357779 2.379790 8.595311 1.383275 1.382085 24 C 7.887982 7.715240 1.466499 9.231314 9.083535 25 C 4.525749 4.135595 7.347424 5.119583 4.766213 26 C 9.090104 9.062560 2.502870 10.451024 10.430057 27 C 8.091858 7.500294 2.474429 9.379213 8.864528 28 C 10.282363 10.051921 3.768525 11.633221 11.429333 29 C 9.407717 8.662988 3.750568 10.676518 10.014215 30 C 10.429452 9.877679 4.258802 11.740377 11.245462 31 C 11.772325 11.092308 5.685473 13.067200 12.447919 32 H 2.762487 3.830821 4.305385 3.980707 4.797045 33 H 4.117810 4.453459 3.631020 5.440120 5.704012 34 H 2.948164 4.200769 4.651182 4.234479 5.202723 35 H 4.557809 3.782426 4.045015 5.573041 4.940562 36 H 3.381302 2.936638 5.318385 4.156249 3.786661 37 H 4.560113 4.568721 4.300797 5.513614 5.517175 38 H 3.949304 2.842513 4.895521 4.994757 4.151073 39 H 3.343298 1.079623 6.517515 3.859900 2.142466 40 H 2.146509 3.859153 8.637945 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353272 4.695458 7.065871 4.017501 5.210538 43 H 7.544074 8.250250 2.210290 8.889715 9.512427 44 H 5.393282 4.648554 8.085352 5.858482 5.160756 45 H 9.206299 9.448632 2.733141 10.574206 10.794269 46 H 7.338300 6.552718 2.660252 8.577027 7.901284 47 H 11.206783 11.074444 4.640916 12.568385 12.452186 48 H 9.750313 8.750744 4.615147 10.960689 10.063711 21 22 23 24 25 21 C 0.000000 22 C 6.794385 0.000000 23 C 4.761454 8.801037 0.000000 24 C 7.896382 2.531834 9.738129 0.000000 25 C 2.087147 7.657204 5.202298 8.122586 0.000000 26 C 8.912072 3.017883 11.033334 1.399100 9.211244 27 C 8.141428 3.764932 9.692171 1.398722 8.031874 28 C 9.995387 4.397611 12.129750 2.417550 10.092119 29 C 9.312419 4.943823 10.918353 2.418299 9.023978 30 C 10.181081 5.202204 12.082099 2.792496 10.010443 31 C 11.436345 6.605427 13.347013 4.219187 11.123753 32 H 4.767353 4.221319 4.829447 5.677519 5.908326 33 H 3.238320 3.780986 6.088321 4.662039 3.880037 34 H 2.642336 4.406324 5.187480 5.937508 4.126717 35 H 6.316096 4.846445 5.701643 4.826106 6.494159 36 H 5.972473 5.788607 4.296704 6.344175 6.424799 37 H 6.863825 4.692739 5.909592 5.329506 7.510080 38 H 3.744423 5.590435 5.040338 5.599553 3.221471 39 H 4.668079 7.182958 3.362987 7.318933 4.213321 40 H 4.589983 8.502926 2.156410 9.959652 5.817693 41 H 5.635169 9.353995 2.137023 9.740785 5.274030 42 H 1.077115 6.822370 4.895911 8.238465 3.143558 43 H 7.510351 1.076282 9.768397 2.937898 8.441048 44 H 3.128021 8.504420 5.727347 8.732596 1.077061 45 H 9.000614 2.719324 11.276730 2.156613 9.518017 46 H 7.565088 4.027249 8.792099 2.139464 7.353574 47 H 10.826378 5.055489 13.115523 3.397027 10.980837 48 H 9.686179 5.882189 11.069563 3.398077 9.185367 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798947 6.118262 8.060072 7.492662 8.367446 33 H 5.702910 5.015980 6.812689 6.247191 7.051829 34 H 6.926213 6.456126 8.163876 7.768129 8.539953 35 H 6.178222 4.575629 7.103714 5.757311 6.927362 36 H 7.653982 6.268879 8.694854 7.498384 8.630582 37 H 6.517088 5.458965 7.590470 6.699586 7.673574 38 H 6.893250 5.304816 7.759311 6.383182 7.540484 39 H 8.694852 6.926402 9.576411 7.997071 9.269943 40 H 11.122617 10.212992 12.353201 11.537593 12.547778 41 H 11.112823 9.388736 12.037314 10.458701 11.743630 42 H 9.189182 8.637529 10.351376 9.863604 10.662727 43 H 2.908296 4.307744 4.241283 5.305486 5.281415 44 H 9.824062 8.502435 10.603606 9.386867 10.406245 45 H 1.080627 3.393992 2.125359 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764173 0.000000 33 H 8.370089 3.318767 0.000000 34 H 9.909939 2.561310 1.772638 0.000000 35 H 8.162811 3.051400 4.246003 4.686544 0.000000 36 H 9.899766 2.502486 4.719848 4.512909 1.770738 37 H 8.970903 2.478189 4.894798 4.821657 1.768292 38 H 8.713335 4.021779 2.544922 3.482243 3.454396 39 H 10.416441 4.278493 4.487974 4.651813 3.448738 40 H 13.901040 4.516155 6.118425 4.701617 6.456070 41 H 12.881599 5.766055 6.551632 6.204169 5.486909 42 H 11.963970 4.685925 3.630333 2.540553 6.708132 43 H 6.614329 5.154683 4.596273 5.166217 5.904578 44 H 11.432301 6.842597 4.767222 5.174695 7.102940 45 H 4.570286 6.834518 5.859060 6.894164 6.664536 46 H 4.584599 5.546144 4.578247 5.999089 3.685792 47 H 2.667719 8.937568 7.673812 8.976767 8.131212 48 H 2.667346 8.015251 6.766707 8.330616 5.952959 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792708 0.000000 39 H 3.061697 4.609037 2.381090 0.000000 40 H 4.977739 6.181764 5.966487 4.938706 0.000000 41 H 4.436606 6.201634 4.705817 2.493313 4.286128 42 H 6.206958 6.988948 4.556937 5.337566 4.233854 43 H 6.830301 5.665764 6.565521 8.234418 9.341155 44 H 7.102121 8.264604 3.738353 4.569117 6.585320 45 H 7.989507 6.769580 7.382022 9.192522 11.158754 46 H 5.410924 4.803270 4.449614 5.924705 9.460656 47 H 9.690105 8.521445 8.767029 10.624913 13.251739 48 H 7.718306 7.075807 6.508642 7.981280 11.877455 41 42 43 44 45 41 H 0.000000 42 H 6.127849 0.000000 43 H 10.392874 7.468866 0.000000 44 H 5.468311 4.156283 9.291943 0.000000 45 H 11.550404 9.158445 2.244371 10.207947 0.000000 46 H 8.378395 8.120388 4.776492 7.796767 4.282068 47 H 13.082088 11.137540 4.688866 11.499910 2.448301 48 H 10.402190 10.322393 6.323699 9.440237 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473664 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900733 0.0620334 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4072723169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3674561171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 -0.000003358 -0.000002011 2 9 0.000000429 -0.000003348 -0.000000779 3 9 0.000000192 0.000000016 -0.000000492 4 8 -0.000000225 0.000001328 0.000000642 5 7 -0.000000452 -0.000001687 0.000002872 6 7 0.000000183 0.000000031 -0.000001241 7 7 -0.000000729 0.000000019 0.000003821 8 7 -0.000001003 -0.000002231 0.000005144 9 7 -0.000000401 0.000004812 0.000000366 10 6 0.000000126 -0.000000285 -0.000000007 11 6 0.000000503 -0.000000623 -0.000001776 12 6 -0.000000142 -0.000001926 0.000001314 13 6 0.000000137 -0.000000166 -0.000000147 14 6 0.000000634 0.000001034 -0.000003101 15 6 0.000000545 -0.000000924 -0.000001845 16 6 0.000000106 -0.000001777 -0.000000437 17 6 -0.000000221 0.000001418 0.000000007 18 6 0.000000367 -0.000000618 -0.000001629 19 6 0.000000245 -0.000001709 -0.000000723 20 6 -0.000000132 0.000001493 0.000000079 21 6 -0.000000855 -0.000002746 0.000003735 22 6 0.000000538 -0.000002425 -0.000001625 23 6 0.000000072 -0.000000049 -0.000000469 24 6 0.000000234 0.000000503 -0.000000984 25 6 -0.000001012 -0.000000757 0.000005229 26 6 0.000000091 -0.000000202 -0.000001040 27 6 -0.000000062 0.000002295 -0.000000509 28 6 0.000000076 0.000000885 -0.000000500 29 6 -0.000000352 0.000003418 -0.000000302 30 6 -0.000000128 0.000002747 -0.000000337 31 6 -0.000000135 0.000003947 0.000000019 32 1 0.000000627 -0.000001811 -0.000002389 33 1 -0.000000265 -0.000001625 0.000001642 34 1 0.000000030 -0.000003167 0.000000812 35 1 0.000000400 0.000002182 -0.000002568 36 1 0.000000596 0.000001333 -0.000003187 37 1 0.000000897 0.000000742 -0.000004425 38 1 -0.000000532 0.000001449 0.000001933 39 1 -0.000000275 0.000002611 0.000000484 40 1 0.000000415 -0.000002925 -0.000001015 41 1 -0.000000221 0.000002765 0.000000263 42 1 -0.000000380 -0.000004208 0.000003113 43 1 0.000000649 -0.000003398 -0.000001609 44 1 -0.000001370 0.000000421 0.000006222 45 1 0.000000415 -0.000001580 -0.000001363 46 1 -0.000000024 0.000002853 -0.000000533 47 1 0.000000172 0.000000386 -0.000000705 48 1 -0.000000325 0.000004855 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000053 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 3.64D-12 DEPred=-6.78D-12 R=-5.36D-01 Trust test=-5.36D-01 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-4.44039508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93092 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13791 -0.00000 0.00000 0.00001 0.00001 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02674 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00001 -0.00001 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00001 -0.00001 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97095 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16933 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83165 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00001 -0.00001 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00001 -0.00001 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00001 -0.00001 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00001 -0.00001 -0.93770 D53 2.20358 0.00000 0.00000 -0.00001 -0.00001 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04741 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84484 -0.00000 0.00000 -0.00002 -0.00002 1.84482 D64 -1.29072 -0.00000 0.00000 -0.00002 -0.00002 -1.29074 D65 -2.27490 -0.00000 0.00000 -0.00002 -0.00002 -2.27492 D66 0.87272 -0.00000 0.00000 -0.00002 -0.00002 0.87270 D67 -0.18636 -0.00000 0.00000 -0.00002 -0.00002 -0.18638 D68 2.96126 -0.00000 0.00000 -0.00002 -0.00002 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13942 -0.00000 0.00000 -0.00001 -0.00001 -3.13943 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06996 -0.00000 0.00000 -0.00007 -0.00007 -3.07003 D90 0.07133 -0.00000 0.00000 -0.00007 -0.00007 0.07126 D91 0.07363 -0.00000 0.00000 -0.00008 -0.00008 0.07356 D92 -3.06826 -0.00000 0.00000 -0.00008 -0.00008 -3.06833 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00740 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13389 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000362 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-2.673725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746711 -1.564426 2.599781 2 9 0 -3.557544 -0.955200 1.729968 3 9 0 -6.923251 -0.957185 -1.512649 4 8 0 -0.782794 0.323018 -1.210281 5 7 0 -2.190479 1.985943 0.815541 6 7 0 1.565190 -1.041341 0.233709 7 7 0 -1.982639 2.729252 -0.292317 8 7 0 -3.806304 3.454630 0.810990 9 7 0 8.667004 0.761032 -1.745560 10 6 0 -1.503977 -0.181568 -0.113327 11 6 0 -0.863018 -1.542980 0.272754 12 6 0 -1.380921 0.814007 1.059680 13 6 0 -2.968597 -0.394083 -0.487066 14 6 0 -0.774501 -2.470712 -0.935635 15 6 0 0.493437 -1.360962 0.887050 16 6 0 -3.929607 -0.773107 0.443006 17 6 0 -3.407206 -0.213341 -1.795955 18 6 0 2.658350 -0.932580 1.061961 19 6 0 -5.260547 -0.969041 0.133870 20 6 0 -4.733947 -0.399448 -2.159454 21 6 0 -3.286285 2.421622 1.449539 22 6 0 2.399023 -1.179754 2.382815 23 6 0 -5.637142 -0.774504 -1.182862 24 6 0 3.955753 -0.572924 0.480570 25 6 0 -2.976687 3.597025 -0.247151 26 6 0 5.120965 -0.528721 1.253750 27 6 0 4.036981 -0.265442 -0.881516 28 6 0 6.333026 -0.185307 0.687628 29 6 0 5.244345 0.078594 -1.459334 30 6 0 6.401074 0.120841 -0.675774 31 6 0 7.651088 0.474189 -1.265739 32 1 0 -1.516352 -1.984669 1.025800 33 1 0 -0.338591 1.115788 1.145184 34 1 0 -1.705205 0.377041 1.998919 35 1 0 -0.101482 -2.047684 -1.677016 36 1 0 -1.756168 -2.607083 -1.386155 37 1 0 -0.393832 -3.444386 -0.632692 38 1 0 -1.026780 1.259142 -1.300724 39 1 0 -2.679451 0.074527 -2.539655 40 1 0 -5.971759 -1.258719 0.891668 41 1 0 -5.066916 -0.258362 -3.176679 42 1 0 -3.653725 1.967979 2.354731 43 1 0 3.073735 -1.158477 3.221084 44 1 0 -3.098690 4.356355 -1.001202 45 1 0 5.086042 -0.768856 2.306779 46 1 0 3.137228 -0.299706 -1.477152 47 1 0 7.227846 -0.154824 1.291982 48 1 0 5.298197 0.315222 -2.512082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518673 4.240064 6.279773 0.000000 5 N 4.941226 3.369773 6.040001 2.975038 0.000000 6 N 2.557699 5.337472 8.666630 3.075648 4.858809 7 N 5.852286 4.488335 6.284002 2.841170 1.350205 8 N 7.008612 4.511430 5.880371 4.799389 2.183564 9 N 9.328493 12.824364 15.686382 9.475076 11.222503 10 C 3.786667 2.865900 5.650505 1.406421 2.456051 11 C 2.829619 3.119203 6.344859 2.384906 3.809208 12 C 3.543399 2.883933 6.361715 2.398239 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822549 14 C 3.954062 4.140959 6.358524 2.807210 4.993334 15 C 1.743272 4.157596 7.805694 2.977138 4.290721 16 C 5.210164 1.351983 3.580555 3.719849 3.282637 17 C 6.197012 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251727 9.921507 4.310578 5.664772 19 C 6.520916 2.334081 2.340032 4.850404 4.315313 20 C 7.351538 4.101266 2.349995 4.127287 4.583658 21 C 5.785904 3.399286 5.780866 4.212629 1.338865 22 C 1.710317 5.996443 10.105888 5.029177 5.791504 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626058 11.066765 5.110334 6.666046 25 C 6.972036 4.996913 6.157733 4.057081 2.083992 26 C 4.692397 8.702022 12.365261 6.453781 7.744209 27 C 4.963131 8.060548 11.000160 4.866683 6.835934 28 C 6.063433 9.975099 13.459788 7.382097 8.796637 29 C 6.277312 9.418791 12.211718 6.037232 8.005600 30 C 6.748423 10.301434 13.394034 7.206563 8.917253 31 C 8.171207 11.689776 14.646541 8.435420 10.172196 32 H 2.788454 2.392097 6.060858 3.295995 4.032917 33 H 3.236862 3.872031 7.397232 2.524681 2.072516 34 H 3.184685 2.297469 6.429563 3.339570 2.055345 35 H 4.386794 4.974477 6.910335 2.510429 5.181399 36 H 4.820708 3.960290 5.425580 3.092553 5.111945 37 H 3.909472 4.667685 7.042286 3.831218 5.900321 38 H 5.131447 4.526938 6.302808 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892293 40 H 6.938944 2.573578 2.603266 5.817683 4.983143 41 H 8.298889 5.180634 2.589078 4.749571 5.408199 42 H 5.648165 2.990745 5.848334 4.863892 2.123798 43 H 2.442509 6.799898 11.062932 6.058435 6.586802 44 H 7.925266 5.990196 6.566776 4.655630 3.121579 45 H 4.421378 8.664815 12.603437 6.928574 7.922150 46 H 4.892390 7.452199 10.082002 3.978138 6.234187 47 H 6.760357 10.823912 14.448643 8.405951 9.670301 48 H 7.097905 9.901168 12.328085 6.218779 8.363292 6 7 8 9 10 6 N 0.000000 7 N 5.203957 0.000000 8 N 7.028510 2.251491 0.000000 9 N 7.589586 10.927062 13.014408 0.000000 10 C 3.206155 2.955340 4.401933 10.344154 0.000000 11 C 2.479790 4.452508 5.824837 10.010164 1.553489 12 C 3.578283 2.420356 3.594053 10.432304 1.543457 13 C 4.636128 3.281046 4.147203 11.760328 1.526419 14 C 2.980708 5.377089 6.881294 10.012101 2.539390 15 C 1.295247 4.924602 6.456275 8.845376 2.526141 16 C 5.505319 4.074053 4.245512 12.877034 2.557949 17 C 5.434136 3.598496 4.517682 12.113566 2.540576 18 C 1.375802 6.064805 7.816800 6.845028 4.389794 19 C 6.826849 4.960210 4.705547 14.159875 3.846171 20 C 6.768928 4.565596 4.953581 13.457471 3.829728 21 C 6.083351 2.197314 1.321087 12.483883 3.520763 22 C 2.309349 6.452567 7.902800 7.752271 4.739252 23 C 7.345165 5.140503 5.021253 14.397329 4.310282 24 C 2.448499 6.838583 8.750994 5.378753 5.505862 25 C 6.509555 1.320303 1.352110 12.077401 4.057653 26 C 3.734542 7.966549 9.785666 4.820136 6.773424 27 C 2.820550 6.749161 8.844243 4.820511 5.594584 28 C 4.865296 8.865959 10.773597 3.501916 7.877827 29 C 4.202003 7.785705 9.923015 3.501749 6.886165 30 C 5.056047 8.788486 10.840442 2.586257 7.930803 31 C 6.448515 9.941909 12.019471 1.159565 9.250584 32 H 3.318610 4.916901 5.905591 10.905047 2.132824 33 H 3.018008 2.715248 4.196058 9.464829 2.150606 34 H 3.977845 3.295395 3.911182 11.034096 2.194111 35 H 2.727891 5.317449 7.084584 9.207602 2.809715 36 H 4.013343 5.451995 6.765713 10.959739 2.750784 37 H 3.219168 6.383884 7.831066 10.051008 3.485418 38 H 3.790120 2.022814 4.123743 9.716760 1.926986 39 H 5.191694 3.547343 4.890982 11.394907 2.708208 40 H 7.568736 5.763577 5.187616 15.010921 4.704396 41 H 7.498575 5.172828 5.592580 13.845860 4.699421 42 H 6.386847 3.221634 2.148615 13.041068 3.915773 43 H 3.348707 7.281850 8.626949 7.722482 5.747007 44 H 7.239607 2.096557 2.144263 12.325258 4.891235 45 H 4.094908 8.304114 9.957361 5.620079 7.044869 46 H 2.438929 6.065596 8.218471 5.636988 4.838880 47 H 5.828510 9.780640 11.619465 3.483766 8.844226 48 H 4.828559 7.985329 10.187769 3.483556 7.229827 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876371 3.848211 2.482215 0.000000 16 C 3.166332 3.065130 1.390048 3.838907 4.483979 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659982 4.400714 5.861058 4.259191 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793236 2.523257 3.432136 5.994418 5.376861 22 C 3.901949 4.473673 6.137169 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919832 5.544279 6.993920 5.289852 3.574053 25 C 5.581894 3.464024 3.998320 6.491615 6.157094 26 C 6.148100 6.641920 8.275843 6.581888 4.716048 27 C 5.193692 5.855520 7.017853 5.293062 4.109099 28 C 7.334743 7.787299 9.377830 7.640354 5.960095 29 C 6.552062 7.126037 8.283788 6.557418 5.490807 30 C 7.512326 8.003232 9.385707 7.633647 6.287951 31 C 8.884027 9.332751 10.683536 8.931516 7.696379 32 H 1.090418 2.802156 2.632061 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015118 35 H 2.153199 4.161219 3.517204 1.086993 2.720285 36 H 2.163796 4.222177 2.678752 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756161 3.736623 39 H 3.718253 3.897207 2.125164 3.560893 4.885709 40 H 5.153939 5.039863 3.415770 5.640873 6.466006 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944644 2.859099 3.758264 6.230443 5.516782 43 H 4.933408 5.329758 7.130529 5.814567 3.485205 44 H 6.436097 4.443669 4.779950 7.212142 7.011175 45 H 6.334654 6.773649 8.533653 6.910538 4.843371 46 H 4.539810 5.299957 6.186297 4.506454 3.702073 47 H 8.272115 8.666225 10.353246 8.623408 6.853539 48 H 7.012047 7.590579 8.540708 6.864713 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743587 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410757 4.182210 6.836635 4.138271 4.804059 22 C 6.631725 7.218613 1.368576 7.985685 8.492370 23 C 2.357780 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715246 1.466499 9.231320 9.083540 25 C 4.525751 4.135580 7.347431 5.119584 4.766199 26 C 9.090098 9.062553 2.502870 10.451019 10.430051 27 C 8.091885 7.500322 2.474429 9.379237 8.864551 28 C 10.282363 10.051920 3.768525 11.633220 11.429332 29 C 9.407746 8.663017 3.750569 10.676543 10.014240 30 C 10.429467 9.877694 4.258803 11.740390 11.245475 31 C 11.772343 11.092326 5.685474 13.067216 12.447935 32 H 2.762487 3.830827 4.305385 3.980708 4.797050 33 H 4.117811 4.453457 3.631032 5.440121 5.704010 34 H 2.948164 4.200766 4.651195 4.234478 5.202719 35 H 4.557804 3.782429 4.045012 5.573035 4.940563 36 H 3.381292 2.936642 5.318383 4.156240 3.786663 37 H 4.560105 4.568725 4.300795 5.513607 5.517177 38 H 3.949308 2.842514 4.895519 4.994761 4.151075 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637949 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353260 4.695436 7.065889 4.017485 5.210513 43 H 7.544072 8.250246 2.210291 8.889714 9.512424 44 H 5.393286 4.648541 8.085356 5.858485 5.160743 45 H 9.206280 9.448613 2.733142 10.574191 10.794253 46 H 7.338342 6.552763 2.660253 8.577063 7.901322 47 H 11.206774 11.074435 4.640916 12.568378 12.452178 48 H 9.750353 8.750786 4.615147 10.960724 10.063748 21 22 23 24 25 21 C 0.000000 22 C 6.794383 0.000000 23 C 4.761437 8.801036 0.000000 24 C 7.896411 2.531834 9.738134 0.000000 25 C 2.087146 7.657193 5.202291 8.122609 0.000000 26 C 8.912054 3.017880 11.033329 1.399100 9.211214 27 C 8.141520 3.764934 9.692193 1.398722 8.031974 28 C 9.995386 4.397608 12.129749 2.417550 10.092107 29 C 9.312516 4.943824 10.918377 2.418300 9.024085 30 C 10.181133 5.202204 12.082112 2.792497 10.010493 31 C 11.436405 6.605426 13.347028 4.219188 11.123814 32 H 4.767349 4.221320 4.829451 5.677519 5.908324 33 H 3.238323 3.780975 6.088320 4.662064 3.880037 34 H 2.642337 4.406322 5.187477 5.937529 4.126717 35 H 6.316091 4.846448 5.701640 4.826101 6.494155 36 H 5.972461 5.788611 4.296700 6.344171 6.424792 37 H 6.863819 4.692748 5.909589 5.329497 7.510076 38 H 3.744418 5.590420 5.040342 5.599563 3.221467 39 H 4.668058 7.182954 3.362986 7.318939 4.213301 40 H 4.589978 8.502926 2.156410 9.959659 5.817698 41 H 5.635144 9.353993 2.137023 9.740789 5.274011 42 H 1.077115 6.822373 4.895888 8.238496 3.143558 43 H 7.510348 1.076282 9.768395 2.937898 8.441034 44 H 3.128021 8.504406 5.727342 8.732617 1.077061 45 H 9.000548 2.719318 11.276715 2.156614 9.517935 46 H 7.565227 4.027254 8.792133 2.139464 7.353732 47 H 10.826349 5.055485 13.115516 3.397027 10.980792 48 H 9.686315 5.882192 11.069597 3.398077 9.185524 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492660 8.367447 33 H 5.702889 5.016068 6.812685 6.247276 7.051871 34 H 6.926202 6.456190 8.163876 7.768193 8.539987 35 H 6.178235 4.575597 7.103724 5.757283 6.927354 36 H 7.653995 6.268853 8.694863 7.498359 8.630574 37 H 6.517112 5.458911 7.590485 6.699534 7.673556 38 H 6.893225 5.304881 7.759299 6.383248 7.540511 39 H 8.694844 6.926432 9.576409 7.997102 9.269959 40 H 11.122614 10.213014 12.353202 11.537617 12.547791 41 H 11.112818 9.388758 12.037313 10.458724 11.743642 42 H 9.189171 8.637617 10.351380 9.863697 10.662779 43 H 2.908289 4.307747 4.241278 5.305488 5.281415 44 H 9.824027 8.502537 10.603590 9.386978 10.406297 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370136 3.318766 0.000000 34 H 9.909977 2.561309 1.772637 0.000000 35 H 8.162802 3.051400 4.246008 4.686547 0.000000 36 H 9.899758 2.502486 4.719848 4.512907 1.770738 37 H 8.970882 2.478188 4.894801 4.821658 1.768292 38 H 8.713367 4.021779 2.544920 3.482242 3.454398 39 H 10.416460 4.278500 4.487971 4.651809 3.448746 40 H 13.901056 4.516154 6.118426 4.701617 6.456063 41 H 12.881614 5.766062 6.551629 6.204165 5.486912 42 H 11.964030 4.685921 3.630337 2.540554 6.708126 43 H 6.614329 5.154683 4.596260 5.166214 5.904581 44 H 11.432363 6.842596 4.767221 5.174695 7.102936 45 H 4.570285 6.834524 5.858995 6.894120 6.664565 46 H 4.584599 5.546140 4.578382 5.999184 3.685731 47 H 2.667720 8.937571 7.673784 8.976749 8.131231 48 H 2.667347 8.015247 6.766822 8.330702 5.952915 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061707 4.609046 2.381088 0.000000 40 H 4.977728 6.181754 5.966492 4.938706 0.000000 41 H 4.436612 6.201639 4.705818 2.493312 4.286128 42 H 6.206943 6.988940 4.556933 5.337544 4.233842 43 H 6.830305 5.665774 6.565504 8.234413 9.341156 44 H 7.102114 8.264600 3.738349 4.569097 6.585327 45 H 7.989536 6.769636 7.381967 9.192502 11.158740 46 H 5.410877 4.803177 4.449730 5.924754 9.460690 47 H 9.690124 8.521477 8.766999 10.624903 13.251732 48 H 7.718267 7.075730 6.508741 7.981326 11.877488 41 42 43 44 45 41 H 0.000000 42 H 6.127821 0.000000 43 H 10.392871 7.468870 0.000000 44 H 5.468293 4.156282 9.291927 0.000000 45 H 11.550389 9.158389 2.244357 10.207858 0.000000 46 H 8.378430 8.120515 4.776499 7.796930 4.282069 47 H 13.082080 11.137518 4.688858 11.499860 2.448300 48 H 10.402224 10.322519 6.323703 9.440405 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900746 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066273426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668111337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000641 -0.000003093 -0.000002009 2 9 0.000000381 -0.000003345 -0.000000827 3 9 0.000000055 0.000000004 -0.000000556 4 8 -0.000000236 0.000001445 0.000000605 5 7 -0.000000573 -0.000001789 0.000003093 6 7 0.000000330 0.000000245 -0.000001408 7 7 -0.000001030 -0.000000366 0.000003931 8 7 -0.000000845 -0.000002173 0.000004961 9 7 -0.000000464 0.000004822 0.000000399 10 6 -0.000000040 -0.000000323 0.000000067 11 6 0.000000428 -0.000000637 -0.000001891 12 6 -0.000000111 -0.000001761 0.000001406 13 6 0.000000001 -0.000000233 -0.000000110 14 6 0.000000574 0.000001005 -0.000003063 15 6 0.000000472 -0.000001178 -0.000001732 16 6 0.000000330 -0.000001695 -0.000000610 17 6 -0.000000092 0.000001393 0.000000210 18 6 0.000000287 -0.000000638 -0.000001238 19 6 0.000000209 -0.000001704 -0.000000718 20 6 -0.000000085 0.000001505 -0.000000003 21 6 -0.000000445 -0.000002989 0.000003620 22 6 0.000000571 -0.000002610 -0.000001672 23 6 0.000000142 -0.000000064 -0.000000316 24 6 0.000000128 0.000000498 -0.000000989 25 6 -0.000001133 -0.000000275 0.000005209 26 6 0.000000323 -0.000000192 -0.000001043 27 6 -0.000000022 0.000002355 -0.000000586 28 6 0.000000069 0.000000918 -0.000000778 29 6 -0.000000090 0.000003469 -0.000000190 30 6 -0.000000168 0.000002733 -0.000000215 31 6 -0.000000225 0.000003884 0.000000049 32 1 0.000000631 -0.000001811 -0.000002353 33 1 -0.000000235 -0.000001628 0.000001651 34 1 0.000000038 -0.000003173 0.000000780 35 1 0.000000419 0.000002216 -0.000002604 36 1 0.000000597 0.000001327 -0.000003193 37 1 0.000000921 0.000000713 -0.000004429 38 1 -0.000000491 0.000001422 0.000001873 39 1 -0.000000270 0.000002599 0.000000465 40 1 0.000000431 -0.000002917 -0.000001001 41 1 -0.000000250 0.000002760 0.000000238 42 1 -0.000000407 -0.000004219 0.000003052 43 1 0.000000569 -0.000003424 -0.000001735 44 1 -0.000001384 0.000000443 0.000006204 45 1 0.000000390 -0.000001626 -0.000001331 46 1 -0.000000113 0.000002874 -0.000000566 47 1 0.000000118 0.000000352 -0.000000735 48 1 -0.000000347 0.000004882 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000037 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 1.91D-11 DEPred=-2.67D-11 R=-7.14D-01 Trust test=-7.14D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.28419494D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02674 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97095 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16933 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83165 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04741 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27492 0.00000 0.00000 0.00001 0.00001 -2.27491 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18638 0.00000 0.00000 0.00001 0.00001 -0.18637 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07003 0.00000 0.00000 0.00004 0.00004 -3.06999 D90 0.07126 0.00000 0.00000 0.00004 0.00004 0.07130 D91 0.07356 0.00000 0.00000 0.00004 0.00004 0.07360 D92 -3.06833 0.00000 0.00000 0.00004 0.00004 -3.06829 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.491765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564439 2.599785 2 9 0 -3.557544 -0.955180 1.729974 3 9 0 -6.923254 -0.957184 -1.512639 4 8 0 -0.782793 0.323001 -1.210291 5 7 0 -2.190467 1.985945 0.815523 6 7 0 1.565186 -1.041343 0.233714 7 7 0 -1.982632 2.729243 -0.292342 8 7 0 -3.806279 3.454646 0.810977 9 7 0 8.666989 0.761069 -1.745553 10 6 0 -1.503975 -0.181576 -0.113332 11 6 0 -0.863021 -1.542986 0.272759 12 6 0 -1.380913 0.814008 1.059668 13 6 0 -2.968597 -0.394088 -0.487067 14 6 0 -0.774506 -2.470727 -0.935624 15 6 0 0.493435 -1.360968 0.887054 16 6 0 -3.929607 -0.773098 0.443011 17 6 0 -3.407206 -0.213359 -1.795957 18 6 0 2.658347 -0.932586 1.061965 19 6 0 -5.260548 -0.969029 0.133878 20 6 0 -4.733949 -0.399464 -2.159452 21 6 0 -3.286263 2.421638 1.449529 22 6 0 2.399022 -1.179769 2.382818 23 6 0 -5.637144 -0.774505 -1.182855 24 6 0 3.955748 -0.572924 0.480575 25 6 0 -2.976672 3.597025 -0.247174 26 6 0 5.120969 -0.528767 1.253743 27 6 0 4.036965 -0.265388 -0.881500 28 6 0 6.333028 -0.185343 0.687622 29 6 0 5.244325 0.078657 -1.459318 30 6 0 6.401064 0.120860 -0.675768 31 6 0 7.651076 0.474218 -1.265733 32 1 0 -1.516356 -1.984669 1.025807 33 1 0 -0.338581 1.115785 1.145167 34 1 0 -1.705196 0.377049 1.998912 35 1 0 -0.101487 -2.047704 -1.677008 36 1 0 -1.756173 -2.607100 -1.386143 37 1 0 -0.393839 -3.444399 -0.632676 38 1 0 -1.026778 1.259124 -1.300741 39 1 0 -2.679450 0.074498 -2.539661 40 1 0 -5.971761 -1.258696 0.891680 41 1 0 -5.066918 -0.258388 -3.176678 42 1 0 -3.653699 1.968005 2.354727 43 1 0 3.073734 -1.158493 3.221087 44 1 0 -3.098675 4.356351 -1.001229 45 1 0 5.086055 -0.768947 2.306762 46 1 0 3.137204 -0.299618 -1.477127 47 1 0 7.227855 -0.154896 1.291967 48 1 0 5.298169 0.315328 -2.512057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433324 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518682 4.240063 6.279773 0.000000 5 N 4.941237 3.369767 6.040001 2.975038 0.000000 6 N 2.557699 5.337469 8.666628 3.075645 4.858797 7 N 5.852300 4.488327 6.283996 2.841169 1.350205 8 N 7.008620 4.511429 5.880388 4.799395 2.183564 9 N 9.328493 12.824352 15.686374 9.475062 11.222468 10 C 3.786673 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119206 6.344859 2.384907 3.809208 12 C 3.543409 2.883931 6.361716 2.398238 1.445137 13 C 4.970098 2.361557 4.124099 2.411432 2.822549 14 C 3.954058 4.140965 6.358527 2.807209 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290719 16 C 5.210166 1.351983 3.580555 3.719849 3.282634 17 C 6.197014 3.606257 3.605016 2.741939 3.624530 18 C 2.533473 6.251724 9.921506 4.310580 5.664765 19 C 6.520916 2.334081 2.340032 4.850404 4.315310 20 C 7.351538 4.101266 2.349995 4.127286 4.583661 21 C 5.785911 3.399286 5.780881 4.212633 1.338865 22 C 1.710317 5.996443 10.105888 5.029185 5.791508 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626052 11.066763 5.110331 6.666030 25 C 6.972048 4.996909 6.157738 4.057084 2.083992 26 C 4.692398 8.702024 12.365263 6.453789 7.744218 27 C 4.963130 8.060531 11.000151 4.866659 6.835883 28 C 6.063434 9.975097 13.459789 7.382100 8.796637 29 C 6.277311 9.418774 12.211708 6.037208 8.005548 30 C 6.748423 10.301423 13.394028 7.206552 8.917225 31 C 8.171207 11.689764 14.646534 8.435407 10.172164 32 H 2.788452 2.392100 6.060856 3.295996 4.032917 33 H 3.236877 3.872029 7.397233 2.524681 2.072517 34 H 3.184692 2.297467 6.429565 3.339570 2.055344 35 H 4.386792 4.974482 6.910337 2.510428 5.181397 36 H 4.820703 3.960298 5.425583 3.092552 5.111947 37 H 3.909463 4.667693 7.042290 3.831217 5.900321 38 H 5.131459 4.526936 6.302805 0.971615 2.522106 39 H 6.390507 4.478958 4.486537 2.329439 3.892299 40 H 6.938944 2.573578 2.603267 5.817682 4.983139 41 H 8.298889 5.180633 2.589078 4.749570 5.408204 42 H 5.648169 2.990748 5.848354 4.863897 2.123798 43 H 2.442510 6.799897 11.062932 6.058443 6.586808 44 H 7.925279 5.990191 6.566780 4.655634 3.121579 45 H 4.421379 8.664824 12.603443 6.928593 7.922184 46 H 4.892387 7.452174 10.081987 3.978094 6.234110 47 H 6.760359 10.823915 14.448646 8.405960 9.670315 48 H 7.097903 9.901145 12.328070 6.218743 8.363219 6 7 8 9 10 6 N 0.000000 7 N 5.203947 0.000000 8 N 7.028498 2.251491 0.000000 9 N 7.589585 10.927029 13.014362 0.000000 10 C 3.206149 2.955338 4.401938 10.344141 0.000000 11 C 2.479790 4.452506 5.824841 10.010162 1.553489 12 C 3.578271 2.420356 3.594054 10.432277 1.543457 13 C 4.636124 3.281042 4.147214 11.760316 1.526419 14 C 2.980713 5.377087 6.881301 10.012109 2.539391 15 C 1.295247 4.924602 6.456274 8.845375 2.526140 16 C 5.505317 4.074045 4.245518 12.877023 2.557949 17 C 5.434133 3.598496 4.517701 12.113556 2.540576 18 C 1.375802 6.064803 7.816790 6.845028 4.389792 19 C 6.826847 4.960202 4.705556 14.159866 3.846171 20 C 6.768926 4.565594 4.953603 13.457462 3.829727 21 C 6.083338 2.197314 1.321087 12.483840 3.520768 22 C 2.309349 6.452577 7.902800 7.752271 4.739256 23 C 7.345163 5.140498 5.021270 14.397320 4.310281 24 C 2.448498 6.838572 8.750974 5.378752 5.505856 25 C 6.509546 1.320303 1.352110 12.077360 4.057656 26 C 3.734540 7.966565 9.785673 4.820136 6.773428 27 C 2.820550 6.749108 8.844185 4.820511 5.594562 28 C 4.865294 8.865966 10.773592 3.501916 7.877828 29 C 4.202003 7.785650 9.922952 3.501749 6.886143 30 C 5.056045 8.788461 10.840406 2.586257 7.930792 31 C 6.448513 9.941879 12.019428 1.159565 9.250571 32 H 3.318611 4.916899 5.905595 10.905046 2.132823 33 H 3.017992 2.715250 4.196056 9.464797 2.150606 34 H 3.977833 3.295395 3.911182 11.034070 2.194111 35 H 2.727897 5.317446 7.084590 9.207610 2.809714 36 H 4.013347 5.451994 6.765725 10.959746 2.750785 37 H 3.219175 6.383882 7.831073 10.051023 3.485418 38 H 3.790116 2.022814 4.123748 9.716740 1.926986 39 H 5.191690 3.547346 4.891003 11.394897 2.708207 40 H 7.568734 5.763567 5.187621 15.010911 4.704396 41 H 7.498573 5.172828 5.592604 13.845852 4.699421 42 H 6.386833 3.221634 2.148615 13.041026 3.915779 43 H 3.348707 7.281862 8.626950 7.722482 5.747012 44 H 7.239598 2.096557 2.144263 12.325215 4.891238 45 H 4.094905 8.304157 9.957396 5.620080 7.044882 46 H 2.438929 6.065512 8.218387 5.636988 4.838845 47 H 5.828508 9.780663 11.619478 3.483766 8.844232 48 H 4.828559 7.985248 10.187681 3.483555 7.229797 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838912 4.483979 17 C 3.538414 3.649102 1.392205 3.573093 4.871402 18 C 3.659982 4.400706 5.861056 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850104 5.816288 20 C 4.712470 4.803967 2.431742 4.633041 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376858 22 C 3.901949 4.473676 6.137171 4.769687 2.429282 23 C 5.049913 5.066339 2.783879 5.155923 6.497111 24 C 4.919831 5.544265 6.993916 5.289856 3.574053 25 C 5.581897 3.464025 3.998325 6.491619 6.157094 26 C 6.148098 6.641926 8.275847 6.581882 4.716047 27 C 5.193691 5.855478 7.017837 5.293080 4.109098 28 C 7.334741 7.787297 9.377830 7.640350 5.960094 29 C 6.552061 7.125995 8.283770 6.557434 5.490806 30 C 7.512325 8.003209 9.385698 7.633653 6.287950 31 C 8.884026 9.332725 10.683526 8.931523 7.696378 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625486 34 H 2.715769 1.085482 2.893255 4.193747 3.015113 35 H 2.153199 4.161217 3.517205 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718249 3.897210 2.125164 3.560887 4.885707 40 H 5.153941 5.039862 3.415770 5.640879 6.466006 41 H 5.587626 5.716931 3.413998 5.323680 6.974749 42 H 4.944647 2.859099 3.758276 6.230450 5.516779 43 H 4.933408 5.329762 7.130532 5.814564 3.485205 44 H 6.436099 4.443670 4.779953 7.212147 7.011177 45 H 6.334652 6.773674 8.533664 6.910522 4.843370 46 H 4.539809 5.299893 6.186271 4.506485 3.702071 47 H 8.272113 8.666234 10.353251 8.623399 6.853538 48 H 7.012046 7.590523 8.540684 6.864738 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410763 4.182226 6.836623 4.138280 4.804077 22 C 6.631726 7.218615 1.368576 7.985685 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715243 1.466499 9.231317 9.083538 25 C 4.525750 4.135592 7.347426 5.119584 4.766210 26 C 9.090100 9.062557 2.502870 10.451021 10.430054 27 C 8.091870 7.500308 2.474429 9.379224 8.864539 28 C 10.282362 10.051921 3.768525 11.633220 11.429333 29 C 9.407730 8.663002 3.750568 10.676530 10.014227 30 C 10.429458 9.877687 4.258802 11.740383 11.245469 31 C 11.772333 11.092317 5.685474 13.067207 12.447927 32 H 2.762487 3.830823 4.305385 3.980708 4.797046 33 H 4.117811 4.453458 3.631023 5.440120 5.704011 34 H 2.948164 4.200768 4.651185 4.234478 5.202721 35 H 4.557808 3.782427 4.045016 5.573039 4.940562 36 H 3.381299 2.936640 5.318385 4.156247 3.786662 37 H 4.560111 4.568723 4.300797 5.513613 5.517176 38 H 3.949305 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353271 4.695454 7.065875 4.017499 5.210534 43 H 7.544072 8.250248 2.210291 8.889714 9.512426 44 H 5.393284 4.648551 8.085353 5.858484 5.160753 45 H 9.206289 9.448623 2.733142 10.574198 10.794261 46 H 7.338319 6.552739 2.660253 8.577044 7.901302 47 H 11.206777 11.074440 4.640916 12.568381 12.452183 48 H 9.750331 8.750764 4.615147 10.960705 10.063729 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761451 8.801036 0.000000 24 C 7.896391 2.531834 9.738131 0.000000 25 C 2.087147 7.657199 5.202297 8.122594 0.000000 26 C 8.912058 3.017882 11.033331 1.399100 9.211227 27 C 8.141466 3.764933 9.692182 1.398722 8.031917 28 C 9.995380 4.397610 12.129749 2.417550 10.092109 29 C 9.312459 4.943824 10.918365 2.418300 9.024023 30 C 10.181099 5.202204 12.082105 2.792497 10.010462 31 C 11.436366 6.605427 13.347021 4.219188 11.123776 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780981 6.088321 4.662047 3.880037 34 H 2.642336 4.406322 5.187479 5.937514 4.126717 35 H 6.316095 4.846447 5.701642 4.826106 6.494158 36 H 5.972471 5.788609 4.296704 6.344174 6.424799 37 H 6.863825 4.692742 5.909592 5.329503 7.510080 38 H 3.744422 5.590431 5.040339 5.599558 3.221471 39 H 4.668074 7.182957 3.362987 7.318936 4.213316 40 H 4.589984 8.502925 2.156410 9.959654 5.817695 41 H 5.635163 9.353995 2.137022 9.740787 5.274025 42 H 1.077115 6.822368 4.895907 8.238474 3.143558 43 H 7.510348 1.076282 9.768395 2.937898 8.441042 44 H 3.128021 8.504415 5.727346 8.732604 1.077061 45 H 9.000578 2.719321 11.276722 2.156613 9.517976 46 H 7.565149 4.027251 8.792115 2.139464 7.353645 47 H 10.826358 5.055487 13.115520 3.397027 10.980812 48 H 9.686237 5.882190 11.069579 3.398077 9.185436 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798948 6.118261 8.060073 7.492662 8.367446 33 H 5.702897 5.016016 6.812683 6.247225 7.051844 34 H 6.926204 6.456152 8.163872 7.768155 8.539964 35 H 6.178230 4.575616 7.103721 5.757301 6.927361 36 H 7.653990 6.268869 8.694859 7.498375 8.630580 37 H 6.517100 5.458942 7.590479 6.699564 7.673567 38 H 6.893239 5.304846 7.759306 6.383211 7.540496 39 H 8.694849 6.926417 9.576411 7.997086 9.269951 40 H 11.122614 10.213002 12.353200 11.537604 12.547783 41 H 11.112821 9.388747 12.037314 10.458713 11.743637 42 H 9.189170 8.637564 10.351370 9.863641 10.662744 43 H 2.908293 4.307745 4.241280 5.305487 5.281415 44 H 9.824044 8.502480 10.603595 9.386915 10.406265 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370106 3.318767 0.000000 34 H 9.909953 2.561310 1.772638 0.000000 35 H 8.162810 3.051400 4.246004 4.686545 0.000000 36 H 9.899765 2.502486 4.719848 4.512908 1.770738 37 H 8.970896 2.478190 4.894799 4.821657 1.768292 38 H 8.713349 4.021779 2.544922 3.482243 3.454396 39 H 10.416450 4.278495 4.487973 4.651811 3.448740 40 H 13.901047 4.516155 6.118425 4.701617 6.456068 41 H 12.881607 5.766058 6.551631 6.204167 5.486909 42 H 11.963990 4.685925 3.630333 2.540553 6.708131 43 H 6.614329 5.154683 4.596268 5.166215 5.904580 44 H 11.432326 6.842598 4.767222 5.174695 7.102939 45 H 4.570285 6.834520 5.859027 6.894140 6.664551 46 H 4.584599 5.546143 4.578305 5.999130 3.685766 47 H 2.667719 8.937569 7.673796 8.976755 8.131223 48 H 2.667346 8.015249 6.766755 8.330652 5.952941 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061701 4.609040 2.381089 0.000000 40 H 4.977736 6.181762 5.966488 4.938706 0.000000 41 H 4.436609 6.201636 4.705817 2.493313 4.286128 42 H 6.206956 6.988948 4.556937 5.337561 4.233853 43 H 6.830303 5.665767 6.565516 8.234416 9.341154 44 H 7.102120 8.264604 3.738353 4.569112 6.585323 45 H 7.989521 6.769607 7.381997 9.192513 11.158746 46 H 5.410904 4.803229 4.449667 5.924728 9.460672 47 H 9.690115 8.521461 8.767015 10.624909 13.251734 48 H 7.718291 7.075774 6.508686 7.981302 11.877470 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392873 7.468864 0.000000 44 H 5.468306 4.156283 9.291937 0.000000 45 H 11.550397 9.158412 2.244364 10.207904 0.000000 46 H 8.378412 8.120443 4.776495 7.796840 4.282069 47 H 13.082085 11.137522 4.688862 11.499883 2.448300 48 H 10.402207 10.322445 6.323701 9.440311 4.943850 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900738 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4069515295 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3671353298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 472. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2790 2597. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000699 -0.000003325 -0.000002023 2 9 0.000000412 -0.000003332 -0.000000847 3 9 0.000000126 0.000000010 -0.000000515 4 8 -0.000000229 0.000001339 0.000000643 5 7 -0.000000613 -0.000001658 0.000002954 6 7 0.000000270 0.000000068 -0.000001443 7 7 -0.000000684 -0.000000106 0.000003957 8 7 -0.000001051 -0.000002242 0.000005225 9 7 -0.000000392 0.000004812 0.000000365 10 6 0.000000024 -0.000000269 0.000000023 11 6 0.000000437 -0.000000630 -0.000001865 12 6 -0.000000198 -0.000001848 0.000001312 13 6 0.000000041 -0.000000218 -0.000000130 14 6 0.000000617 0.000001035 -0.000003108 15 6 0.000000412 -0.000000976 -0.000001697 16 6 0.000000211 -0.000001740 -0.000000523 17 6 -0.000000125 0.000001408 0.000000150 18 6 0.000000360 -0.000000656 -0.000001370 19 6 0.000000312 -0.000001709 -0.000000660 20 6 -0.000000105 0.000001510 0.000000019 21 6 -0.000000637 -0.000002855 0.000003650 22 6 0.000000480 -0.000002435 -0.000001604 23 6 0.000000058 -0.000000065 -0.000000420 24 6 0.000000256 0.000000512 -0.000000997 25 6 -0.000001039 -0.000000677 0.000005128 26 6 0.000000162 -0.000000198 -0.000001006 27 6 -0.000000038 0.000002311 -0.000000577 28 6 0.000000083 0.000000900 -0.000000581 29 6 -0.000000257 0.000003436 -0.000000285 30 6 -0.000000127 0.000002749 -0.000000330 31 6 -0.000000230 0.000003923 0.000000058 32 1 0.000000643 -0.000001812 -0.000002383 33 1 -0.000000252 -0.000001634 0.000001647 34 1 0.000000050 -0.000003146 0.000000772 35 1 0.000000403 0.000002185 -0.000002572 36 1 0.000000609 0.000001338 -0.000003177 37 1 0.000000906 0.000000728 -0.000004418 38 1 -0.000000516 0.000001446 0.000001909 39 1 -0.000000283 0.000002609 0.000000470 40 1 0.000000407 -0.000002925 -0.000001018 41 1 -0.000000235 0.000002766 0.000000236 42 1 -0.000000365 -0.000004172 0.000003056 43 1 0.000000597 -0.000003407 -0.000001682 44 1 -0.000001379 0.000000446 0.000006202 45 1 0.000000408 -0.000001588 -0.000001370 46 1 -0.000000050 0.000002859 -0.000000540 47 1 0.000000156 0.000000376 -0.000000708 48 1 -0.000000334 0.000004859 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000031 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 5.91D-12 DEPred=-9.49D-12 R=-6.23D-01 Trust test=-6.23D-01 RLast= 8.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.18335752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97095 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83165 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27491 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18637 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00001 -0.00001 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06999 -0.00000 0.00000 -0.00005 -0.00005 -3.07004 D90 0.07130 -0.00000 0.00000 -0.00005 -0.00005 0.07125 D91 0.07360 -0.00000 0.00000 -0.00005 -0.00005 0.07354 D92 -3.06829 -0.00000 0.00000 -0.00005 -0.00005 -3.06835 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.433728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564424 2.599779 2 9 0 -3.557543 -0.955204 1.729966 3 9 0 -6.923252 -0.957186 -1.512649 4 8 0 -0.782796 0.323023 -1.210281 5 7 0 -2.190481 1.985943 0.815545 6 7 0 1.565190 -1.041340 0.233707 7 7 0 -1.982643 2.729254 -0.292311 8 7 0 -3.806308 3.454628 0.810998 9 7 0 8.667009 0.761022 -1.745558 10 6 0 -1.503978 -0.181567 -0.113328 11 6 0 -0.863018 -1.542978 0.272751 12 6 0 -1.380922 0.814007 1.059681 13 6 0 -2.968598 -0.394082 -0.487067 14 6 0 -0.774500 -2.470708 -0.935640 15 6 0 0.493438 -1.360960 0.887046 16 6 0 -3.929607 -0.773109 0.443005 17 6 0 -3.407207 -0.213337 -1.795955 18 6 0 2.658351 -0.932578 1.061959 19 6 0 -5.260546 -0.969043 0.133869 20 6 0 -4.733949 -0.399444 -2.159453 21 6 0 -3.286287 2.421619 1.449544 22 6 0 2.399023 -1.179752 2.382813 23 6 0 -5.637142 -0.774504 -1.182862 24 6 0 3.955754 -0.572924 0.480569 25 6 0 -2.976692 3.597026 -0.247144 26 6 0 5.120963 -0.528705 1.253753 27 6 0 4.036987 -0.265459 -0.881521 28 6 0 6.333025 -0.185294 0.687633 29 6 0 5.244351 0.078573 -1.459339 30 6 0 6.401078 0.120837 -0.675773 31 6 0 7.651093 0.474182 -1.265738 32 1 0 -1.516351 -1.984670 1.025796 33 1 0 -0.338593 1.115788 1.145185 34 1 0 -1.705205 0.377039 1.998920 35 1 0 -0.101482 -2.047677 -1.677021 36 1 0 -1.756167 -2.607080 -1.386160 37 1 0 -0.393830 -3.444382 -0.632700 38 1 0 -1.026782 1.259146 -1.300722 39 1 0 -2.679453 0.074533 -2.539654 40 1 0 -5.971758 -1.258724 0.891667 41 1 0 -5.066919 -0.258357 -3.176678 42 1 0 -3.653727 1.967974 2.354735 43 1 0 3.073734 -1.158477 3.221082 44 1 0 -3.098696 4.356358 -1.001192 45 1 0 5.086036 -0.768824 2.306786 46 1 0 3.137237 -0.299736 -1.477161 47 1 0 7.227842 -0.154797 1.291990 48 1 0 5.298208 0.315187 -2.512090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433319 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518672 4.240064 6.279773 0.000000 5 N 4.941223 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337473 8.666631 3.075651 4.858811 7 N 5.852283 4.488335 6.284002 2.841170 1.350205 8 N 7.008608 4.511431 5.880372 4.799390 2.183564 9 N 9.328493 12.824367 15.686386 9.475082 11.222512 10 C 3.786666 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119202 6.344859 2.384906 3.809208 12 C 3.543395 2.883933 6.361715 2.398238 1.445137 13 C 4.970093 2.361557 4.124099 2.411432 2.822548 14 C 3.954064 4.140959 6.358525 2.807210 4.993334 15 C 1.743272 4.157595 7.805693 2.977138 4.290722 16 C 5.210162 1.351983 3.580555 3.719849 3.282637 17 C 6.197010 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251727 9.921508 4.310580 5.664773 19 C 6.520914 2.334081 2.340032 4.850404 4.315312 20 C 7.351536 4.101266 2.349995 4.127287 4.583657 21 C 5.785901 3.399287 5.780867 4.212629 1.338865 22 C 1.710317 5.996442 10.105887 5.029177 5.791503 23 C 7.462299 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626058 11.066767 5.110337 6.666049 25 C 6.972033 4.996914 6.157734 4.057081 2.083992 26 C 4.692396 8.702020 12.365261 6.453780 7.744204 27 C 4.963132 8.060552 11.000165 4.866693 6.835950 28 C 6.063433 9.975097 13.459789 7.382098 8.796635 29 C 6.277312 9.418796 12.211724 6.037242 8.005616 30 C 6.748423 10.301436 13.394038 7.206568 8.917261 31 C 8.171208 11.689778 14.646546 8.435426 10.172204 32 H 2.788453 2.392096 6.060858 3.295995 4.032917 33 H 3.236859 3.872031 7.397232 2.524681 2.072516 34 H 3.184681 2.297469 6.429563 3.339570 2.055345 35 H 4.386796 4.974477 6.910335 2.510429 5.181399 36 H 4.820709 3.960289 5.425580 3.092553 5.111945 37 H 3.909475 4.667684 7.042287 3.831218 5.900321 38 H 5.131445 4.526938 6.302808 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329439 3.892292 40 H 6.938942 2.573578 2.603267 5.817683 4.983143 41 H 8.298888 5.180634 2.589078 4.749571 5.408198 42 H 5.648161 2.990746 5.848334 4.863892 2.123798 43 H 2.442509 6.799896 11.062931 6.058436 6.586801 44 H 7.925263 5.990197 6.566777 4.655631 3.121579 45 H 4.421377 8.664810 12.603434 6.928570 7.922137 46 H 4.892391 7.452206 10.082010 3.978154 6.234212 47 H 6.760357 10.823909 14.448642 8.405949 9.670293 48 H 7.097906 9.901175 12.328093 6.218792 8.363315 6 7 8 9 10 6 N 0.000000 7 N 5.203959 0.000000 8 N 7.028512 2.251491 0.000000 9 N 7.589587 10.927074 13.014420 0.000000 10 C 3.206156 2.955340 4.401933 10.344159 0.000000 11 C 2.479790 4.452508 5.824838 10.010165 1.553489 12 C 3.578285 2.420356 3.594053 10.432310 1.543457 13 C 4.636129 3.281046 4.147204 11.760332 1.526419 14 C 2.980707 5.377089 6.881294 10.012100 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245513 12.877038 2.557949 17 C 5.434138 3.598496 4.517682 12.113572 2.540576 18 C 1.375802 6.064807 7.816801 6.845028 4.389795 19 C 6.826850 4.960210 4.705548 14.159879 3.846171 20 C 6.768929 4.565595 4.953582 13.457476 3.829727 21 C 6.083353 2.197314 1.321087 12.483892 3.520763 22 C 2.309349 6.452566 7.902798 7.752271 4.739252 23 C 7.345166 5.140503 5.021254 14.397334 4.310281 24 C 2.448499 6.838587 8.750997 5.378753 5.505864 25 C 6.509558 1.320303 1.352110 12.077414 4.057654 26 C 3.734542 7.966544 9.785660 4.820136 6.773423 27 C 2.820550 6.749179 8.844260 4.820511 5.594591 28 C 4.865296 8.865958 10.773593 3.501916 7.877827 29 C 4.202004 7.785724 9.923034 3.501749 6.886172 30 C 5.056047 8.788495 10.840451 2.586257 7.930807 31 C 6.448515 9.941920 12.019481 1.159565 9.250588 32 H 3.318610 4.916901 5.905591 10.905047 2.132824 33 H 3.018010 2.715248 4.196058 9.464836 2.150607 34 H 3.977847 3.295395 3.911182 11.034101 2.194111 35 H 2.727892 5.317448 7.084584 9.207602 2.809715 36 H 4.013343 5.451995 6.765714 10.959739 2.750784 37 H 3.219166 6.383883 7.831067 10.051004 3.485418 38 H 3.790123 2.022814 4.123744 9.716769 1.926986 39 H 5.191696 3.547342 4.890983 11.394914 2.708208 40 H 7.568736 5.763577 5.187617 15.010924 4.704396 41 H 7.498577 5.172828 5.592580 13.845866 4.699421 42 H 6.386848 3.221634 2.148615 13.041076 3.915773 43 H 3.348707 7.281849 8.626947 7.722482 5.747007 44 H 7.239610 2.096557 2.144263 12.325272 4.891235 45 H 4.094909 8.304100 9.957345 5.620079 7.044864 46 H 2.438929 6.065625 8.218499 5.636988 4.838892 47 H 5.828511 9.780633 11.619456 3.483766 8.844224 48 H 4.828559 7.985356 10.187797 3.483556 7.229838 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876371 3.848211 2.482215 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483978 17 C 3.538416 3.649099 1.392205 3.573095 4.871403 18 C 3.659983 4.400715 5.861059 4.259191 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793236 2.523257 3.432137 5.994418 5.376861 22 C 3.901948 4.473672 6.137168 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919832 5.544281 6.993922 5.289852 3.574053 25 C 5.581895 3.464024 3.998321 6.491615 6.157094 26 C 6.148100 6.641916 8.275842 6.581892 4.716048 27 C 5.193693 5.855532 7.017860 5.293057 4.109099 28 C 7.334743 7.787297 9.377830 7.640356 5.960095 29 C 6.552062 7.126049 8.283794 6.557413 5.490807 30 C 7.512327 8.003237 9.385711 7.633646 6.287952 31 C 8.884028 9.332757 10.683541 8.931515 7.696379 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015118 35 H 2.153199 4.161219 3.517204 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756161 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885709 40 H 5.153939 5.039863 3.415770 5.640873 6.466006 41 H 5.587629 5.716928 3.413998 5.323683 6.974751 42 H 4.944644 2.859099 3.758264 6.230443 5.516782 43 H 4.933408 5.329757 7.130529 5.814568 3.485205 44 H 6.436097 4.443669 4.779951 7.212143 7.011176 45 H 6.334655 6.773638 8.533649 6.910544 4.843372 46 H 4.539810 5.299976 6.186307 4.506445 3.702073 47 H 8.272116 8.666219 10.353244 8.623413 6.853539 48 H 7.012048 7.590596 8.540717 6.864706 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743588 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410758 4.182210 6.836636 4.138272 4.804060 22 C 6.631724 7.218612 1.368576 7.985684 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715248 1.466499 9.231322 9.083542 25 C 4.525752 4.135581 7.347432 5.119585 4.766199 26 C 9.090096 9.062553 2.502870 10.451018 10.430051 27 C 8.091891 7.500329 2.474429 9.379242 8.864557 28 C 10.282362 10.051921 3.768526 11.633220 11.429334 29 C 9.407751 8.663024 3.750569 10.676549 10.014247 30 C 10.429470 9.877699 4.258803 11.740393 11.245480 31 C 11.772346 11.092331 5.685475 13.067220 12.447940 32 H 2.762486 3.830827 4.305384 3.980707 4.797050 33 H 4.117811 4.453457 3.631033 5.440121 5.704009 34 H 2.948164 4.200766 4.651195 4.234478 5.202719 35 H 4.557804 3.782429 4.045013 5.573035 4.940563 36 H 3.381292 2.936642 5.318384 4.156240 3.786664 37 H 4.560105 4.568725 4.300794 5.513607 5.517178 38 H 3.949308 2.842514 4.895521 4.994761 4.151075 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353261 4.695436 7.065890 4.017485 5.210513 43 H 7.544070 8.250245 2.210291 8.889713 9.512424 44 H 5.393287 4.648542 8.085358 5.858486 5.160744 45 H 9.206276 9.448610 2.733142 10.574187 10.794250 46 H 7.338351 6.552773 2.660254 8.577071 7.901331 47 H 11.206772 11.074434 4.640916 12.568376 12.452178 48 H 9.750361 8.750797 4.615148 10.960732 10.063758 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761438 8.801035 0.000000 24 C 7.896414 2.531834 9.738136 0.000000 25 C 2.087146 7.657192 5.202292 8.122613 0.000000 26 C 8.912048 3.017879 11.033328 1.399100 9.211208 27 C 8.141536 3.764935 9.692199 1.398722 8.031993 28 C 9.995382 4.397608 12.129749 2.417551 10.092104 29 C 9.312532 4.943825 10.918383 2.418300 9.024105 30 C 10.181140 5.202204 12.082116 2.792497 10.010503 31 C 11.436414 6.605427 13.347033 4.219188 11.123825 32 H 4.767350 4.221319 4.829451 5.677519 5.908324 33 H 3.238323 3.780974 6.088320 4.662068 3.880037 34 H 2.642337 4.406321 5.187477 5.937531 4.126717 35 H 6.316091 4.846449 5.701640 4.826101 6.494155 36 H 5.972462 5.788611 4.296700 6.344171 6.424793 37 H 6.863820 4.692749 5.909590 5.329495 7.510076 38 H 3.744419 5.590420 5.040342 5.599566 3.221468 39 H 4.668058 7.182954 3.362987 7.318942 4.213301 40 H 4.589979 8.502925 2.156410 9.959659 5.817699 41 H 5.635144 9.353993 2.137023 9.740792 5.274011 42 H 1.077115 6.822371 4.895888 8.238498 3.143558 43 H 7.510346 1.076282 9.768394 2.937898 8.441033 44 H 3.128021 8.504406 5.727343 8.732622 1.077061 45 H 9.000533 2.719317 11.276712 2.156614 9.517919 46 H 7.565252 4.027255 8.792141 2.139464 7.353762 47 H 10.826341 5.055484 13.115515 3.397027 10.980783 48 H 9.686339 5.882192 11.069605 3.398077 9.185554 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060075 7.492660 8.367447 33 H 5.702884 5.016082 6.812683 6.247289 7.051877 34 H 6.926198 6.456200 8.163874 7.768203 8.539991 35 H 6.178239 4.575592 7.103727 5.757279 6.927354 36 H 7.653998 6.268850 8.694865 7.498356 8.630574 37 H 6.517117 5.458901 7.590488 6.699525 7.673552 38 H 6.893223 5.304895 7.759299 6.383262 7.540518 39 H 8.694845 6.926440 9.576411 7.997110 9.269964 40 H 11.122612 10.213019 12.353201 11.537621 12.547794 41 H 11.112818 9.388764 12.037315 10.458732 11.743647 42 H 9.189165 8.637630 10.351377 9.863711 10.662785 43 H 2.908288 4.307748 4.241277 5.305489 5.281415 44 H 9.824022 8.502557 10.603588 9.387000 10.406307 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370142 3.318766 0.000000 34 H 9.909982 2.561309 1.772637 0.000000 35 H 8.162802 3.051400 4.246008 4.686547 0.000000 36 H 9.899758 2.502486 4.719849 4.512907 1.770738 37 H 8.970878 2.478189 4.894801 4.821658 1.768292 38 H 8.713375 4.021779 2.544920 3.482242 3.454398 39 H 10.416466 4.278500 4.487971 4.651809 3.448746 40 H 13.901059 4.516154 6.118426 4.701617 6.456063 41 H 12.881619 5.766062 6.551629 6.204164 5.486912 42 H 11.964037 4.685921 3.630337 2.540554 6.708126 43 H 6.614329 5.154683 4.596259 5.166212 5.904582 44 H 11.432376 6.842596 4.767221 5.174695 7.102936 45 H 4.570285 6.834525 5.858983 6.894109 6.664573 46 H 4.584599 5.546140 4.578405 5.999200 3.685721 47 H 2.667720 8.937572 7.673778 8.976743 8.131236 48 H 2.667347 8.015247 6.766841 8.330716 5.952908 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061708 4.609047 2.381088 0.000000 40 H 4.977727 6.181754 5.966492 4.938706 0.000000 41 H 4.436612 6.201640 4.705819 2.493312 4.286128 42 H 6.206944 6.988941 4.556933 5.337544 4.233842 43 H 6.830305 5.665774 6.565504 8.234413 9.341154 44 H 7.102115 8.264600 3.738350 4.569097 6.585328 45 H 7.989542 6.769647 7.381959 9.192500 11.158736 46 H 5.410870 4.803160 4.449752 5.924765 9.460697 47 H 9.690128 8.521483 8.766995 10.624903 13.251730 48 H 7.718262 7.075716 6.508761 7.981337 11.877495 41 42 43 44 45 41 H 0.000000 42 H 6.127821 0.000000 43 H 10.392871 7.468867 0.000000 44 H 5.468293 4.156282 9.291926 0.000000 45 H 11.550387 9.158374 2.244355 10.207842 0.000000 46 H 8.378438 8.120537 4.776500 7.796961 4.282069 47 H 13.082081 11.137509 4.688857 11.499851 2.448299 48 H 10.402234 10.322539 6.323704 9.440437 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900748 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064460590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666298521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2790 2597. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000642 -0.000003139 -0.000002043 2 9 0.000000406 -0.000003358 -0.000000727 3 9 0.000000103 0.000000008 -0.000000532 4 8 -0.000000231 0.000001445 0.000000605 5 7 -0.000000301 -0.000001832 0.000002864 6 7 0.000000431 0.000000251 -0.000001410 7 7 -0.000001121 -0.000000293 0.000003976 8 7 -0.000000839 -0.000002004 0.000004765 9 7 -0.000000532 0.000004809 0.000000431 10 6 0.000000004 -0.000000293 0.000000033 11 6 0.000000456 -0.000000605 -0.000001868 12 6 -0.000000153 -0.000001756 0.000001393 13 6 0.000000092 -0.000000198 -0.000000172 14 6 0.000000582 0.000000999 -0.000003075 15 6 0.000000360 -0.000001186 -0.000001658 16 6 0.000000267 -0.000001711 -0.000000582 17 6 -0.000000163 0.000001389 0.000000132 18 6 0.000000386 -0.000000648 -0.000001172 19 6 0.000000126 -0.000001708 -0.000000755 20 6 -0.000000100 0.000001487 0.000000056 21 6 -0.000000556 -0.000002934 0.000003682 22 6 0.000000574 -0.000002549 -0.000001824 23 6 0.000000167 -0.000000040 -0.000000396 24 6 0.000000044 0.000000459 -0.000000913 25 6 -0.000001138 -0.000000414 0.000005333 26 6 0.000000288 -0.000000198 -0.000001107 27 6 -0.000000094 0.000002339 -0.000000520 28 6 0.000000054 0.000000863 -0.000000613 29 6 -0.000000236 0.000003486 -0.000000313 30 6 -0.000000271 0.000002681 -0.000000053 31 6 0.000000144 0.000003990 -0.000000134 32 1 0.000000621 -0.000001823 -0.000002350 33 1 -0.000000240 -0.000001635 0.000001648 34 1 0.000000032 -0.000003193 0.000000817 35 1 0.000000426 0.000002220 -0.000002607 36 1 0.000000586 0.000001329 -0.000003195 37 1 0.000000921 0.000000710 -0.000004421 38 1 -0.000000499 0.000001402 0.000001892 39 1 -0.000000271 0.000002593 0.000000476 40 1 0.000000430 -0.000002914 -0.000000994 41 1 -0.000000235 0.000002754 0.000000260 42 1 -0.000000447 -0.000004271 0.000003183 43 1 0.000000569 -0.000003419 -0.000001729 44 1 -0.000001374 0.000000399 0.000006242 45 1 0.000000397 -0.000001642 -0.000001339 46 1 -0.000000103 0.000002896 -0.000000573 47 1 0.000000129 0.000000341 -0.000000758 48 1 -0.000000332 0.000004917 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006242 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000062 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= -3.27D-11 DEPred=-1.43D-11 R= 2.28D+00 Trust test= 2.28D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-7.19726216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35102 0.64898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 0.00000 2.73091 R9 2.53009 0.00000 -0.00000 0.00000 -0.00000 2.53009 R10 2.44766 0.00000 -0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 0.00000 2.26841 A6 1.95336 -0.00000 -0.00000 0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 0.00000 1.93897 A16 1.94820 0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 -0.00000 1.85397 A18 1.92364 0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 -0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 0.00000 2.14136 A56 2.21586 0.00000 -0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 0.00000 -0.00000 2.07361 A74 2.10055 -0.00000 0.00000 -0.00000 0.00000 2.10056 A75 2.09043 0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 -0.00000 0.00000 3.13147 D13 1.97095 0.00000 0.00001 -0.00000 0.00001 1.97096 D14 -2.23647 -0.00000 0.00001 -0.00000 0.00001 -2.23646 D15 -0.16932 0.00000 0.00001 -0.00000 0.00001 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 -0.00001 0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 0.00000 3.13247 D26 0.01707 0.00000 -0.00000 0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 -0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 0.00000 -2.98642 D34 -0.83165 0.00000 0.00000 -0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 -0.00000 0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 -0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 -0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D59 1.04740 -0.00000 -0.00000 0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 0.00000 -0.00000 1.07045 D62 -1.02361 0.00000 -0.00000 0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00001 -0.00000 0.00001 1.84483 D64 -1.29074 0.00000 0.00001 -0.00000 0.00001 -1.29074 D65 -2.27493 0.00000 0.00001 -0.00000 0.00001 -2.27492 D66 0.87270 0.00000 0.00001 -0.00000 0.00001 0.87270 D67 -0.18639 0.00000 0.00001 -0.00000 0.00001 -0.18638 D68 2.96124 0.00000 0.00001 -0.00000 0.00001 2.96125 D69 0.00562 0.00000 -0.00000 0.00000 -0.00000 0.00562 D70 3.13874 0.00000 -0.00000 0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 0.00000 -0.00000 0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07004 0.00000 0.00003 0.00000 0.00003 -3.07001 D90 0.07125 0.00000 0.00003 0.00000 0.00003 0.07128 D91 0.07354 0.00000 0.00004 0.00000 0.00004 0.07358 D92 -3.06835 0.00000 0.00004 0.00000 0.00004 -3.06831 D93 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.772182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564433 2.599783 2 9 0 -3.557544 -0.955189 1.729971 3 9 0 -6.923253 -0.957185 -1.512643 4 8 0 -0.782794 0.323009 -1.210287 5 7 0 -2.190473 1.985944 0.815531 6 7 0 1.565188 -1.041342 0.233712 7 7 0 -1.982635 2.729247 -0.292331 8 7 0 -3.806290 3.454639 0.810983 9 7 0 8.666996 0.761052 -1.745556 10 6 0 -1.503976 -0.181572 -0.113330 11 6 0 -0.863020 -1.542983 0.272757 12 6 0 -1.380916 0.814008 1.059673 13 6 0 -2.968597 -0.394086 -0.487066 14 6 0 -0.774504 -2.470720 -0.935630 15 6 0 0.493436 -1.360965 0.887052 16 6 0 -3.929607 -0.773102 0.443009 17 6 0 -3.407206 -0.213351 -1.795956 18 6 0 2.658349 -0.932583 1.061963 19 6 0 -5.260547 -0.969034 0.133875 20 6 0 -4.733948 -0.399456 -2.159453 21 6 0 -3.286273 2.421631 1.449534 22 6 0 2.399023 -1.179762 2.382816 23 6 0 -5.637143 -0.774505 -1.182858 24 6 0 3.955750 -0.572924 0.480573 25 6 0 -2.976679 3.597025 -0.247163 26 6 0 5.120967 -0.528745 1.253746 27 6 0 4.036972 -0.265413 -0.881508 28 6 0 6.333027 -0.185326 0.687625 29 6 0 5.244334 0.078628 -1.459325 30 6 0 6.401069 0.120851 -0.675770 31 6 0 7.651082 0.474204 -1.265736 32 1 0 -1.516354 -1.984669 1.025803 33 1 0 -0.338586 1.115786 1.145175 34 1 0 -1.705200 0.377046 1.998915 35 1 0 -0.101485 -2.047695 -1.677012 36 1 0 -1.756171 -2.607092 -1.386149 37 1 0 -0.393836 -3.444393 -0.632684 38 1 0 -1.026779 1.259132 -1.300733 39 1 0 -2.679451 0.074511 -2.539658 40 1 0 -5.971760 -1.258706 0.891675 41 1 0 -5.066918 -0.258376 -3.176678 42 1 0 -3.653711 1.967993 2.354729 43 1 0 3.073734 -1.158486 3.221085 44 1 0 -3.098682 4.356353 -1.001216 45 1 0 5.086049 -0.768904 2.306770 46 1 0 3.137215 -0.299659 -1.477139 47 1 0 7.227851 -0.154862 1.291974 48 1 0 5.298183 0.315278 -2.512068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433323 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518678 4.240064 6.279773 0.000000 5 N 4.941232 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075647 4.858802 7 N 5.852293 4.488330 6.283999 2.841170 1.350205 8 N 7.008616 4.511430 5.880381 4.799392 2.183564 9 N 9.328493 12.824358 15.686378 9.475069 11.222485 10 C 3.786671 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344859 2.384907 3.809208 12 C 3.543404 2.883932 6.361716 2.398239 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822549 14 C 3.954060 4.140963 6.358526 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977139 4.290720 16 C 5.210165 1.351983 3.580555 3.719849 3.282635 17 C 6.197013 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251725 9.921507 4.310579 5.664768 19 C 6.520916 2.334081 2.340032 4.850404 4.315311 20 C 7.351538 4.101266 2.349995 4.127286 4.583659 21 C 5.785908 3.399286 5.780875 4.212631 1.338865 22 C 1.710317 5.996443 10.105888 5.029182 5.791506 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626054 11.066764 5.110333 6.666037 25 C 6.972043 4.996911 6.157736 4.057083 2.083992 26 C 4.692397 8.702023 12.365262 6.453785 7.744214 27 C 4.963131 8.060539 11.000155 4.866671 6.835907 28 C 6.063433 9.975097 13.459789 7.382099 8.796637 29 C 6.277311 9.418782 12.211713 6.037220 8.005572 30 C 6.748423 10.301428 13.394031 7.206557 8.917238 31 C 8.171208 11.689770 14.646538 8.435414 10.172179 32 H 2.788453 2.392099 6.060857 3.295996 4.032917 33 H 3.236870 3.872030 7.397232 2.524681 2.072517 34 H 3.184689 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974480 6.910336 2.510428 5.181398 36 H 4.820705 3.960294 5.425581 3.092553 5.111946 37 H 3.909467 4.667689 7.042288 3.831218 5.900321 38 H 5.131453 4.526937 6.302806 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892296 40 H 6.938944 2.573578 2.603267 5.817683 4.983140 41 H 8.298889 5.180634 2.589078 4.749571 5.408202 42 H 5.648167 2.990746 5.848345 4.863895 2.123798 43 H 2.442510 6.799897 11.062932 6.058440 6.586806 44 H 7.925273 5.990193 6.566779 4.655633 3.121579 45 H 4.421379 8.664820 12.603440 6.928585 7.922168 46 H 4.892388 7.452185 10.081995 3.978115 6.234146 47 H 6.760358 10.823913 14.448645 8.405956 9.670308 48 H 7.097904 9.901155 12.328078 6.218760 8.363253 6 7 8 9 10 6 N 0.000000 7 N 5.203952 0.000000 8 N 7.028504 2.251491 0.000000 9 N 7.589586 10.927045 13.014384 0.000000 10 C 3.206152 2.955338 4.401936 10.344147 0.000000 11 C 2.479790 4.452507 5.824840 10.010163 1.553489 12 C 3.578276 2.420356 3.594054 10.432289 1.543457 13 C 4.636126 3.281044 4.147209 11.760322 1.526419 14 C 2.980711 5.377088 6.881298 10.012105 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074048 4.245516 12.877028 2.557949 17 C 5.434135 3.598496 4.517693 12.113561 2.540576 18 C 1.375802 6.064804 7.816794 6.845028 4.389793 19 C 6.826848 4.960206 4.705553 14.159870 3.846171 20 C 6.768927 4.565595 4.953594 13.457467 3.829727 21 C 6.083344 2.197314 1.321087 12.483860 3.520766 22 C 2.309349 6.452573 7.902800 7.752271 4.739254 23 C 7.345164 5.140500 5.021263 14.397325 4.310281 24 C 2.448498 6.838577 8.750983 5.378753 5.505859 25 C 6.509550 1.320303 1.352110 12.077379 4.057655 26 C 3.734541 7.966558 9.785669 4.820136 6.773426 27 C 2.820550 6.749133 8.844212 4.820512 5.594572 28 C 4.865295 8.865963 10.773594 3.501916 7.877828 29 C 4.202003 7.785676 9.922981 3.501749 6.886153 30 C 5.056046 8.788473 10.840423 2.586257 7.930797 31 C 6.448514 9.941894 12.019448 1.159565 9.250577 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.017999 2.715249 4.196057 9.464812 2.150606 34 H 3.977838 3.295395 3.911182 11.034082 2.194111 35 H 2.727895 5.317447 7.084587 9.207606 2.809715 36 H 4.013346 5.451994 6.765720 10.959743 2.750785 37 H 3.219172 6.383882 7.831070 10.051016 3.485418 38 H 3.790118 2.022814 4.123746 9.716750 1.926986 39 H 5.191692 3.547345 4.890994 11.394902 2.708207 40 H 7.568734 5.763571 5.187619 15.010916 4.704396 41 H 7.498574 5.172828 5.592594 13.845856 4.699421 42 H 6.386839 3.221634 2.148615 13.041046 3.915776 43 H 3.348707 7.281857 8.626950 7.722482 5.747010 44 H 7.239602 2.096557 2.144263 12.325235 4.891237 45 H 4.094906 8.304137 9.957379 5.620080 7.044876 46 H 2.438929 6.065551 8.218426 5.636988 4.838861 47 H 5.828509 9.780652 11.619472 3.483766 8.844229 48 H 4.828559 7.985286 10.187722 3.483556 7.229811 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876369 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483979 17 C 3.538415 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400710 5.861057 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850102 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432142 5.994421 5.376859 22 C 3.901949 4.473675 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544271 6.993918 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148099 6.641923 8.275845 6.581885 4.716047 27 C 5.193692 5.855497 7.017844 5.293072 4.109098 28 C 7.334742 7.787298 9.377830 7.640352 5.960094 29 C 6.552061 7.126015 8.283778 6.557427 5.490806 30 C 7.512325 8.003220 9.385702 7.633650 6.287951 31 C 8.884027 9.332737 10.683531 8.931520 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893254 4.193747 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718251 3.897208 2.125164 3.560889 4.885708 40 H 5.153940 5.039862 3.415770 5.640877 6.466006 41 H 5.587627 5.716930 3.413998 5.323681 6.974750 42 H 4.944646 2.859099 3.758271 6.230447 5.516780 43 H 4.933408 5.329760 7.130531 5.814566 3.485205 44 H 6.436098 4.443669 4.779952 7.212145 7.011176 45 H 6.334653 6.773662 8.533659 6.910529 4.843370 46 H 4.539809 5.299923 6.186283 4.506471 3.702072 47 H 8.272114 8.666230 10.353249 8.623404 6.853539 48 H 7.012047 7.590549 8.540695 6.864726 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743586 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410761 4.182219 6.836629 4.138276 4.804069 22 C 6.631725 7.218614 1.368576 7.985685 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887987 7.715245 1.466499 9.231318 9.083539 25 C 4.525751 4.135587 7.347428 5.119585 4.766206 26 C 9.090099 9.062555 2.502870 10.451020 10.430053 27 C 8.091877 7.500315 2.474429 9.379230 8.864545 28 C 10.282362 10.051921 3.768525 11.633220 11.429333 29 C 9.407737 8.663009 3.750569 10.676536 10.014233 30 C 10.429462 9.877690 4.258802 11.740386 11.245472 31 C 11.772338 11.092322 5.685474 13.067212 12.447931 32 H 2.762487 3.830825 4.305385 3.980708 4.797048 33 H 4.117811 4.453458 3.631027 5.440120 5.704010 34 H 2.948164 4.200767 4.651189 4.234478 5.202720 35 H 4.557806 3.782427 4.045015 5.573037 4.940562 36 H 3.381296 2.936641 5.318385 4.156244 3.786663 37 H 4.560109 4.568724 4.300796 5.513610 5.517177 38 H 3.949306 2.842514 4.895521 4.994759 4.151074 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353266 4.695446 7.065882 4.017493 5.210525 43 H 7.544072 8.250247 2.210291 8.889714 9.512425 44 H 5.393285 4.648547 8.085355 5.858485 5.160749 45 H 9.206285 9.448618 2.733142 10.574194 10.794257 46 H 7.338330 6.552751 2.660253 8.577053 7.901312 47 H 11.206776 11.074438 4.640916 12.568379 12.452181 48 H 9.750341 8.750775 4.615147 10.960714 10.063739 21 22 23 24 25 21 C 0.000000 22 C 6.794383 0.000000 23 C 4.761445 8.801036 0.000000 24 C 7.896400 2.531834 9.738133 0.000000 25 C 2.087146 7.657196 5.202295 8.122601 0.000000 26 C 8.912056 3.017881 11.033330 1.399100 9.211221 27 C 8.141491 3.764934 9.692187 1.398722 8.031944 28 C 9.995382 4.397609 12.129749 2.417550 10.092108 29 C 9.312485 4.943824 10.918371 2.418300 9.024052 30 C 10.181115 5.202204 12.082109 2.792497 10.010477 31 C 11.436384 6.605427 13.347025 4.219188 11.123794 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780979 6.088320 4.662055 3.880037 34 H 2.642336 4.406322 5.187478 5.937521 4.126717 35 H 6.316093 4.846448 5.701641 4.826104 6.494157 36 H 5.972467 5.788610 4.296702 6.344173 6.424796 37 H 6.863822 4.692745 5.909591 5.329500 7.510078 38 H 3.744420 5.590426 5.040340 5.599561 3.221469 39 H 4.668067 7.182956 3.362987 7.318938 4.213310 40 H 4.589981 8.502925 2.156410 9.959656 5.817697 41 H 5.635155 9.353994 2.137022 9.740788 5.274019 42 H 1.077115 6.822370 4.895898 8.238484 3.143558 43 H 7.510348 1.076282 9.768395 2.937898 8.441039 44 H 3.128021 8.504411 5.727345 8.732610 1.077061 45 H 9.000564 2.719320 11.276719 2.156613 9.517957 46 H 7.565185 4.027253 8.792124 2.139464 7.353685 47 H 10.826354 5.055486 13.115518 3.397027 10.980802 48 H 9.686273 5.882191 11.069588 3.398077 9.185477 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367446 33 H 5.702893 5.016040 6.812684 6.247249 7.051857 34 H 6.926203 6.456170 8.163874 7.768172 8.539975 35 H 6.178233 4.575607 7.103722 5.757293 6.927358 36 H 7.653992 6.268862 8.694861 7.498368 8.630578 37 H 6.517106 5.458927 7.590482 6.699550 7.673562 38 H 6.893233 5.304863 7.759303 6.383229 7.540503 39 H 8.694847 6.926424 9.576410 7.997094 9.269955 40 H 11.122614 10.213008 12.353201 11.537610 12.547787 41 H 11.112820 9.388752 12.037314 10.458719 11.743640 42 H 9.189170 8.637589 10.351375 9.863667 10.662760 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824036 8.502506 10.603593 9.386944 10.406280 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370120 3.318766 0.000000 34 H 9.909964 2.561310 1.772637 0.000000 35 H 8.162807 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719848 4.512908 1.770738 37 H 8.970889 2.478189 4.894800 4.821658 1.768292 38 H 8.713358 4.021779 2.544921 3.482242 3.454397 39 H 10.416455 4.278497 4.487972 4.651810 3.448742 40 H 13.901051 4.516155 6.118425 4.701617 6.456066 41 H 12.881611 5.766059 6.551630 6.204166 5.486910 42 H 11.964009 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154683 4.596265 5.166214 5.904580 44 H 11.432344 6.842597 4.767221 5.174695 7.102937 45 H 4.570286 6.834522 5.859012 6.894131 6.664558 46 H 4.584599 5.546141 4.578341 5.999155 3.685750 47 H 2.667720 8.937570 7.673790 8.976752 8.131227 48 H 2.667347 8.015248 6.766786 8.330675 5.952929 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792709 0.000000 39 H 3.061703 4.609043 2.381089 0.000000 40 H 4.977732 6.181758 5.966490 4.938706 0.000000 41 H 4.436610 6.201637 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337554 4.233848 43 H 6.830304 5.665770 6.565511 8.234415 9.341154 44 H 7.102118 8.264602 3.738351 4.569106 6.585325 45 H 7.989528 6.769621 7.381984 9.192508 11.158743 46 H 5.410892 4.803204 4.449696 5.924741 9.460680 47 H 9.690119 8.521468 8.767008 10.624907 13.251733 48 H 7.718280 7.075753 6.508712 7.981313 11.877479 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392872 7.468867 0.000000 44 H 5.468301 4.156283 9.291933 0.000000 45 H 11.550393 9.158401 2.244361 10.207882 0.000000 46 H 8.378421 8.120476 4.776497 7.796882 4.282069 47 H 13.082083 11.137520 4.688861 11.499872 2.448300 48 H 10.402216 10.322479 6.323702 9.440355 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067805893 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669643859 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3145. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3145. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 -0.000003264 -0.000001998 2 9 0.000000388 -0.000003329 -0.000000884 3 9 0.000000102 0.000000006 -0.000000533 4 8 -0.000000220 0.000001371 0.000000633 5 7 -0.000000703 -0.000001675 0.000003106 6 7 0.000000219 0.000000114 -0.000001360 7 7 -0.000000764 -0.000000191 0.000003887 8 7 -0.000000973 -0.000002315 0.000005224 9 7 -0.000000408 0.000004818 0.000000372 10 6 0.000000009 -0.000000314 0.000000038 11 6 0.000000432 -0.000000631 -0.000001843 12 6 -0.000000145 -0.000001842 0.000001338 13 6 -0.000000003 -0.000000228 -0.000000091 14 6 0.000000608 0.000001024 -0.000003088 15 6 0.000000549 -0.000001011 -0.000001782 16 6 0.000000240 -0.000001739 -0.000000536 17 6 -0.000000093 0.000001408 0.000000175 18 6 0.000000281 -0.000000650 -0.000001471 19 6 0.000000326 -0.000001701 -0.000000666 20 6 -0.000000110 0.000001510 -0.000000009 21 6 -0.000000565 -0.000002907 0.000003643 22 6 0.000000514 -0.000002497 -0.000001569 23 6 0.000000065 -0.000000070 -0.000000363 24 6 0.000000261 0.000000526 -0.000001050 25 6 -0.000001058 -0.000000481 0.000005097 26 6 0.000000173 -0.000000200 -0.000001009 27 6 -0.000000001 0.000002328 -0.000000570 28 6 0.000000087 0.000000912 -0.000000641 29 6 -0.000000227 0.000003424 -0.000000213 30 6 -0.000000149 0.000002755 -0.000000364 31 6 -0.000000272 0.000003894 0.000000089 32 1 0.000000642 -0.000001806 -0.000002384 33 1 -0.000000250 -0.000001624 0.000001647 34 1 0.000000047 -0.000003154 0.000000767 35 1 0.000000407 0.000002193 -0.000002581 36 1 0.000000607 0.000001332 -0.000003183 37 1 0.000000908 0.000000730 -0.000004426 38 1 -0.000000509 0.000001442 0.000001898 39 1 -0.000000276 0.000002609 0.000000463 40 1 0.000000415 -0.000002922 -0.000001020 41 1 -0.000000244 0.000002766 0.000000229 42 1 -0.000000357 -0.000004160 0.000002998 43 1 0.000000616 -0.000003408 -0.000001664 44 1 -0.000001381 0.000000456 0.000006193 45 1 0.000000405 -0.000001588 -0.000001349 46 1 -0.000000050 0.000002853 -0.000000534 47 1 0.000000160 0.000000382 -0.000000705 48 1 -0.000000331 0.000004852 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000032 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -9.09D-12 DEPred=-2.77D-11 R= 3.28D-01 Trust test= 3.28D-01 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.88569364D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64272 0.35728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 -0.00000 0.00000 -0.00000 2.53266 R5 2.65775 0.00000 -0.00000 0.00000 -0.00000 2.65775 R6 1.83609 0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 -0.00000 0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 0.00000 1.91708 A31 1.93001 0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 -0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 0.00000 2.11347 A50 2.12573 -0.00000 -0.00000 0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 0.00000 -0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 -0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 -0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 -0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 -0.00000 0.00000 0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 -0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 -0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 0.00000 -0.00000 -0.00462 D21 3.13133 -0.00000 -0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 -0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 -0.00000 0.00000 -1.04232 D58 3.14147 0.00000 0.00000 -0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 -0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 -0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 -0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 -0.00000 0.00000 -0.00000 1.84483 D64 -1.29074 -0.00000 -0.00000 0.00000 -0.00000 -1.29074 D65 -2.27492 -0.00000 -0.00000 0.00000 -0.00000 -2.27492 D66 0.87270 -0.00000 -0.00000 0.00000 -0.00000 0.87270 D67 -0.18638 -0.00000 -0.00000 0.00000 -0.00000 -0.18638 D68 2.96125 -0.00000 -0.00000 0.00000 -0.00000 2.96124 D69 0.00562 -0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00755 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 0.00000 -0.00000 3.13577 D78 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 -0.00001 -0.00000 -0.00001 -3.07002 D90 0.07128 -0.00000 -0.00001 -0.00000 -0.00001 0.07127 D91 0.07358 -0.00000 -0.00001 -0.00000 -0.00001 0.07356 D92 -3.06831 -0.00000 -0.00001 -0.00000 -0.00001 -3.06833 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 -0.00000 -0.00000 0.00740 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.376203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564433 2.599780 2 9 0 -3.557543 -0.955192 1.729970 3 9 0 -6.923254 -0.957184 -1.512642 4 8 0 -0.782795 0.323012 -1.210287 5 7 0 -2.190474 1.985943 0.815534 6 7 0 1.565188 -1.041342 0.233709 7 7 0 -1.982638 2.729248 -0.292327 8 7 0 -3.806292 3.454638 0.810990 9 7 0 8.667000 0.761046 -1.745554 10 6 0 -1.503977 -0.181571 -0.113331 11 6 0 -0.863019 -1.542983 0.272753 12 6 0 -1.380917 0.814007 1.059674 13 6 0 -2.968598 -0.394085 -0.487067 14 6 0 -0.774503 -2.470717 -0.935635 15 6 0 0.493436 -1.360965 0.887049 16 6 0 -3.929607 -0.773103 0.443008 17 6 0 -3.407208 -0.213348 -1.795956 18 6 0 2.658349 -0.932583 1.061961 19 6 0 -5.260547 -0.969036 0.133875 20 6 0 -4.733950 -0.399453 -2.159452 21 6 0 -3.286273 2.421629 1.449539 22 6 0 2.399022 -1.179762 2.382814 23 6 0 -5.637144 -0.774504 -1.182857 24 6 0 3.955750 -0.572924 0.480572 25 6 0 -2.976681 3.597026 -0.247157 26 6 0 5.120964 -0.528730 1.253750 27 6 0 4.036977 -0.265429 -0.881512 28 6 0 6.333025 -0.185313 0.687630 29 6 0 5.244340 0.078610 -1.459329 30 6 0 6.401071 0.120849 -0.675770 31 6 0 7.651085 0.474200 -1.265734 32 1 0 -1.516354 -1.984670 1.025799 33 1 0 -0.338586 1.115786 1.145175 34 1 0 -1.705199 0.377043 1.998915 35 1 0 -0.101485 -2.047690 -1.677017 36 1 0 -1.756170 -2.607089 -1.386154 37 1 0 -0.393835 -3.444390 -0.632691 38 1 0 -1.026781 1.259135 -1.300732 39 1 0 -2.679453 0.074516 -2.539658 40 1 0 -5.971759 -1.258709 0.891675 41 1 0 -5.066920 -0.258372 -3.176677 42 1 0 -3.653710 1.967990 2.354733 43 1 0 3.073733 -1.158487 3.221084 44 1 0 -3.098685 4.356355 -1.001209 45 1 0 5.086043 -0.768875 2.306777 46 1 0 3.137223 -0.299687 -1.477147 47 1 0 7.227846 -0.154836 1.291982 48 1 0 5.298191 0.315248 -2.512075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433320 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518677 4.240064 6.279773 0.000000 5 N 4.941229 3.369770 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666630 3.075648 4.858803 7 N 5.852291 4.488330 6.283999 2.841170 1.350205 8 N 7.008613 4.511430 5.880382 4.799393 2.183564 9 N 9.328494 12.824359 15.686382 9.475073 11.222490 10 C 3.786669 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384906 3.809208 12 C 3.543402 2.883932 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822549 14 C 3.954061 4.140963 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977140 4.290720 16 C 5.210163 1.351983 3.580555 3.719849 3.282636 17 C 6.197012 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251724 9.921507 4.310580 5.664768 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583659 21 C 5.785905 3.399287 5.780875 4.212632 1.338865 22 C 1.710317 5.996441 10.105887 5.029181 5.791505 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626054 11.066765 5.110335 6.666039 25 C 6.972040 4.996911 6.157737 4.057083 2.083992 26 C 4.692397 8.702020 12.365262 6.453783 7.744207 27 C 4.963131 8.060542 11.000160 4.866679 6.835919 28 C 6.063433 9.975095 13.459789 7.382099 8.796633 29 C 6.277312 9.418785 12.211718 6.037227 8.005584 30 C 6.748423 10.301429 13.394034 7.206561 8.917242 31 C 8.171208 11.689771 14.646542 8.435418 10.172184 32 H 2.788453 2.392098 6.060857 3.295995 4.032917 33 H 3.236868 3.872030 7.397232 2.524681 2.072516 34 H 3.184686 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974480 6.910337 2.510428 5.181398 36 H 4.820706 3.960295 5.425582 3.092552 5.111946 37 H 3.909469 4.667689 7.042288 3.831217 5.900321 38 H 5.131452 4.526937 6.302807 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892296 40 H 6.938942 2.573578 2.603267 5.817683 4.983141 41 H 8.298888 5.180634 2.589078 4.749571 5.408202 42 H 5.648164 2.990748 5.848346 4.863895 2.123798 43 H 2.442509 6.799895 11.062931 6.058440 6.586804 44 H 7.925270 5.990194 6.566779 4.655633 3.121579 45 H 4.421378 8.664814 12.603437 6.928580 7.922154 46 H 4.892389 7.452192 10.082001 3.978129 6.234167 47 H 6.760358 10.823909 14.448644 8.405954 9.670299 48 H 7.097905 9.901161 12.328085 6.218771 8.363272 6 7 8 9 10 6 N 0.000000 7 N 5.203953 0.000000 8 N 7.028505 2.251491 0.000000 9 N 7.589586 10.927052 13.014390 0.000000 10 C 3.206153 2.955338 4.401936 10.344151 0.000000 11 C 2.479790 4.452507 5.824840 10.010164 1.553489 12 C 3.578277 2.420356 3.594054 10.432293 1.543457 13 C 4.636127 3.281044 4.147210 11.760325 1.526419 14 C 2.980711 5.377088 6.881299 10.012105 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074048 4.245517 12.877031 2.557949 17 C 5.434136 3.598495 4.517693 12.113566 2.540576 18 C 1.375802 6.064805 7.816794 6.845028 4.389793 19 C 6.826848 4.960206 4.705553 14.159873 3.846171 20 C 6.768928 4.565594 4.953594 13.457471 3.829727 21 C 6.083345 2.197314 1.321087 12.483865 3.520766 22 C 2.309349 6.452572 7.902798 7.752271 4.739254 23 C 7.345165 5.140500 5.021264 14.397329 4.310281 24 C 2.448499 6.838579 8.750984 5.378753 5.505860 25 C 6.509552 1.320303 1.352110 12.077387 4.057655 26 C 3.734541 7.966551 9.785661 4.820136 6.773424 27 C 2.820550 6.749148 8.844226 4.820512 5.594578 28 C 4.865295 8.865959 10.773588 3.501916 7.877827 29 C 4.202003 7.785691 9.922996 3.501749 6.886159 30 C 5.056046 8.788478 10.840427 2.586257 7.930800 31 C 6.448515 9.941900 12.019454 1.159565 9.250580 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018000 2.715249 4.196057 9.464816 2.150606 34 H 3.977839 3.295395 3.911182 11.034085 2.194111 35 H 2.727895 5.317447 7.084588 9.207607 2.809715 36 H 4.013345 5.451994 6.765720 10.959743 2.750785 37 H 3.219171 6.383882 7.831071 10.051014 3.485418 38 H 3.790120 2.022814 4.123746 9.716756 1.926986 39 H 5.191693 3.547344 4.890995 11.394908 2.708208 40 H 7.568735 5.763571 5.187620 15.010918 4.704396 41 H 7.498576 5.172828 5.592594 13.845862 4.699421 42 H 6.386839 3.221634 2.148615 13.041049 3.915777 43 H 3.348707 7.281856 8.626947 7.722482 5.747009 44 H 7.239604 2.096557 2.144263 12.325245 4.891237 45 H 4.094907 8.304122 9.957362 5.620080 7.044871 46 H 2.438929 6.065576 8.218449 5.636988 4.838871 47 H 5.828510 9.780643 11.619460 3.483766 8.844227 48 H 4.828559 7.985309 10.187745 3.483556 7.229820 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483978 17 C 3.538415 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400710 5.861057 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850102 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432143 5.994422 5.376859 22 C 3.901949 4.473673 6.137169 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544272 6.993919 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148099 6.641917 8.275844 6.581889 4.716048 27 C 5.193692 5.855507 7.017850 5.293068 4.109098 28 C 7.334743 7.787294 9.377829 7.640355 5.960095 29 C 6.552062 7.126023 8.283784 6.557423 5.490806 30 C 7.512326 8.003222 9.385705 7.633650 6.287951 31 C 8.884028 9.332741 10.683534 8.931520 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015115 35 H 2.153199 4.161218 3.517205 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718251 3.897208 2.125164 3.560890 4.885708 40 H 5.153940 5.039862 3.415770 5.640877 6.466006 41 H 5.587627 5.716930 3.413998 5.323682 6.974750 42 H 4.944646 2.859099 3.758272 6.230448 5.516780 43 H 4.933408 5.329759 7.130530 5.814566 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334654 6.773651 8.533655 6.910536 4.843371 46 H 4.539810 5.299939 6.186292 4.506463 3.702072 47 H 8.272115 8.666223 10.353246 8.623408 6.853539 48 H 7.012047 7.590562 8.540703 6.864720 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743587 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182220 6.836628 4.138277 4.804070 22 C 6.631724 7.218613 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887987 7.715246 1.466499 9.231319 9.083541 25 C 4.525751 4.135587 7.347429 5.119585 4.766206 26 C 9.090097 9.062554 2.502870 10.451018 10.430053 27 C 8.091882 7.500320 2.474429 9.379234 8.864550 28 C 10.282361 10.051921 3.768525 11.633219 11.429334 29 C 9.407742 8.663015 3.750569 10.676541 10.014239 30 C 10.429464 9.877694 4.258803 11.740388 11.245476 31 C 11.772340 11.092326 5.685475 13.067214 12.447935 32 H 2.762487 3.830824 4.305384 3.980707 4.797048 33 H 4.117811 4.453458 3.631027 5.440120 5.704010 34 H 2.948164 4.200767 4.651188 4.234478 5.202720 35 H 4.557806 3.782428 4.045015 5.573038 4.940563 36 H 3.381297 2.936641 5.318385 4.156244 3.786663 37 H 4.560109 4.568724 4.300796 5.513610 5.517177 38 H 3.949306 2.842514 4.895521 4.994759 4.151074 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353267 4.695447 7.065881 4.017494 5.210526 43 H 7.544070 8.250247 2.210291 8.889712 9.512424 44 H 5.393286 4.648547 8.085356 5.858485 5.160749 45 H 9.206280 9.448615 2.733142 10.574190 10.794255 46 H 7.338337 6.552760 2.660253 8.577060 7.901320 47 H 11.206773 11.074437 4.640916 12.568377 12.452180 48 H 9.750348 8.750784 4.615147 10.960721 10.063747 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761446 8.801035 0.000000 24 C 7.896401 2.531834 9.738134 0.000000 25 C 2.087146 7.657195 5.202295 8.122603 0.000000 26 C 8.912048 3.017880 11.033329 1.399100 9.211213 27 C 8.141503 3.764934 9.692192 1.398722 8.031959 28 C 9.995376 4.397609 12.129749 2.417550 10.092103 29 C 9.312497 4.943824 10.918376 2.418300 9.024068 30 C 10.181118 5.202204 12.082111 2.792497 10.010482 31 C 11.436389 6.605427 13.347028 4.219188 11.123801 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238321 3.780977 6.088320 4.662056 3.880037 34 H 2.642336 4.406320 5.187478 5.937521 4.126717 35 H 6.316094 4.846448 5.701642 4.826104 6.494157 36 H 5.972468 5.788610 4.296703 6.344173 6.424796 37 H 6.863823 4.692746 5.909591 5.329499 7.510078 38 H 3.744421 5.590426 5.040340 5.599563 3.221470 39 H 4.668068 7.182956 3.362987 7.318940 4.213310 40 H 4.589982 8.502924 2.156410 9.959657 5.817697 41 H 5.635155 9.353994 2.137023 9.740790 5.274019 42 H 1.077115 6.822367 4.895899 8.238484 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441037 44 H 3.128021 8.504410 5.727345 8.732613 1.077061 45 H 9.000547 2.719318 11.276716 2.156614 9.517940 46 H 7.565206 4.027253 8.792131 2.139464 7.353711 47 H 10.826343 5.055485 13.115517 3.397027 10.980792 48 H 9.686292 5.882192 11.069595 3.398077 9.185501 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702887 5.016051 6.812680 6.247259 7.051860 34 H 6.926197 6.456177 8.163869 7.768179 8.539976 35 H 6.178236 4.575603 7.103725 5.757289 6.927358 36 H 7.653996 6.268859 8.694864 7.498365 8.630578 37 H 6.517111 5.458919 7.590486 6.699543 7.673560 38 H 6.893230 5.304874 7.759301 6.383240 7.540508 39 H 8.694847 6.926431 9.576411 7.997101 9.269959 40 H 11.122612 10.213011 12.353199 11.537613 12.547789 41 H 11.112820 9.388758 12.037315 10.458725 11.743644 42 H 9.189162 8.637599 10.351369 9.863677 10.662763 43 H 2.908290 4.307747 4.241278 5.305488 5.281415 44 H 9.824029 8.502523 10.603588 9.386962 10.406287 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370123 3.318767 0.000000 34 H 9.909966 2.561310 1.772637 0.000000 35 H 8.162807 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719848 4.512908 1.770738 37 H 8.970888 2.478189 4.894800 4.821658 1.768292 38 H 8.713364 4.021779 2.544921 3.482242 3.454397 39 H 10.416460 4.278497 4.487972 4.651810 3.448743 40 H 13.901053 4.516154 6.118425 4.701617 6.456066 41 H 12.881616 5.766059 6.551630 6.204166 5.486911 42 H 11.964012 4.685924 3.630335 2.540554 6.708130 43 H 6.614329 5.154682 4.596263 5.166212 5.904581 44 H 11.432352 6.842597 4.767221 5.174695 7.102938 45 H 4.570286 6.834523 5.858999 6.894119 6.664565 46 H 4.584599 5.546141 4.578360 5.999168 3.685741 47 H 2.667720 8.937571 7.673782 8.976745 8.131232 48 H 2.667347 8.015248 6.766801 8.330686 5.952924 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061703 4.609043 2.381089 0.000000 40 H 4.977733 6.181758 5.966490 4.938706 0.000000 41 H 4.436610 6.201638 4.705818 2.493313 4.286128 42 H 6.206951 6.988945 4.556936 5.337554 4.233850 43 H 6.830304 5.665771 6.565511 8.234415 9.341153 44 H 7.102118 8.264602 3.738352 4.569105 6.585325 45 H 7.989534 6.769632 7.381975 9.192506 11.158739 46 H 5.410885 4.803190 4.449716 5.924751 9.460687 47 H 9.690124 8.521476 8.767003 10.624906 13.251731 48 H 7.718275 7.075742 6.508729 7.981323 11.877485 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392872 7.468863 0.000000 44 H 5.468301 4.156283 9.291931 0.000000 45 H 11.550391 9.158385 2.244359 10.207866 0.000000 46 H 8.378429 8.120494 4.776498 7.796909 4.282069 47 H 13.082083 11.137508 4.688859 11.499862 2.448300 48 H 10.402224 10.322496 6.323702 9.440382 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900743 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066655904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668493885 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3101. Iteration 1 A*A^-1 deviation from orthogonality is 3.72D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3101. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3028 359. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000674 -0.000003241 -0.000002037 2 9 0.000000405 -0.000003339 -0.000000826 3 9 0.000000113 0.000000009 -0.000000526 4 8 -0.000000236 0.000001383 0.000000625 5 7 -0.000000568 -0.000001709 0.000002979 6 7 0.000000262 0.000000126 -0.000001431 7 7 -0.000000815 -0.000000179 0.000003931 8 7 -0.000000971 -0.000002202 0.000005129 9 7 -0.000000354 0.000004839 0.000000347 10 6 0.000000013 -0.000000285 0.000000034 11 6 0.000000450 -0.000000634 -0.000001858 12 6 -0.000000159 -0.000001829 0.000001340 13 6 0.000000048 -0.000000213 -0.000000131 14 6 0.000000601 0.000001025 -0.000003092 15 6 0.000000427 -0.000001049 -0.000001704 16 6 0.000000238 -0.000001726 -0.000000540 17 6 -0.000000128 0.000001401 0.000000147 18 6 0.000000338 -0.000000652 -0.000001316 19 6 0.000000259 -0.000001705 -0.000000692 20 6 -0.000000101 0.000001504 0.000000022 21 6 -0.000000607 -0.000002881 0.000003641 22 6 0.000000507 -0.000002501 -0.000001617 23 6 0.000000093 -0.000000062 -0.000000394 24 6 0.000000208 0.000000505 -0.000000995 25 6 -0.000001066 -0.000000565 0.000005169 26 6 0.000000276 -0.000000197 -0.000001019 27 6 -0.000000007 0.000002352 -0.000000622 28 6 0.000000101 0.000000929 -0.000000797 29 6 -0.000000066 0.000003471 -0.000000175 30 6 -0.000000057 0.000002767 -0.000000323 31 6 -0.000000518 0.000003823 0.000000194 32 1 0.000000637 -0.000001812 -0.000002375 33 1 -0.000000246 -0.000001632 0.000001648 34 1 0.000000041 -0.000003159 0.000000785 35 1 0.000000409 0.000002196 -0.000002584 36 1 0.000000602 0.000001333 -0.000003185 37 1 0.000000910 0.000000724 -0.000004422 38 1 -0.000000509 0.000001433 0.000001900 39 1 -0.000000276 0.000002603 0.000000471 40 1 0.000000416 -0.000002919 -0.000001011 41 1 -0.000000237 0.000002761 0.000000242 42 1 -0.000000384 -0.000004194 0.000003068 43 1 0.000000596 -0.000003411 -0.000001693 44 1 -0.000001380 0.000000440 0.000006207 45 1 0.000000395 -0.000001622 -0.000001346 46 1 -0.000000089 0.000002876 -0.000000547 47 1 0.000000114 0.000000347 -0.000000723 48 1 -0.000000359 0.000004875 0.000000102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000023 Search for a local minimum. Step number 178 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 5.00D-11 DEPred=-5.38D-12 R=-9.30D+00 Trust test=-9.30D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-6.38754044D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 D64 -1.29074 0.00000 0.00000 0.00000 0.00000 -1.29073 D65 -2.27492 0.00000 0.00000 0.00000 0.00000 -2.27492 D66 0.87270 0.00000 0.00000 0.00000 0.00000 0.87271 D67 -0.18638 0.00000 0.00000 0.00000 0.00000 -0.18638 D68 2.96124 -0.00000 0.00000 0.00000 0.00000 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13577 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07002 0.00000 0.00000 0.00003 0.00003 -3.06999 D90 0.07127 0.00000 0.00000 0.00003 0.00003 0.07130 D91 0.07356 0.00000 0.00000 0.00003 0.00003 0.07360 D92 -3.06833 0.00000 0.00000 0.00003 0.00003 -3.06830 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.835285D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564431 2.599786 2 9 0 -3.557545 -0.955184 1.729972 3 9 0 -6.923252 -0.957188 -1.512644 4 8 0 -0.782793 0.323006 -1.210287 5 7 0 -2.190473 1.985945 0.815527 6 7 0 1.565187 -1.041341 0.233715 7 7 0 -1.982635 2.729246 -0.292336 8 7 0 -3.806289 3.454641 0.810977 9 7 0 8.666993 0.761056 -1.745558 10 6 0 -1.503976 -0.181573 -0.113329 11 6 0 -0.863020 -1.542983 0.272760 12 6 0 -1.380916 0.814009 1.059672 13 6 0 -2.968596 -0.394087 -0.487066 14 6 0 -0.774504 -2.470723 -0.935624 15 6 0 0.493436 -1.360964 0.887055 16 6 0 -3.929607 -0.773100 0.443009 17 6 0 -3.407204 -0.213356 -1.795957 18 6 0 2.658349 -0.932583 1.061965 19 6 0 -5.260547 -0.969033 0.133875 20 6 0 -4.733946 -0.399462 -2.159454 21 6 0 -3.286272 2.421634 1.449529 22 6 0 2.399024 -1.179762 2.382819 23 6 0 -5.637142 -0.774507 -1.182858 24 6 0 3.955750 -0.572924 0.480574 25 6 0 -2.976678 3.597025 -0.247170 26 6 0 5.120971 -0.528765 1.253742 27 6 0 4.036967 -0.265392 -0.881502 28 6 0 6.333030 -0.185345 0.687620 29 6 0 5.244328 0.078650 -1.459320 30 6 0 6.401067 0.120854 -0.675771 31 6 0 7.651079 0.474208 -1.265737 32 1 0 -1.516355 -1.984667 1.025808 33 1 0 -0.338586 1.115788 1.145173 34 1 0 -1.705200 0.377049 1.998914 35 1 0 -0.101486 -2.047699 -1.677008 36 1 0 -1.756171 -2.607097 -1.386142 37 1 0 -0.393835 -3.444395 -0.632676 38 1 0 -1.026778 1.259129 -1.300736 39 1 0 -2.679448 0.074504 -2.539659 40 1 0 -5.971760 -1.258703 0.891675 41 1 0 -5.066915 -0.258385 -3.176680 42 1 0 -3.653710 1.967998 2.354725 43 1 0 3.073736 -1.158485 3.221087 44 1 0 -3.098681 4.356352 -1.001225 45 1 0 5.086057 -0.768942 2.306762 46 1 0 3.137206 -0.299623 -1.477129 47 1 0 7.227857 -0.154897 1.291965 48 1 0 5.298173 0.315317 -2.512060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433325 0.000000 3 F 8.724056 4.673601 0.000000 4 O 4.518679 4.240063 6.279773 0.000000 5 N 4.941235 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666628 3.075646 4.858801 7 N 5.852296 4.488329 6.283998 2.841170 1.350205 8 N 7.008619 4.511428 5.880383 4.799393 2.183564 9 N 9.328493 12.824356 15.686374 9.475065 11.222480 10 C 3.786672 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543406 2.883931 6.361716 2.398239 1.445137 13 C 4.970098 2.361557 4.124099 2.411432 2.822548 14 C 3.954059 4.140963 6.358525 2.807210 4.993334 15 C 1.743271 4.157597 7.805693 2.977139 4.290721 16 C 5.210167 1.351983 3.580555 3.719849 3.282634 17 C 6.197013 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251726 9.921506 4.310579 5.664769 19 C 6.520917 2.334081 2.340032 4.850404 4.315310 20 C 7.351539 4.101266 2.349995 4.127286 4.583660 21 C 5.785910 3.399284 5.780876 4.212632 1.338865 22 C 1.710317 5.996445 10.105889 5.029183 5.791509 23 C 7.462302 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626055 11.066763 5.110331 6.666037 25 C 6.972045 4.996909 6.157737 4.057083 2.083992 26 C 4.692398 8.702027 12.365264 6.453789 7.744224 27 C 4.963130 8.060534 11.000151 4.866662 6.835893 28 C 6.063434 9.975100 13.459789 7.382101 8.796645 29 C 6.277311 9.418777 12.211708 6.037211 8.005559 30 C 6.748423 10.301427 13.394028 7.206554 8.917235 31 C 8.171207 11.689768 14.646535 8.435410 10.172175 32 H 2.788453 2.392100 6.060857 3.295996 4.032917 33 H 3.236873 3.872029 7.397232 2.524681 2.072517 34 H 3.184691 2.297467 6.429564 3.339570 2.055345 35 H 4.386793 4.974479 6.910334 2.510428 5.181398 36 H 4.820705 3.960294 5.425580 3.092554 5.111946 37 H 3.909465 4.667690 7.042288 3.831218 5.900321 38 H 5.131455 4.526936 6.302806 0.971615 2.522105 39 H 6.390507 4.478958 4.486537 2.329439 3.892297 40 H 6.938945 2.573578 2.603267 5.817682 4.983139 41 H 8.298889 5.180633 2.589078 4.749570 5.408203 42 H 5.648169 2.990745 5.848346 4.863895 2.123798 43 H 2.442510 6.799900 11.062933 6.058441 6.586809 44 H 7.925275 5.990192 6.566779 4.655633 3.121579 45 H 4.421379 8.664827 12.603444 6.928592 7.922188 46 H 4.892387 7.452177 10.081987 3.978098 6.234120 47 H 6.760359 10.823918 14.448647 8.405961 9.670322 48 H 7.097904 9.901148 12.328070 6.218747 8.363231 6 7 8 9 10 6 N 0.000000 7 N 5.203951 0.000000 8 N 7.028503 2.251491 0.000000 9 N 7.589585 10.927040 13.014378 0.000000 10 C 3.206151 2.955338 4.401936 10.344144 0.000000 11 C 2.479790 4.452507 5.824840 10.010162 1.553489 12 C 3.578276 2.420356 3.594054 10.432286 1.543457 13 C 4.636125 3.281044 4.147210 11.760318 1.526419 14 C 2.980711 5.377088 6.881299 10.012106 2.539390 15 C 1.295247 4.924603 6.456274 8.845375 2.526140 16 C 5.505317 4.074047 4.245516 12.877026 2.557949 17 C 5.434133 3.598496 4.517695 12.113557 2.540576 18 C 1.375802 6.064805 7.816795 6.845028 4.389793 19 C 6.826848 4.960205 4.705553 14.159868 3.846171 20 C 6.768925 4.565594 4.953596 13.457462 3.829727 21 C 6.083343 2.197314 1.321087 12.483855 3.520766 22 C 2.309349 6.452576 7.902802 7.752271 4.739255 23 C 7.345163 5.140499 5.021265 14.397321 4.310281 24 C 2.448498 6.838576 8.750982 5.378752 5.505858 25 C 6.509549 1.320303 1.352110 12.077373 4.057655 26 C 3.734540 7.966569 9.785681 4.820136 6.773430 27 C 2.820550 6.749117 8.844195 4.820511 5.594565 28 C 4.865294 8.865972 10.773603 3.501916 7.877830 29 C 4.202003 7.785660 9.922965 3.501749 6.886147 30 C 5.056045 8.788469 10.840418 2.586257 7.930795 31 C 6.448513 9.941889 12.019443 1.159565 9.250574 32 H 3.318610 4.916899 5.905593 10.905046 2.132824 33 H 3.017998 2.715249 4.196056 9.464808 2.150606 34 H 3.977838 3.295395 3.911182 11.034080 2.194111 35 H 2.727896 5.317447 7.084588 9.207607 2.809714 36 H 4.013346 5.451995 6.765721 10.959744 2.750785 37 H 3.219172 6.383883 7.831071 10.051017 3.485418 38 H 3.790117 2.022814 4.123746 9.716745 1.926986 39 H 5.191690 3.547346 4.890997 11.394897 2.708207 40 H 7.568734 5.763570 5.187619 15.010913 4.704396 41 H 7.498573 5.172829 5.592597 13.845851 4.699421 42 H 6.386838 3.221634 2.148615 13.041041 3.915777 43 H 3.348707 7.281860 8.626952 7.722482 5.747011 44 H 7.239602 2.096558 2.144263 12.325228 4.891237 45 H 4.094905 8.304158 9.957402 5.620080 7.044883 46 H 2.438929 6.065522 8.218397 5.636988 4.838849 47 H 5.828508 9.780668 11.619488 3.483766 8.844234 48 H 4.828559 7.985260 10.187696 3.483555 7.229802 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876369 3.848211 2.482215 0.000000 16 C 3.166333 3.065129 1.390048 3.838909 4.483979 17 C 3.538414 3.649101 1.392205 3.573093 4.871401 18 C 3.659982 4.400710 5.861057 4.259192 2.213810 19 C 4.436999 4.368968 2.443189 4.850101 5.816288 20 C 4.712471 4.803967 2.431742 4.633041 6.126273 21 C 4.793238 2.523257 3.432143 5.994421 5.376859 22 C 3.901949 4.473677 6.137171 4.769688 2.429282 23 C 5.049913 5.066338 2.783879 5.155921 6.497111 24 C 4.919831 5.544271 6.993917 5.289854 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148098 6.641931 8.275848 6.581881 4.716047 27 C 5.193691 5.855486 7.017838 5.293077 4.109098 28 C 7.334741 7.787304 9.377831 7.640348 5.960094 29 C 6.552061 7.126004 8.283772 6.557431 5.490806 30 C 7.512325 8.003217 9.385700 7.633650 6.287950 31 C 8.884026 9.332734 10.683528 8.931520 7.696378 32 H 1.090418 2.802156 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893255 4.193747 3.015115 35 H 2.153199 4.161217 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756161 3.736625 39 H 3.718250 3.897209 2.125164 3.560888 4.885707 40 H 5.153940 5.039862 3.415770 5.640876 6.466006 41 H 5.587626 5.716931 3.413998 5.323680 6.974749 42 H 4.944646 2.859099 3.758271 6.230447 5.516780 43 H 4.933408 5.329763 7.130532 5.814565 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334652 6.773678 8.533665 6.910521 4.843369 46 H 4.539809 5.299902 6.186273 4.506482 3.702072 47 H 8.272113 8.666240 10.353252 8.623398 6.853538 48 H 7.012047 7.590533 8.540686 6.864734 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743585 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410760 4.182221 6.836629 4.138276 4.804071 22 C 6.631727 7.218614 1.368576 7.985686 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715243 1.466499 9.231318 9.083537 25 C 4.525750 4.135589 7.347429 5.119584 4.766207 26 C 9.090102 9.062556 2.502870 10.451022 10.430054 27 C 8.091872 7.500308 2.474429 9.379225 8.864539 28 C 10.282364 10.051921 3.768525 11.633222 11.429333 29 C 9.407732 8.663002 3.750569 10.676531 10.014227 30 C 10.429461 9.877687 4.258802 11.740384 11.245469 31 C 11.772335 11.092318 5.685474 13.067209 12.447927 32 H 2.762487 3.830825 4.305385 3.980708 4.797048 33 H 4.117811 4.453458 3.631028 5.440120 5.704010 34 H 2.948164 4.200767 4.651190 4.234478 5.202721 35 H 4.557805 3.782425 4.045015 5.573036 4.940560 36 H 3.381296 2.936640 5.318384 4.156243 3.786662 37 H 4.560109 4.568723 4.300795 5.513611 5.517176 38 H 3.949306 2.842513 4.895521 4.994759 4.151074 39 H 3.343298 1.079623 6.517515 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353266 4.695447 7.065882 4.017493 5.210526 43 H 7.544074 8.250248 2.210291 8.889716 9.512425 44 H 5.393285 4.648549 8.085356 5.858484 5.160751 45 H 9.206291 9.448622 2.733142 10.574199 10.794261 46 H 7.338321 6.552740 2.660253 8.577045 7.901302 47 H 11.206780 11.074440 4.640916 12.568383 12.452183 48 H 9.750333 8.750765 4.615147 10.960707 10.063730 21 22 23 24 25 21 C 0.000000 22 C 6.794385 0.000000 23 C 4.761446 8.801036 0.000000 24 C 7.896400 2.531834 9.738132 0.000000 25 C 2.087146 7.657199 5.202295 8.122600 0.000000 26 C 8.912067 3.017882 11.033332 1.399100 9.211232 27 C 8.141477 3.764933 9.692182 1.398722 8.031927 28 C 9.995390 4.397610 12.129750 2.417550 10.092117 29 C 9.312471 4.943824 10.918365 2.418300 9.024035 30 C 10.181111 5.202204 12.082106 2.792497 10.010472 31 C 11.436380 6.605427 13.347021 4.219188 11.123789 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780982 6.088320 4.662055 3.880037 34 H 2.642336 4.406324 5.187478 5.937521 4.126717 35 H 6.316093 4.846448 5.701639 4.826104 6.494157 36 H 5.972468 5.788609 4.296701 6.344173 6.424797 37 H 6.863823 4.692742 5.909591 5.329499 7.510079 38 H 3.744421 5.590428 5.040340 5.599559 3.221470 39 H 4.668069 7.182956 3.362987 7.318936 4.213313 40 H 4.589981 8.502927 2.156410 9.959656 5.817696 41 H 5.635157 9.353994 2.137022 9.740786 5.274022 42 H 1.077115 6.822373 4.895899 8.238483 3.143558 43 H 7.510351 1.076282 9.768396 2.937898 8.441042 44 H 3.128021 8.504414 5.727346 8.732610 1.077061 45 H 9.000584 2.719321 11.276723 2.156613 9.517979 46 H 7.565160 4.027252 8.792115 2.139464 7.353655 47 H 10.826369 5.055487 13.115520 3.397027 10.980819 48 H 9.686250 5.882191 11.069580 3.398077 9.185449 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798948 6.118261 8.060073 7.492661 8.367446 33 H 5.702903 5.016027 6.812691 6.247237 7.051854 34 H 6.926211 6.456160 8.163879 7.768164 8.539973 35 H 6.178229 4.575614 7.103719 5.757298 6.927358 36 H 7.653988 6.268867 8.694858 7.498372 8.630578 37 H 6.517098 5.458936 7.590475 6.699558 7.673562 38 H 6.893239 5.304850 7.759307 6.383217 7.540500 39 H 8.694848 6.926417 9.576410 7.997086 9.269951 40 H 11.122616 10.213004 12.353202 11.537605 12.547786 41 H 11.112820 9.388746 12.037313 10.458712 11.743636 42 H 9.189180 8.637576 10.351382 9.863654 10.662757 43 H 2.908293 4.307745 4.241280 5.305487 5.281415 44 H 9.824048 8.502489 10.603602 9.386926 10.406276 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370117 3.318766 0.000000 34 H 9.909962 2.561309 1.772638 0.000000 35 H 8.162807 3.051400 4.246006 4.686545 0.000000 36 H 9.899762 2.502486 4.719849 4.512907 1.770738 37 H 8.970890 2.478190 4.894800 4.821657 1.768292 38 H 8.713354 4.021779 2.544921 3.482242 3.454397 39 H 10.416450 4.278496 4.487972 4.651811 3.448740 40 H 13.901049 4.516155 6.118425 4.701617 6.456065 41 H 12.881606 5.766059 6.551630 6.204167 5.486907 42 H 11.964005 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154683 4.596267 5.166217 5.904580 44 H 11.432338 6.842597 4.767221 5.174695 7.102938 45 H 4.570286 6.834520 5.859031 6.894145 6.664551 46 H 4.584599 5.546142 4.578317 5.999138 3.685763 47 H 2.667719 8.937569 7.673803 8.976762 8.131222 48 H 2.667346 8.015249 6.766768 8.330662 5.952938 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935354 4.792709 0.000000 39 H 3.061703 4.609041 2.381089 0.000000 40 H 4.977731 6.181759 5.966489 4.938706 0.000000 41 H 4.436609 6.201636 4.705818 2.493313 4.286128 42 H 6.206950 6.988944 4.556935 5.337555 4.233848 43 H 6.830303 5.665768 6.565513 8.234415 9.341156 44 H 7.102120 8.264603 3.738352 4.569109 6.585324 45 H 7.989521 6.769606 7.381996 9.192512 11.158748 46 H 5.410902 4.803222 4.449673 5.924729 9.460673 47 H 9.690114 8.521458 8.767016 10.624908 13.251737 48 H 7.718288 7.075767 6.508693 7.981303 11.877472 41 42 43 44 45 41 H 0.000000 42 H 6.127835 0.000000 43 H 10.392873 7.468869 0.000000 44 H 5.468303 4.156283 9.291935 0.000000 45 H 11.550396 9.158421 2.244364 10.207906 0.000000 46 H 8.378412 8.120453 4.776496 7.796850 4.282069 47 H 13.082084 11.137534 4.688862 11.499890 2.448300 48 H 10.402206 10.322459 6.323701 9.440325 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068617386 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670455351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2562. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2562. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3328 2777. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000640 -0.000003333 -0.000002013 2 9 0.000000400 -0.000003333 -0.000000832 3 9 0.000000123 0.000000007 -0.000000514 4 8 -0.000000214 0.000001360 0.000000658 5 7 -0.000000441 -0.000001772 0.000002960 6 7 0.000000347 0.000000114 -0.000001347 7 7 -0.000000826 -0.000000158 0.000003998 8 7 -0.000000961 -0.000002157 0.000005013 9 7 -0.000000386 0.000004826 0.000000361 10 6 0.000000016 -0.000000287 -0.000000010 11 6 0.000000424 -0.000000580 -0.000001824 12 6 -0.000000208 -0.000001806 0.000001312 13 6 0.000000024 -0.000000219 -0.000000134 14 6 0.000000611 0.000001003 -0.000003102 15 6 0.000000450 -0.000001002 -0.000001736 16 6 0.000000212 -0.000001754 -0.000000544 17 6 -0.000000118 0.000001403 0.000000168 18 6 0.000000326 -0.000000671 -0.000001418 19 6 0.000000308 -0.000001703 -0.000000660 20 6 -0.000000122 0.000001502 0.000000025 21 6 -0.000000602 -0.000002848 0.000003638 22 6 0.000000546 -0.000002421 -0.000001698 23 6 0.000000065 -0.000000054 -0.000000430 24 6 0.000000142 0.000000481 -0.000000963 25 6 -0.000001151 -0.000000554 0.000005218 26 6 0.000000219 -0.000000193 -0.000001032 27 6 -0.000000045 0.000002323 -0.000000576 28 6 0.000000103 0.000000908 -0.000000628 29 6 -0.000000239 0.000003439 -0.000000264 30 6 -0.000000115 0.000002740 -0.000000277 31 6 -0.000000252 0.000003906 0.000000069 32 1 0.000000641 -0.000001807 -0.000002389 33 1 -0.000000256 -0.000001625 0.000001650 34 1 0.000000046 -0.000003162 0.000000790 35 1 0.000000421 0.000002199 -0.000002591 36 1 0.000000604 0.000001337 -0.000003181 37 1 0.000000910 0.000000722 -0.000004421 38 1 -0.000000510 0.000001421 0.000001909 39 1 -0.000000283 0.000002603 0.000000471 40 1 0.000000404 -0.000002922 -0.000001017 41 1 -0.000000236 0.000002764 0.000000235 42 1 -0.000000382 -0.000004206 0.000003113 43 1 0.000000599 -0.000003400 -0.000001668 44 1 -0.000001367 0.000000412 0.000006229 45 1 0.000000404 -0.000001596 -0.000001344 46 1 -0.000000057 0.000002859 -0.000000546 47 1 0.000000128 0.000000374 -0.000000719 48 1 -0.000000341 0.000004863 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000022 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.05D-11 DEPred=-3.84D-12 R= 5.34D+00 Trust test= 5.34D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-9.88831305D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27492 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18638 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06999 -0.00000 0.00000 -0.00004 -0.00004 -3.07003 D90 0.07130 -0.00000 0.00000 -0.00004 -0.00004 0.07126 D91 0.07360 -0.00000 0.00000 -0.00004 -0.00004 0.07355 D92 -3.06830 -0.00000 0.00000 -0.00004 -0.00004 -3.06834 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 -0.00000 0.00740 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-6.408424D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564431 2.599779 2 9 0 -3.557543 -0.955197 1.729969 3 9 0 -6.923253 -0.957184 -1.512644 4 8 0 -0.782795 0.323015 -1.210285 5 7 0 -2.190475 1.985943 0.815538 6 7 0 1.565189 -1.041342 0.233708 7 7 0 -1.982638 2.729250 -0.292321 8 7 0 -3.806296 3.454635 0.810992 9 7 0 8.667003 0.761039 -1.745555 10 6 0 -1.503977 -0.181570 -0.113330 11 6 0 -0.863019 -1.542982 0.272752 12 6 0 -1.380918 0.814006 1.059677 13 6 0 -2.968598 -0.394084 -0.487067 14 6 0 -0.774502 -2.470714 -0.935637 15 6 0 0.493436 -1.360964 0.887048 16 6 0 -3.929607 -0.773105 0.443007 17 6 0 -3.407208 -0.213344 -1.795955 18 6 0 2.658349 -0.932582 1.061960 19 6 0 -5.260547 -0.969038 0.133873 20 6 0 -4.733950 -0.399450 -2.159452 21 6 0 -3.286277 2.421626 1.449540 22 6 0 2.399022 -1.179759 2.382814 23 6 0 -5.637144 -0.774504 -1.182859 24 6 0 3.955751 -0.572924 0.480571 25 6 0 -2.976684 3.597026 -0.247152 26 6 0 5.120963 -0.528720 1.253751 27 6 0 4.036980 -0.265440 -0.881515 28 6 0 6.333024 -0.185305 0.687631 29 6 0 5.244344 0.078597 -1.459332 30 6 0 6.401073 0.120845 -0.675771 31 6 0 7.651087 0.474195 -1.265735 32 1 0 -1.516353 -1.984671 1.025798 33 1 0 -0.338588 1.115786 1.145179 34 1 0 -1.705201 0.377041 1.998917 35 1 0 -0.101483 -2.047686 -1.677018 36 1 0 -1.756169 -2.607086 -1.386157 37 1 0 -0.393834 -3.444388 -0.632694 38 1 0 -1.026781 1.259139 -1.300728 39 1 0 -2.679453 0.074522 -2.539656 40 1 0 -5.971759 -1.258714 0.891672 41 1 0 -5.066920 -0.258366 -3.176677 42 1 0 -3.653715 1.967985 2.354734 43 1 0 3.073733 -1.158484 3.221083 44 1 0 -3.098688 4.356356 -1.001203 45 1 0 5.086040 -0.768855 2.306780 46 1 0 3.137227 -0.299706 -1.477152 47 1 0 7.227844 -0.154820 1.291985 48 1 0 5.298197 0.315226 -2.512080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433320 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518675 4.240064 6.279773 0.000000 5 N 4.941227 3.369771 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666630 3.075649 4.858806 7 N 5.852289 4.488332 6.284001 2.841170 1.350205 8 N 7.008612 4.511431 5.880378 4.799392 2.183564 9 N 9.328493 12.824362 15.686383 9.475076 11.222496 10 C 3.786668 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384906 3.809208 12 C 3.543400 2.883933 6.361716 2.398238 1.445137 13 C 4.970094 2.361557 4.124099 2.411433 2.822549 14 C 3.954061 4.140962 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210163 1.351983 3.580555 3.719849 3.282637 17 C 6.197011 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251725 9.921507 4.310580 5.664769 19 C 6.520914 2.334081 2.340032 4.850404 4.315312 20 C 7.351537 4.101266 2.349995 4.127287 4.583659 21 C 5.785904 3.399287 5.780872 4.212631 1.338865 22 C 1.710317 5.996441 10.105887 5.029180 5.791503 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626055 11.066766 5.110335 6.666041 25 C 6.972038 4.996912 6.157736 4.057082 2.083992 26 C 4.692397 8.702019 12.365261 6.453781 7.744204 27 C 4.963131 8.060546 11.000162 4.866683 6.835929 28 C 6.063433 9.975096 13.459789 7.382098 8.796632 29 C 6.277312 9.418789 12.211720 6.037232 8.005595 30 C 6.748423 10.301431 13.394035 7.206562 8.917247 31 C 8.171207 11.689773 14.646543 8.435420 10.172189 32 H 2.788453 2.392098 6.060857 3.295995 4.032917 33 H 3.236865 3.872030 7.397232 2.524681 2.072516 34 H 3.184685 2.297469 6.429564 3.339570 2.055345 35 H 4.386794 4.974479 6.910337 2.510428 5.181398 36 H 4.820707 3.960293 5.425581 3.092552 5.111946 37 H 3.909471 4.667687 7.042288 3.831218 5.900321 38 H 5.131450 4.526937 6.302808 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892295 40 H 6.938942 2.573578 2.603267 5.817683 4.983142 41 H 8.298888 5.180634 2.589078 4.749571 5.408201 42 H 5.648163 2.990747 5.848342 4.863894 2.123798 43 H 2.442509 6.799895 11.062931 6.058438 6.586802 44 H 7.925268 5.990195 6.566779 4.655632 3.121579 45 H 4.421378 8.664812 12.603436 6.928575 7.922146 46 H 4.892390 7.452197 10.082004 3.978137 6.234183 47 H 6.760357 10.823909 14.448643 8.405951 9.670295 48 H 7.097905 9.901166 12.328088 6.218778 8.363286 6 7 8 9 10 6 N 0.000000 7 N 5.203955 0.000000 8 N 7.028507 2.251491 0.000000 9 N 7.589586 10.927058 13.014399 0.000000 10 C 3.206154 2.955339 4.401935 10.344153 0.000000 11 C 2.479790 4.452507 5.824839 10.010164 1.553489 12 C 3.578280 2.420356 3.594054 10.432298 1.543457 13 C 4.636128 3.281045 4.147208 11.760327 1.526419 14 C 2.980709 5.377088 6.881297 10.012103 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526141 16 C 5.505319 4.074050 4.245515 12.877033 2.557949 17 C 5.434137 3.598496 4.517689 12.113567 2.540576 18 C 1.375802 6.064805 7.816796 6.845028 4.389793 19 C 6.826849 4.960208 4.705552 14.159875 3.846171 20 C 6.768928 4.565595 4.953589 13.457473 3.829727 21 C 6.083347 2.197314 1.321087 12.483873 3.520765 22 C 2.309349 6.452569 7.902797 7.752271 4.739253 23 C 7.345165 5.140502 5.021260 14.397330 4.310282 24 C 2.448499 6.838581 8.750988 5.378753 5.505862 25 C 6.509553 1.320303 1.352110 12.077395 4.057655 26 C 3.734542 7.966547 9.785659 4.820136 6.773423 27 C 2.820550 6.749158 8.844237 4.820511 5.594583 28 C 4.865296 8.865956 10.773588 3.501916 7.877826 29 C 4.202003 7.785702 9.923008 3.501749 6.886163 30 C 5.056047 8.788483 10.840434 2.586257 7.930802 31 C 6.448515 9.941905 12.019462 1.159565 9.250582 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018003 2.715249 4.196057 9.464822 2.150606 34 H 3.977841 3.295395 3.911182 11.034090 2.194111 35 H 2.727893 5.317448 7.084587 9.207605 2.809715 36 H 4.013345 5.451994 6.765718 10.959742 2.750784 37 H 3.219170 6.383883 7.831069 10.051011 3.485418 38 H 3.790120 2.022814 4.123745 9.716759 1.926986 39 H 5.191694 3.547344 4.890990 11.394909 2.708208 40 H 7.568735 5.763574 5.187619 15.010920 4.704396 41 H 7.498576 5.172828 5.592589 13.845863 4.699421 42 H 6.386842 3.221634 2.148615 13.041058 3.915775 43 H 3.348707 7.281852 8.626947 7.722482 5.747008 44 H 7.239605 2.096557 2.144263 12.325252 4.891236 45 H 4.094908 8.304112 9.957354 5.620079 7.044868 46 H 2.438929 6.065593 8.218467 5.636988 4.838879 47 H 5.828510 9.780637 11.619456 3.483766 8.844225 48 H 4.828559 7.985325 10.187762 3.483556 7.229826 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538415 3.649100 1.392205 3.573095 4.871402 18 C 3.659982 4.400711 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712472 4.803966 2.431742 4.633043 6.126274 21 C 4.793237 2.523257 3.432140 5.994420 5.376860 22 C 3.901949 4.473672 6.137169 4.769689 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919832 5.544275 6.993920 5.289854 3.574053 25 C 5.581895 3.464025 3.998322 6.491617 6.157094 26 C 6.148100 6.641916 8.275843 6.581890 4.716048 27 C 5.193692 5.855515 7.017853 5.293064 4.109099 28 C 7.334743 7.787294 9.377829 7.640356 5.960095 29 C 6.552062 7.126032 8.283787 6.557420 5.490806 30 C 7.512326 8.003227 9.385707 7.633649 6.287951 31 C 8.884028 9.332745 10.683536 8.931518 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517205 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897208 2.125164 3.560891 4.885709 40 H 5.153940 5.039863 3.415770 5.640876 6.466006 41 H 5.587628 5.716930 3.413998 5.323682 6.974750 42 H 4.944645 2.859099 3.758269 6.230446 5.516781 43 H 4.933408 5.329757 7.130529 5.814567 3.485205 44 H 6.436098 4.443669 4.779952 7.212144 7.011176 45 H 6.334654 6.773645 8.533653 6.910539 4.843371 46 H 4.539810 5.299952 6.186297 4.506456 3.702072 47 H 8.272115 8.666220 10.353245 8.623410 6.853539 48 H 7.012047 7.590574 8.540708 6.864715 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410760 4.182216 6.836630 4.138275 4.804066 22 C 6.631724 7.218613 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715247 1.466499 9.231320 9.083541 25 C 4.525752 4.135585 7.347429 5.119585 4.766203 26 C 9.090096 9.062553 2.502870 10.451018 10.430052 27 C 8.091885 7.500323 2.474429 9.379237 8.864553 28 C 10.282361 10.051921 3.768525 11.633219 11.429333 29 C 9.407745 8.663018 3.750569 10.676543 10.014242 30 C 10.429466 9.877695 4.258803 11.740390 11.245477 31 C 11.772342 11.092327 5.685474 13.067216 12.447937 32 H 2.762486 3.830825 4.305385 3.980707 4.797049 33 H 4.117811 4.453457 3.631028 5.440121 5.704010 34 H 2.948164 4.200766 4.651190 4.234478 5.202720 35 H 4.557806 3.782429 4.045014 5.573037 4.940564 36 H 3.381295 2.936641 5.318384 4.156243 3.786663 37 H 4.560107 4.568725 4.300796 5.513609 5.517177 38 H 3.949307 2.842514 4.895520 4.994760 4.151075 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353265 4.695443 7.065883 4.017491 5.210521 43 H 7.544070 8.250246 2.210291 8.889712 9.512424 44 H 5.393286 4.648545 8.085356 5.858486 5.160747 45 H 9.206278 9.448613 2.733142 10.574189 10.794253 46 H 7.338342 6.552765 2.660253 8.577064 7.901323 47 H 11.206772 11.074435 4.640916 12.568376 12.452179 48 H 9.750352 8.750788 4.615147 10.960724 10.063751 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761443 8.801035 0.000000 24 C 7.896405 2.531834 9.738135 0.000000 25 C 2.087146 7.657193 5.202294 8.122605 0.000000 26 C 8.912047 3.017880 11.033329 1.399100 9.211209 27 C 8.141514 3.764934 9.692194 1.398722 8.031970 28 C 9.995377 4.397608 12.129749 2.417550 10.092101 29 C 9.312509 4.943824 10.918378 2.418300 9.024080 30 C 10.181125 5.202204 12.082113 2.792497 10.010488 31 C 11.436396 6.605427 13.347029 4.219188 11.123808 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780975 6.088320 4.662059 3.880037 34 H 2.642337 4.406320 5.187478 5.937524 4.126717 35 H 6.316093 4.846448 5.701642 4.826103 6.494156 36 H 5.972466 5.788611 4.296702 6.344172 6.424795 37 H 6.863822 4.692747 5.909591 5.329499 7.510078 38 H 3.744420 5.590423 5.040341 5.599563 3.221469 39 H 4.668064 7.182955 3.362987 7.318941 4.213307 40 H 4.589982 8.502924 2.156410 9.959658 5.817698 41 H 5.635151 9.353993 2.137023 9.740791 5.274017 42 H 1.077115 6.822368 4.895895 8.238488 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441035 44 H 3.128021 8.504408 5.727345 8.732615 1.077061 45 H 9.000541 2.719318 11.276714 2.156614 9.517931 46 H 7.565222 4.027254 8.792134 2.139464 7.353728 47 H 10.826340 5.055485 13.115516 3.397027 10.980786 48 H 9.686308 5.882192 11.069599 3.398077 9.185519 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702884 5.016062 6.812679 6.247269 7.051865 34 H 6.926196 6.456185 8.163870 7.768187 8.539981 35 H 6.178237 4.575599 7.103726 5.757285 6.927356 36 H 7.653997 6.268855 8.694865 7.498361 8.630577 37 H 6.517115 5.458913 7.590488 6.699537 7.673558 38 H 6.893226 5.304881 7.759299 6.383247 7.540510 39 H 8.694846 6.926434 9.576411 7.997104 9.269961 40 H 11.122612 10.213014 12.353200 11.537616 12.547790 41 H 11.112819 9.388760 12.037315 10.458727 11.743645 42 H 9.189161 8.637610 10.351370 9.863688 10.662770 43 H 2.908289 4.307747 4.241278 5.305488 5.281415 44 H 9.824024 8.502534 10.603586 9.386974 10.406292 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370129 3.318766 0.000000 34 H 9.909971 2.561310 1.772637 0.000000 35 H 8.162805 3.051400 4.246006 4.686546 0.000000 36 H 9.899761 2.502486 4.719848 4.512908 1.770738 37 H 8.970885 2.478189 4.894800 4.821658 1.768292 38 H 8.713366 4.021779 2.544921 3.482242 3.454397 39 H 10.416462 4.278498 4.487972 4.651810 3.448745 40 H 13.901055 4.516154 6.118426 4.701617 6.456066 41 H 12.881616 5.766060 6.551630 6.204166 5.486912 42 H 11.964020 4.685923 3.630336 2.540554 6.708129 43 H 6.614329 5.154683 4.596261 5.166211 5.904581 44 H 11.432358 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834524 5.858991 6.894115 6.664567 46 H 4.584599 5.546140 4.578376 5.999180 3.685733 47 H 2.667719 8.937571 7.673779 8.976743 8.131233 48 H 2.667347 8.015248 6.766815 8.330696 5.952918 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061705 4.609044 2.381089 0.000000 40 H 4.977731 6.181756 5.966491 4.938706 0.000000 41 H 4.436611 6.201638 4.705818 2.493313 4.286128 42 H 6.206949 6.988944 4.556935 5.337550 4.233847 43 H 6.830305 5.665772 6.565508 8.234414 9.341153 44 H 7.102117 8.264601 3.738351 4.569102 6.585327 45 H 7.989537 6.769638 7.381968 9.192503 11.158737 46 H 5.410879 4.803179 4.449729 5.924756 9.460690 47 H 9.690125 8.521479 8.766999 10.624905 13.251730 48 H 7.718270 7.075733 6.508740 7.981328 11.877488 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392872 7.468864 0.000000 44 H 5.468298 4.156283 9.291928 0.000000 45 H 11.550390 9.158380 2.244357 10.207855 0.000000 46 H 8.378432 8.120509 4.776499 7.796927 4.282069 47 H 13.082082 11.137507 4.688858 11.499855 2.448300 48 H 10.402228 10.322511 6.323703 9.440400 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066103240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667941205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3313. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3391 3103. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2394 756. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000790 -0.000003115 -0.000002139 2 9 0.000000412 -0.000003350 -0.000000788 3 9 0.000000104 0.000000010 -0.000000534 4 8 -0.000000268 0.000001429 0.000000592 5 7 -0.000000564 -0.000001596 0.000002814 6 7 0.000000223 0.000000191 -0.000001634 7 7 -0.000000969 -0.000000295 0.000004041 8 7 -0.000001049 -0.000002079 0.000005114 9 7 -0.000000485 0.000004808 0.000000411 10 6 0.000000005 -0.000000288 0.000000097 11 6 0.000000473 -0.000000637 -0.000001879 12 6 -0.000000169 -0.000001761 0.000001390 13 6 0.000000077 -0.000000217 -0.000000150 14 6 0.000000583 0.000001015 -0.000003068 15 6 0.000000249 -0.000001173 -0.000001557 16 6 0.000000266 -0.000001703 -0.000000584 17 6 -0.000000134 0.000001398 0.000000154 18 6 0.000000468 -0.000000651 -0.000000976 19 6 0.000000191 -0.000001708 -0.000000735 20 6 -0.000000093 0.000001499 0.000000032 21 6 -0.000000475 -0.000003087 0.000003716 22 6 0.000000440 -0.000002590 -0.000001609 23 6 0.000000136 -0.000000061 -0.000000359 24 6 0.000000207 0.000000513 -0.000001028 25 6 -0.000000891 -0.000000579 0.000005099 26 6 0.000000336 -0.000000194 -0.000001015 27 6 -0.000000025 0.000002362 -0.000000640 28 6 0.000000048 0.000000894 -0.000000716 29 6 -0.000000140 0.000003478 -0.000000229 30 6 -0.000000194 0.000002719 -0.000000193 31 6 -0.000000119 0.000003928 -0.000000007 32 1 0.000000647 -0.000001813 -0.000002373 33 1 -0.000000256 -0.000001647 0.000001647 34 1 0.000000045 -0.000003165 0.000000779 35 1 0.000000418 0.000002207 -0.000002604 36 1 0.000000597 0.000001329 -0.000003193 37 1 0.000000916 0.000000717 -0.000004426 38 1 -0.000000497 0.000001428 0.000001886 39 1 -0.000000274 0.000002602 0.000000471 40 1 0.000000431 -0.000002917 -0.000001004 41 1 -0.000000238 0.000002759 0.000000248 42 1 -0.000000424 -0.000004200 0.000003087 43 1 0.000000562 -0.000003418 -0.000001761 44 1 -0.000001405 0.000000473 0.000006194 45 1 0.000000386 -0.000001629 -0.000001353 46 1 -0.000000116 0.000002880 -0.000000566 47 1 0.000000127 0.000000346 -0.000000732 48 1 -0.000000348 0.000004887 0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006194 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000042 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -1.36D-12 DEPred=-6.41D-12 R= 2.13D-01 Trust test= 2.13D-01 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-2.47853579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23646 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27492 0.00000 0.00000 0.00001 0.00001 -2.27491 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18638 0.00000 0.00000 0.00001 0.00001 -0.18637 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07003 0.00000 0.00000 0.00005 0.00005 -3.06998 D90 0.07126 0.00000 0.00000 0.00005 0.00005 0.07132 D91 0.07355 0.00000 0.00000 0.00006 0.00006 0.07361 D92 -3.06834 0.00000 0.00000 0.00006 0.00006 -3.06828 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.317529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746711 -1.564435 2.599789 2 9 0 -3.557545 -0.955178 1.729974 3 9 0 -6.923251 -0.957188 -1.512643 4 8 0 -0.782792 0.323000 -1.210288 5 7 0 -2.190470 1.985946 0.815522 6 7 0 1.565186 -1.041342 0.233718 7 7 0 -1.982633 2.729243 -0.292344 8 7 0 -3.806282 3.454646 0.810970 9 7 0 8.666987 0.761068 -1.745559 10 6 0 -1.503975 -0.181575 -0.113329 11 6 0 -0.863021 -1.542985 0.272764 12 6 0 -1.380914 0.814010 1.059669 13 6 0 -2.968596 -0.394089 -0.487066 14 6 0 -0.774505 -2.470728 -0.935618 15 6 0 0.493435 -1.360966 0.887058 16 6 0 -3.929607 -0.773097 0.443010 17 6 0 -3.407203 -0.213361 -1.795957 18 6 0 2.658348 -0.932585 1.061968 19 6 0 -5.260548 -0.969030 0.133876 20 6 0 -4.733945 -0.399467 -2.159454 21 6 0 -3.286267 2.421639 1.449524 22 6 0 2.399024 -1.179766 2.382821 23 6 0 -5.637142 -0.774508 -1.182858 24 6 0 3.955748 -0.572924 0.480576 25 6 0 -2.976672 3.597025 -0.247179 26 6 0 5.120974 -0.528784 1.253739 27 6 0 4.036960 -0.265371 -0.881496 28 6 0 6.333032 -0.185361 0.687617 29 6 0 5.244320 0.078674 -1.459315 30 6 0 6.401063 0.120860 -0.675770 31 6 0 7.651074 0.474217 -1.265737 32 1 0 -1.516356 -1.984667 1.025812 33 1 0 -0.338584 1.115787 1.145169 34 1 0 -1.705199 0.377053 1.998913 35 1 0 -0.101487 -2.047706 -1.677003 36 1 0 -1.756173 -2.607102 -1.386136 37 1 0 -0.393837 -3.444399 -0.632668 38 1 0 -1.026777 1.259123 -1.300740 39 1 0 -2.679447 0.074495 -2.539660 40 1 0 -5.971761 -1.258696 0.891677 41 1 0 -5.066914 -0.258393 -3.176681 42 1 0 -3.653705 1.968007 2.354722 43 1 0 3.073736 -1.158489 3.221089 44 1 0 -3.098675 4.356350 -1.001235 45 1 0 5.086064 -0.768978 2.306755 46 1 0 3.137196 -0.299589 -1.477119 47 1 0 7.227862 -0.154926 1.291957 48 1 0 5.298161 0.315357 -2.512051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433327 0.000000 3 F 8.724057 4.673601 0.000000 4 O 4.518681 4.240063 6.279772 0.000000 5 N 4.941239 3.369767 6.040001 2.975038 0.000000 6 N 2.557698 5.337470 8.666627 3.075644 4.858798 7 N 5.852300 4.488327 6.283997 2.841169 1.350205 8 N 7.008623 4.511429 5.880388 4.799394 2.183564 9 N 9.328493 12.824352 15.686369 9.475059 11.222469 10 C 3.786674 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119206 6.344859 2.384907 3.809207 12 C 3.543410 2.883931 6.361716 2.398239 1.445137 13 C 4.970099 2.361557 4.124099 2.411432 2.822548 14 C 3.954057 4.140964 6.358525 2.807210 4.993334 15 C 1.743271 4.157597 7.805693 2.977140 4.290720 16 C 5.210169 1.351983 3.580555 3.719848 3.282634 17 C 6.197014 3.606257 3.605016 2.741938 3.624530 18 C 2.533473 6.251726 9.921506 4.310579 5.664768 19 C 6.520919 2.334081 2.340032 4.850404 4.315310 20 C 7.351540 4.101266 2.349995 4.127286 4.583661 21 C 5.785914 3.399285 5.780880 4.212633 1.338865 22 C 1.710317 5.996446 10.105889 5.029184 5.791512 23 C 7.462303 3.583567 1.340227 4.976945 4.846976 24 C 3.971408 7.626054 11.066762 5.110329 6.666033 25 C 6.972049 4.996909 6.157738 4.057084 2.083992 26 C 4.692398 8.702029 12.365265 6.453791 7.744231 27 C 4.963129 8.060529 11.000145 4.866652 6.835874 28 C 6.063434 9.975101 13.459789 7.382102 8.796648 29 C 6.277310 9.418771 12.211702 6.037201 8.005540 30 C 6.748423 10.301425 13.394025 7.206549 8.917227 31 C 8.171207 11.689765 14.646530 8.435404 10.172165 32 H 2.788453 2.392100 6.060857 3.295996 4.032916 33 H 3.236877 3.872029 7.397232 2.524681 2.072517 34 H 3.184695 2.297467 6.429565 3.339570 2.055345 35 H 4.386792 4.974480 6.910334 2.510428 5.181397 36 H 4.820703 3.960295 5.425580 3.092554 5.111947 37 H 3.909462 4.667692 7.042288 3.831218 5.900321 38 H 5.131459 4.526936 6.302805 0.971615 2.522105 39 H 6.390508 4.478958 4.486537 2.329438 3.892298 40 H 6.938947 2.573578 2.603267 5.817682 4.983138 41 H 8.298890 5.180633 2.589078 4.749570 5.408204 42 H 5.648173 2.990747 5.848352 4.863896 2.123798 43 H 2.442510 6.799901 11.062934 6.058443 6.586812 44 H 7.925279 5.990191 6.566780 4.655634 3.121579 45 H 4.421380 8.664833 12.603447 6.928599 7.922204 46 H 4.892385 7.452168 10.081979 3.978081 6.234091 47 H 6.760360 10.823922 14.448648 8.405964 9.670331 48 H 7.097903 9.901140 12.328062 6.218732 8.363205 6 7 8 9 10 6 N 0.000000 7 N 5.203947 0.000000 8 N 7.028499 2.251491 0.000000 9 N 7.589585 10.927028 13.014363 0.000000 10 C 3.206149 2.955338 4.401938 10.344139 0.000000 11 C 2.479790 4.452506 5.824841 10.010161 1.553489 12 C 3.578273 2.420356 3.594054 10.432278 1.543457 13 C 4.636124 3.281042 4.147213 11.760313 1.526419 14 C 2.980712 5.377087 6.881301 10.012107 2.539391 15 C 1.295247 4.924602 6.456274 8.845375 2.526140 16 C 5.505317 4.074045 4.245518 12.877021 2.557949 17 C 5.434132 3.598496 4.517700 12.113551 2.540576 18 C 1.375802 6.064804 7.816793 6.845028 4.389792 19 C 6.826847 4.960203 4.705556 14.159863 3.846171 20 C 6.768924 4.565594 4.953602 13.457457 3.829727 21 C 6.083339 2.197314 1.321087 12.483843 3.520767 22 C 2.309349 6.452579 7.902804 7.752272 4.739257 23 C 7.345162 5.140498 5.021269 14.397316 4.310281 24 C 2.448498 6.838573 8.750977 5.378753 5.505857 25 C 6.509546 1.320303 1.352110 12.077359 4.057656 26 C 3.734540 7.966576 9.785687 4.820136 6.773432 27 C 2.820549 6.749097 8.844175 4.820511 5.594557 28 C 4.865294 8.865975 10.773605 3.501916 7.877830 29 C 4.202002 7.785640 9.922943 3.501749 6.886138 30 C 5.056045 8.788460 10.840407 2.586257 7.930791 31 C 6.448513 9.941878 12.019430 1.159565 9.250570 32 H 3.318611 4.916899 5.905594 10.905046 2.132823 33 H 3.017994 2.715250 4.196056 9.464800 2.150606 34 H 3.977835 3.295395 3.911182 11.034073 2.194111 35 H 2.727897 5.317446 7.084589 9.207608 2.809714 36 H 4.013347 5.451994 6.765724 10.959745 2.750786 37 H 3.219174 6.383882 7.831073 10.051020 3.485418 38 H 3.790115 2.022813 4.123747 9.716737 1.926986 39 H 5.191688 3.547346 4.891002 11.394891 2.708207 40 H 7.568734 5.763568 5.187621 15.010910 4.704396 41 H 7.498572 5.172828 5.592603 13.845845 4.699421 42 H 6.386835 3.221634 2.148615 13.041029 3.915778 43 H 3.348707 7.281864 8.626955 7.722483 5.747012 44 H 7.239598 2.096558 2.144263 12.325213 4.891238 45 H 4.094905 8.304176 9.957419 5.620080 7.044889 46 H 2.438929 6.065489 8.218365 5.636988 4.838835 47 H 5.828508 9.780678 11.619497 3.483766 8.844237 48 H 4.828559 7.985230 10.187664 3.483556 7.229790 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482215 0.000000 16 C 3.166333 3.065128 1.390048 3.838910 4.483979 17 C 3.538414 3.649101 1.392205 3.573092 4.871401 18 C 3.659982 4.400709 5.861057 4.259192 2.213810 19 C 4.436999 4.368968 2.443189 4.850102 5.816288 20 C 4.712470 4.803967 2.431742 4.633040 6.126273 21 C 4.793238 2.523257 3.432145 5.994423 5.376859 22 C 3.901949 4.473679 6.137172 4.769687 2.429282 23 C 5.049913 5.066339 2.783879 5.155921 6.497111 24 C 4.919831 5.544267 6.993915 5.289855 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148098 6.641936 8.275849 6.581877 4.716047 27 C 5.193691 5.855472 7.017831 5.293083 4.109098 28 C 7.334741 7.787306 9.377831 7.640346 5.960094 29 C 6.552060 7.125990 8.283765 6.557436 5.490805 30 C 7.512324 8.003211 9.385696 7.633651 6.287950 31 C 8.884025 9.332727 10.683523 8.931521 7.696378 32 H 1.090418 2.802156 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015115 35 H 2.153199 4.161217 3.517202 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727180 38 H 3.217847 2.427977 2.676908 3.756161 3.736626 39 H 3.718249 3.897209 2.125164 3.560887 4.885706 40 H 5.153941 5.039862 3.415770 5.640877 6.466006 41 H 5.587626 5.716931 3.413997 5.323679 6.974749 42 H 4.944647 2.859099 3.758275 6.230449 5.516780 43 H 4.933408 5.329765 7.130533 5.814564 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334652 6.773690 8.533669 6.910514 4.843369 46 H 4.539808 5.299879 6.186261 4.506493 3.702071 47 H 8.272113 8.666246 10.353254 8.623393 6.853538 48 H 7.012046 7.590513 8.540675 6.864742 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743585 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410762 4.182225 6.836627 4.138279 4.804075 22 C 6.631728 7.218615 1.368576 7.985687 8.492372 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715241 1.466499 9.231317 9.083536 25 C 4.525750 4.135591 7.347428 5.119584 4.766210 26 C 9.090104 9.062557 2.502870 10.451024 10.430055 27 C 8.091866 7.500301 2.474429 9.379220 8.864533 28 C 10.282365 10.051920 3.768525 11.633222 11.429332 29 C 9.407726 8.662994 3.750569 10.676525 10.014220 30 C 10.429457 9.877683 4.258802 11.740381 11.245465 31 C 11.772332 11.092313 5.685474 13.067206 12.447922 32 H 2.762488 3.830824 4.305385 3.980708 4.797047 33 H 4.117810 4.453458 3.631027 5.440120 5.704011 34 H 2.948164 4.200768 4.651189 4.234478 5.202721 35 H 4.557805 3.782424 4.045015 5.573036 4.940559 36 H 3.381297 2.936639 5.318385 4.156244 3.786661 37 H 4.560110 4.568722 4.300795 5.513612 5.517176 38 H 3.949305 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517515 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837440 3.391502 1.079592 42 H 3.353270 4.695452 7.065880 4.017497 5.210532 43 H 7.544075 8.250249 2.210290 8.889717 9.512426 44 H 5.393285 4.648551 8.085355 5.858484 5.160753 45 H 9.206296 9.448626 2.733142 10.574204 10.794264 46 H 7.338311 6.552729 2.660252 8.577037 7.901293 47 H 11.206782 11.074441 4.640916 12.568385 12.452184 48 H 9.750324 8.750754 4.615147 10.960698 10.063719 21 22 23 24 25 21 C 0.000000 22 C 6.794387 0.000000 23 C 4.761450 8.801037 0.000000 24 C 7.896395 2.531834 9.738130 0.000000 25 C 2.087147 7.657202 5.202297 8.122595 0.000000 26 C 8.912072 3.017883 11.033333 1.399100 9.211239 27 C 8.141458 3.764933 9.692176 1.398722 8.031906 28 C 9.995392 4.397611 12.129749 2.417550 10.092120 29 C 9.312451 4.943824 10.918359 2.418300 9.024012 30 C 10.181101 5.202204 12.082102 2.792497 10.010462 31 C 11.436369 6.605427 13.347017 4.219188 11.123776 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238320 3.780984 6.088320 4.662051 3.880037 34 H 2.642336 4.406326 5.187478 5.937518 4.126717 35 H 6.316094 4.846447 5.701639 4.826105 6.494157 36 H 5.972470 5.788608 4.296701 6.344173 6.424798 37 H 6.863824 4.692740 5.909591 5.329500 7.510079 38 H 3.744421 5.590431 5.040339 5.599557 3.221470 39 H 4.668073 7.182956 3.362987 7.318934 4.213316 40 H 4.589983 8.502928 2.156410 9.959655 5.817695 41 H 5.635162 9.353995 2.137022 9.740784 5.274025 42 H 1.077115 6.822374 4.895905 8.238478 3.143558 43 H 7.510353 1.076282 9.768397 2.937898 8.441045 44 H 3.128021 8.504417 5.727346 8.732605 1.077061 45 H 9.000600 2.719323 11.276726 2.156613 9.517997 46 H 7.565131 4.027251 8.792107 2.139464 7.353621 47 H 10.826376 5.055488 13.115522 3.397027 10.980829 48 H 9.686222 5.882190 11.069571 3.398077 9.185415 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782963 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798948 6.118261 8.060073 7.492661 8.367446 33 H 5.702909 5.016010 6.812694 6.247220 7.051847 34 H 6.926215 6.456148 8.163881 7.768152 8.539968 35 H 6.178226 4.575619 7.103717 5.757303 6.927359 36 H 7.653985 6.268872 8.694855 7.498376 8.630579 37 H 6.517092 5.458946 7.590471 6.699568 7.673565 38 H 6.893244 5.304836 7.759309 6.383202 7.540493 39 H 8.694848 6.926409 9.576409 7.997077 9.269946 40 H 11.122618 10.212999 12.353203 11.537600 12.547783 41 H 11.112821 9.388740 12.037312 10.458705 11.743632 42 H 9.189184 8.637558 10.351383 9.863636 10.662748 43 H 2.908295 4.307745 4.241282 5.305487 5.281416 44 H 9.824056 8.502466 10.603606 9.386902 10.406264 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370108 3.318766 0.000000 34 H 9.909956 2.561309 1.772638 0.000000 35 H 8.162808 3.051400 4.246006 4.686545 0.000000 36 H 9.899763 2.502486 4.719849 4.512908 1.770738 37 H 8.970893 2.478190 4.894799 4.821657 1.768292 38 H 8.713346 4.021779 2.544922 3.482243 3.454396 39 H 10.416445 4.278495 4.487973 4.651811 3.448738 40 H 13.901046 4.516155 6.118425 4.701617 6.456065 41 H 12.881601 5.766058 6.551631 6.204167 5.486906 42 H 11.963994 4.685924 3.630334 2.540553 6.708130 43 H 6.614330 5.154683 4.596271 5.166219 5.904580 44 H 11.432324 6.842597 4.767222 5.174695 7.102938 45 H 4.570286 6.834519 5.859046 6.894157 6.664545 46 H 4.584600 5.546143 4.578289 5.999119 3.685774 47 H 2.667719 8.937569 7.673810 8.976768 8.131217 48 H 2.667347 8.015249 6.766745 8.330645 5.952946 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935354 4.792709 0.000000 39 H 3.061702 4.609040 2.381089 0.000000 40 H 4.977732 6.181760 5.966488 4.938706 0.000000 41 H 4.436608 6.201635 4.705817 2.493313 4.286128 42 H 6.206953 6.988947 4.556936 5.337560 4.233852 43 H 6.830302 5.665765 6.565516 8.234416 9.341158 44 H 7.102121 8.264603 3.738352 4.569111 6.585323 45 H 7.989514 6.769594 7.382008 9.192515 11.158753 46 H 5.410910 4.803241 4.449648 5.924717 9.460665 47 H 9.690110 8.521450 8.767022 10.624909 13.251739 48 H 7.718294 7.075782 6.508672 7.981290 11.877464 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392873 7.468871 0.000000 44 H 5.468306 4.156283 9.291939 0.000000 45 H 11.550399 9.158435 2.244368 10.207925 0.000000 46 H 8.378402 8.120427 4.776494 7.796815 4.282069 47 H 13.082085 11.137541 4.688865 11.499901 2.448301 48 H 10.402196 10.322433 6.323700 9.440288 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900736 0.0620333 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4069610088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3671448079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3096. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2377. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000536 -0.000003426 -0.000001923 2 9 0.000000386 -0.000003321 -0.000000888 3 9 0.000000109 0.000000004 -0.000000516 4 8 -0.000000189 0.000001325 0.000000682 5 7 -0.000000526 -0.000001798 0.000003097 6 7 0.000000348 0.000000060 -0.000001219 7 7 -0.000000698 -0.000000094 0.000003917 8 7 -0.000000922 -0.000002311 0.000005090 9 7 -0.000000351 0.000004830 0.000000342 10 6 0.000000008 -0.000000288 -0.000000059 11 6 0.000000423 -0.000000586 -0.000001815 12 6 -0.000000195 -0.000001861 0.000001279 13 6 -0.000000032 -0.000000225 -0.000000110 14 6 0.000000627 0.000001013 -0.000003126 15 6 0.000000637 -0.000000903 -0.000001817 16 6 0.000000226 -0.000001761 -0.000000513 17 6 -0.000000095 0.000001406 0.000000186 18 6 0.000000254 -0.000000654 -0.000001701 19 6 0.000000380 -0.000001704 -0.000000601 20 6 -0.000000110 0.000001512 -0.000000004 21 6 -0.000000678 -0.000002736 0.000003612 22 6 0.000000556 -0.000002366 -0.000001705 23 6 0.000000019 -0.000000060 -0.000000449 24 6 0.000000181 0.000000483 -0.000000958 25 6 -0.000001234 -0.000000508 0.000005214 26 6 0.000000089 -0.000000204 -0.000001046 27 6 -0.000000037 0.000002302 -0.000000526 28 6 0.000000120 0.000000908 -0.000000583 29 6 -0.000000280 0.000003424 -0.000000261 30 6 -0.000000113 0.000002757 -0.000000369 31 6 -0.000000320 0.000003893 0.000000112 32 1 0.000000632 -0.000001808 -0.000002393 33 1 -0.000000241 -0.000001614 0.000001652 34 1 0.000000046 -0.000003154 0.000000779 35 1 0.000000405 0.000002186 -0.000002563 36 1 0.000000613 0.000001339 -0.000003172 37 1 0.000000904 0.000000733 -0.000004418 38 1 -0.000000516 0.000001425 0.000001923 39 1 -0.000000286 0.000002604 0.000000470 40 1 0.000000391 -0.000002925 -0.000001020 41 1 -0.000000242 0.000002766 0.000000225 42 1 -0.000000340 -0.000004174 0.000003052 43 1 0.000000643 -0.000003396 -0.000001600 44 1 -0.000001356 0.000000400 0.000006230 45 1 0.000000415 -0.000001585 -0.000001351 46 1 -0.000000015 0.000002856 -0.000000522 47 1 0.000000160 0.000000382 -0.000000705 48 1 -0.000000331 0.000004856 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000045 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -4.37D-11 DEPred=-1.32D-11 R= 3.31D+00 Trust test= 3.31D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-3.35681961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04741 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27491 -0.00000 0.00000 -0.00001 -0.00001 -2.27492 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18637 -0.00000 0.00000 -0.00001 -0.00001 -0.18638 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13943 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06998 -0.00000 0.00000 -0.00006 -0.00006 -3.07004 D90 0.07132 -0.00000 0.00000 -0.00006 -0.00006 0.07125 D91 0.07361 -0.00000 0.00000 -0.00007 -0.00007 0.07354 D92 -3.06828 -0.00000 0.00000 -0.00007 -0.00007 -3.06835 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.846642D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564428 2.599778 2 9 0 -3.557543 -0.955201 1.729967 3 9 0 -6.923253 -0.957185 -1.512646 4 8 0 -0.782796 0.323019 -1.210283 5 7 0 -2.190478 1.985943 0.815542 6 7 0 1.565190 -1.041341 0.233707 7 7 0 -1.982640 2.729252 -0.292315 8 7 0 -3.806302 3.454631 0.810996 9 7 0 8.667006 0.761030 -1.745556 10 6 0 -1.503978 -0.181568 -0.113329 11 6 0 -0.863018 -1.542980 0.272751 12 6 0 -1.380920 0.814006 1.059679 13 6 0 -2.968598 -0.394083 -0.487067 14 6 0 -0.774501 -2.470711 -0.935640 15 6 0 0.493437 -1.360962 0.887046 16 6 0 -3.929607 -0.773107 0.443006 17 6 0 -3.407208 -0.213340 -1.795955 18 6 0 2.658350 -0.932580 1.061959 19 6 0 -5.260547 -0.969041 0.133872 20 6 0 -4.733950 -0.399447 -2.159453 21 6 0 -3.286282 2.421622 1.449543 22 6 0 2.399022 -1.179756 2.382813 23 6 0 -5.637143 -0.774504 -1.182860 24 6 0 3.955752 -0.572924 0.480570 25 6 0 -2.976687 3.597026 -0.247147 26 6 0 5.120962 -0.528709 1.253753 27 6 0 4.036984 -0.265453 -0.881519 28 6 0 6.333024 -0.185296 0.687633 29 6 0 5.244348 0.078582 -1.459336 30 6 0 6.401075 0.120841 -0.675772 31 6 0 7.651090 0.474188 -1.265736 32 1 0 -1.516352 -1.984671 1.025796 33 1 0 -0.338590 1.115786 1.145182 34 1 0 -1.705202 0.377040 1.998918 35 1 0 -0.101482 -2.047681 -1.677020 36 1 0 -1.756168 -2.607082 -1.386160 37 1 0 -0.393832 -3.444385 -0.632698 38 1 0 -1.026781 1.259143 -1.300725 39 1 0 -2.679454 0.074528 -2.539655 40 1 0 -5.971759 -1.258719 0.891670 41 1 0 -5.066920 -0.258361 -3.176677 42 1 0 -3.653720 1.967979 2.354735 43 1 0 3.073733 -1.158481 3.221082 44 1 0 -3.098692 4.356357 -1.001196 45 1 0 5.086037 -0.768834 2.306784 46 1 0 3.137233 -0.299726 -1.477158 47 1 0 7.227841 -0.154803 1.291989 48 1 0 5.298204 0.315201 -2.512086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433319 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518674 4.240064 6.279774 0.000000 5 N 4.941225 3.369772 6.040002 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075650 4.858808 7 N 5.852286 4.488334 6.284002 2.841171 1.350205 8 N 7.008610 4.511430 5.880375 4.799391 2.183564 9 N 9.328494 12.824364 15.686386 9.475080 11.222504 10 C 3.786667 2.865899 5.650506 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543397 2.883933 6.361716 2.398238 1.445137 13 C 4.970094 2.361557 4.124099 2.411433 2.822549 14 C 3.954062 4.140961 6.358526 2.807209 4.993335 15 C 1.743271 4.157595 7.805693 2.977139 4.290721 16 C 5.210162 1.351983 3.580555 3.719849 3.282637 17 C 6.197011 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251725 9.921507 4.310580 5.664771 19 C 6.520913 2.334081 2.340032 4.850404 4.315313 20 C 7.351536 4.101266 2.349996 4.127287 4.583659 21 C 5.785902 3.399287 5.780870 4.212630 1.338865 22 C 1.710317 5.996441 10.105887 5.029178 5.791502 23 C 7.462299 3.583567 1.340227 4.976947 4.846976 24 C 3.971408 7.626056 11.066767 5.110336 6.666045 25 C 6.972035 4.996913 6.157735 4.057082 2.083992 26 C 4.692396 8.702018 12.365261 6.453780 7.744202 27 C 4.963132 8.060550 11.000164 4.866690 6.835941 28 C 6.063433 9.975095 13.459789 7.382097 8.796631 29 C 6.277312 9.418793 12.211723 6.037238 8.005607 30 C 6.748423 10.301433 13.394037 7.206565 8.917254 31 C 8.171208 11.689776 14.646545 8.435423 10.172197 32 H 2.788453 2.392097 6.060857 3.295995 4.032918 33 H 3.236862 3.872031 7.397232 2.524681 2.072516 34 H 3.184683 2.297469 6.429564 3.339570 2.055345 35 H 4.386795 4.974478 6.910337 2.510429 5.181399 36 H 4.820708 3.960292 5.425581 3.092552 5.111946 37 H 3.909473 4.667686 7.042287 3.831218 5.900321 38 H 5.131447 4.526938 6.302808 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329440 3.892294 40 H 6.938941 2.573578 2.603267 5.817683 4.983143 41 H 8.298888 5.180634 2.589079 4.749571 5.408200 42 H 5.648162 2.990746 5.848338 4.863893 2.123798 43 H 2.442509 6.799895 11.062930 6.058437 6.586800 44 H 7.925265 5.990196 6.566778 4.655632 3.121579 45 H 4.421377 8.664809 12.603434 6.928571 7.922137 46 H 4.892390 7.452203 10.082009 3.978148 6.234201 47 H 6.760357 10.823907 14.448642 8.405949 9.670291 48 H 7.097906 9.901171 12.328092 6.218787 8.363303 6 7 8 9 10 6 N 0.000000 7 N 5.203957 0.000000 8 N 7.028510 2.251491 0.000000 9 N 7.589587 10.927066 13.014410 0.000000 10 C 3.206155 2.955339 4.401934 10.344156 0.000000 11 C 2.479790 4.452507 5.824838 10.010165 1.553489 12 C 3.578282 2.420356 3.594053 10.432304 1.543457 13 C 4.636128 3.281046 4.147205 11.760330 1.526419 14 C 2.980708 5.377089 6.881296 10.012102 2.539391 15 C 1.295247 4.924602 6.456274 8.845377 2.526141 16 C 5.505319 4.074052 4.245514 12.877036 2.557949 17 C 5.434138 3.598497 4.517686 12.113571 2.540576 18 C 1.375802 6.064805 7.816798 6.845028 4.389794 19 C 6.826849 4.960210 4.705550 14.159877 3.846171 20 C 6.768929 4.565596 4.953586 13.457476 3.829728 21 C 6.083350 2.197314 1.321087 12.483882 3.520764 22 C 2.309349 6.452567 7.902797 7.752271 4.739252 23 C 7.345166 5.140503 5.021257 14.397333 4.310282 24 C 2.448499 6.838584 8.750992 5.378753 5.505863 25 C 6.509556 1.320303 1.352110 12.077405 4.057654 26 C 3.734542 7.966543 9.785657 4.820136 6.773422 27 C 2.820550 6.749170 8.844251 4.820512 5.594588 28 C 4.865296 8.865955 10.773589 3.501916 7.877826 29 C 4.202003 7.785715 9.923023 3.501749 6.886169 30 C 5.056047 8.788489 10.840442 2.586257 7.930804 31 C 6.448515 9.941913 12.019471 1.159565 9.250585 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018006 2.715248 4.196058 9.464829 2.150606 34 H 3.977843 3.295395 3.911182 11.034095 2.194111 35 H 2.727892 5.317449 7.084586 9.207603 2.809716 36 H 4.013344 5.451995 6.765715 10.959740 2.750784 37 H 3.219168 6.383883 7.831068 10.051008 3.485418 38 H 3.790121 2.022815 4.123744 9.716765 1.926986 39 H 5.191695 3.547344 4.890986 11.394913 2.708208 40 H 7.568735 5.763576 5.187618 15.010922 4.704396 41 H 7.498577 5.172829 5.592585 13.845866 4.699421 42 H 6.386845 3.221634 2.148615 13.041067 3.915774 43 H 3.348707 7.281850 8.626946 7.722482 5.747007 44 H 7.239608 2.096557 2.144263 12.325262 4.891236 45 H 4.094908 8.304102 9.957345 5.620079 7.044865 46 H 2.438928 6.065614 8.218487 5.636988 4.838887 47 H 5.828511 9.780632 11.619453 3.483766 8.844224 48 H 4.828559 7.985344 10.187783 3.483556 7.229833 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482215 0.000000 16 C 3.166332 3.065130 1.390048 3.838908 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659982 4.400712 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803966 2.431742 4.633043 6.126275 21 C 4.793236 2.523257 3.432139 5.994419 5.376860 22 C 3.901948 4.473671 6.137168 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919832 5.544277 6.993921 5.289853 3.574053 25 C 5.581895 3.464024 3.998322 6.491616 6.157094 26 C 6.148100 6.641914 8.275842 6.581892 4.716048 27 C 5.193692 5.855524 7.017857 5.293060 4.109099 28 C 7.334743 7.787294 9.377829 7.640356 5.960095 29 C 6.552062 7.126041 8.283792 6.557416 5.490807 30 C 7.512327 8.003232 9.385709 7.633647 6.287952 31 C 8.884028 9.332751 10.683539 8.931516 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169269 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517205 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153939 5.039863 3.415770 5.640875 6.466006 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944644 2.859099 3.758266 6.230444 5.516781 43 H 4.933408 5.329756 7.130529 5.814567 3.485204 44 H 6.436098 4.443669 4.779951 7.212144 7.011176 45 H 6.334655 6.773639 8.533650 6.910543 4.843371 46 H 4.539810 5.299967 6.186304 4.506449 3.702073 47 H 8.272115 8.666217 10.353244 8.623412 6.853539 48 H 7.012048 7.590587 8.540714 6.864709 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410759 4.182213 6.836632 4.138273 4.804063 22 C 6.631723 7.218613 1.368576 7.985683 8.492370 23 C 2.357780 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715248 1.466499 9.231320 9.083542 25 C 4.525752 4.135583 7.347430 5.119585 4.766202 26 C 9.090096 9.062553 2.502870 10.451017 10.430051 27 C 8.091888 7.500327 2.474429 9.379240 8.864556 28 C 10.282361 10.051921 3.768525 11.633219 11.429334 29 C 9.407749 8.663023 3.750569 10.676547 10.014246 30 C 10.429468 9.877698 4.258803 11.740392 11.245479 31 C 11.772344 11.092330 5.685475 13.067218 12.447939 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631030 5.440121 5.704010 34 H 2.948164 4.200766 4.651192 4.234478 5.202720 35 H 4.557806 3.782430 4.045013 5.573037 4.940564 36 H 3.381294 2.936642 5.318384 4.156242 3.786664 37 H 4.560106 4.568725 4.300795 5.513608 5.517178 38 H 3.949308 2.842515 4.895520 4.994761 4.151076 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079593 42 H 3.353263 4.695439 7.065886 4.017488 5.210517 43 H 7.544070 8.250246 2.210291 8.889712 9.512424 44 H 5.393287 4.648544 8.085357 5.858486 5.160746 45 H 9.206276 9.448611 2.733142 10.574186 10.794251 46 H 7.338348 6.552771 2.660254 8.577069 7.901329 47 H 11.206771 11.074434 4.640916 12.568375 12.452178 48 H 9.750358 8.750794 4.615148 10.960729 10.063756 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761440 8.801034 0.000000 24 C 7.896409 2.531834 9.738135 0.000000 25 C 2.087146 7.657192 5.202294 8.122609 0.000000 26 C 8.912045 3.017879 11.033328 1.399100 9.211206 27 C 8.141526 3.764935 9.692197 1.398722 8.031984 28 C 9.995377 4.397608 12.129749 2.417550 10.092101 29 C 9.312522 4.943825 10.918382 2.418300 9.024095 30 C 10.181132 5.202204 12.082115 2.792497 10.010495 31 C 11.436405 6.605427 13.347032 4.219188 11.123817 32 H 4.767350 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780974 6.088320 4.662062 3.880037 34 H 2.642337 4.406319 5.187478 5.937527 4.126717 35 H 6.316092 4.846448 5.701642 4.826102 6.494156 36 H 5.972464 5.788611 4.296702 6.344171 6.424794 37 H 6.863820 4.692748 5.909590 5.329497 7.510077 38 H 3.744419 5.590421 5.040342 5.599564 3.221468 39 H 4.668061 7.182955 3.362987 7.318942 4.213304 40 H 4.589980 8.502924 2.156410 9.959658 5.817699 41 H 5.635148 9.353993 2.137023 9.740792 5.274014 42 H 1.077115 6.822369 4.895892 8.238492 3.143558 43 H 7.510344 1.076282 9.768394 2.937898 8.441033 44 H 3.128021 8.504406 5.727344 8.732618 1.077061 45 H 9.000532 2.719317 11.276712 2.156614 9.517921 46 H 7.565240 4.027255 8.792139 2.139464 7.353749 47 H 10.826337 5.055484 13.115515 3.397027 10.980782 48 H 9.686326 5.882192 11.069604 3.398077 9.185541 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060075 7.492660 8.367447 33 H 5.702882 5.016073 6.812679 6.247280 7.051870 34 H 6.926195 6.456193 8.163870 7.768195 8.539985 35 H 6.178239 4.575595 7.103727 5.757281 6.927355 36 H 7.653998 6.268851 8.694865 7.498358 8.630575 37 H 6.517117 5.458906 7.590489 6.699530 7.673556 38 H 6.893223 5.304889 7.759298 6.383256 7.540514 39 H 8.694845 6.926438 9.576411 7.997109 9.269963 40 H 11.122611 10.213017 12.353200 11.537619 12.547792 41 H 11.112819 9.388763 12.037315 10.458731 11.743647 42 H 9.189160 8.637621 10.351371 9.863701 10.662777 43 H 2.908288 4.307747 4.241277 5.305489 5.281415 44 H 9.824020 8.502548 10.603585 9.386989 10.406300 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370135 3.318766 0.000000 34 H 9.909976 2.561310 1.772637 0.000000 35 H 8.162804 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719848 4.512907 1.770738 37 H 8.970882 2.478188 4.894800 4.821658 1.768292 38 H 8.713371 4.021779 2.544920 3.482242 3.454398 39 H 10.416465 4.278498 4.487971 4.651809 3.448746 40 H 13.901057 4.516154 6.118426 4.701618 6.456065 41 H 12.881619 5.766061 6.551630 6.204165 5.486913 42 H 11.964028 4.685922 3.630336 2.540554 6.708128 43 H 6.614329 5.154683 4.596259 5.166211 5.904581 44 H 11.432368 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834524 5.858983 6.894109 6.664571 46 H 4.584599 5.546140 4.578394 5.999192 3.685725 47 H 2.667720 8.937572 7.673775 8.976741 8.131235 48 H 2.667347 8.015247 6.766830 8.330707 5.952912 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061706 4.609046 2.381089 0.000000 40 H 4.977730 6.181755 5.966492 4.938706 0.000000 41 H 4.436612 6.201639 4.705819 2.493312 4.286128 42 H 6.206946 6.988942 4.556934 5.337547 4.233845 43 H 6.830305 5.665774 6.565506 8.234414 9.341152 44 H 7.102116 8.264601 3.738351 4.569100 6.585328 45 H 7.989540 6.769645 7.381962 9.192501 11.158735 46 H 5.410873 4.803167 4.449744 5.924763 9.460695 47 H 9.690127 8.521483 8.766995 10.624904 13.251729 48 H 7.718264 7.075723 6.508753 7.981335 11.877493 41 42 43 44 45 41 H 0.000000 42 H 6.127825 0.000000 43 H 10.392871 7.468864 0.000000 44 H 5.468296 4.156283 9.291926 0.000000 45 H 11.550388 9.158373 2.244355 10.207845 0.000000 46 H 8.378437 8.120526 4.776500 7.796949 4.282069 47 H 13.082082 11.137505 4.688857 11.499850 2.448299 48 H 10.402233 10.322528 6.323703 9.440423 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900746 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065193661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667031613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2080 121. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000660 -0.000003096 -0.000002018 2 9 0.000000421 -0.000003365 -0.000000735 3 9 0.000000131 0.000000014 -0.000000531 4 8 -0.000000267 0.000001434 0.000000575 5 7 -0.000000493 -0.000001744 0.000002920 6 7 0.000000292 0.000000211 -0.000001390 7 7 -0.000000963 -0.000000252 0.000003882 8 7 -0.000000864 -0.000002087 0.000004992 9 7 -0.000000444 0.000004824 0.000000392 10 6 0.000000040 -0.000000303 0.000000092 11 6 0.000000445 -0.000000659 -0.000001860 12 6 -0.000000112 -0.000001808 0.000001395 13 6 0.000000143 -0.000000189 -0.000000136 14 6 0.000000579 0.000001024 -0.000003057 15 6 0.000000414 -0.000001156 -0.000001775 16 6 0.000000220 -0.000001705 -0.000000567 17 6 -0.000000178 0.000001400 0.000000084 18 6 0.000000322 -0.000000629 -0.000001227 19 6 0.000000128 -0.000001706 -0.000000795 20 6 -0.000000107 0.000001491 0.000000057 21 6 -0.000000619 -0.000002941 0.000003662 22 6 0.000000586 -0.000002600 -0.000001665 23 6 0.000000165 -0.000000059 -0.000000341 24 6 0.000000138 0.000000501 -0.000000990 25 6 -0.000001086 -0.000000516 0.000005256 26 6 0.000000317 -0.000000190 -0.000001058 27 6 -0.000000042 0.000002346 -0.000000556 28 6 0.000000070 0.000000907 -0.000000738 29 6 -0.000000135 0.000003471 -0.000000219 30 6 -0.000000127 0.000002732 -0.000000189 31 6 -0.000000225 0.000003891 0.000000043 32 1 0.000000627 -0.000001821 -0.000002351 33 1 -0.000000243 -0.000001641 0.000001642 34 1 0.000000027 -0.000003177 0.000000811 35 1 0.000000421 0.000002213 -0.000002606 36 1 0.000000584 0.000001324 -0.000003201 37 1 0.000000917 0.000000716 -0.000004426 38 1 -0.000000505 0.000001440 0.000001879 39 1 -0.000000260 0.000002606 0.000000470 40 1 0.000000445 -0.000002914 -0.000001003 41 1 -0.000000232 0.000002758 0.000000262 42 1 -0.000000430 -0.000004241 0.000003114 43 1 0.000000564 -0.000003426 -0.000001734 44 1 -0.000001379 0.000000435 0.000006213 45 1 0.000000393 -0.000001626 -0.000001336 46 1 -0.000000106 0.000002876 -0.000000568 47 1 0.000000111 0.000000351 -0.000000741 48 1 -0.000000344 0.000004884 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000033 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= 5.78D-11 DEPred=-1.85D-11 R=-3.13D+00 Trust test=-3.13D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.96097173D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04741 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27492 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18638 0.00000 0.00000 0.00001 0.00001 -0.18637 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07004 0.00000 0.00000 0.00004 0.00004 -3.07000 D90 0.07125 0.00000 0.00000 0.00004 0.00004 0.07129 D91 0.07354 0.00000 0.00000 0.00004 0.00004 0.07359 D92 -3.06835 0.00000 0.00000 0.00004 0.00004 -3.06830 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.881442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564435 2.599785 2 9 0 -3.557544 -0.955184 1.729972 3 9 0 -6.923253 -0.957185 -1.512642 4 8 0 -0.782794 0.323005 -1.210288 5 7 0 -2.190471 1.985944 0.815527 6 7 0 1.565187 -1.041342 0.233714 7 7 0 -1.982634 2.729244 -0.292337 8 7 0 -3.806284 3.454644 0.810980 9 7 0 8.666992 0.761061 -1.745556 10 6 0 -1.503976 -0.181574 -0.113330 11 6 0 -0.863020 -1.542985 0.272758 12 6 0 -1.380915 0.814008 1.059671 13 6 0 -2.968597 -0.394087 -0.487067 14 6 0 -0.774505 -2.470724 -0.935626 15 6 0 0.493435 -1.360967 0.887053 16 6 0 -3.929607 -0.773100 0.443010 17 6 0 -3.407205 -0.213355 -1.795957 18 6 0 2.658348 -0.932585 1.061965 19 6 0 -5.260548 -0.969032 0.133876 20 6 0 -4.733948 -0.399461 -2.159453 21 6 0 -3.286268 2.421635 1.449531 22 6 0 2.399023 -1.179765 2.382818 23 6 0 -5.637143 -0.774505 -1.182857 24 6 0 3.955749 -0.572924 0.480574 25 6 0 -2.976675 3.597025 -0.247169 26 6 0 5.120969 -0.528758 1.253744 27 6 0 4.036968 -0.265399 -0.881503 28 6 0 6.333028 -0.185337 0.687623 29 6 0 5.244329 0.078644 -1.459321 30 6 0 6.401066 0.120856 -0.675769 31 6 0 7.651079 0.474211 -1.265735 32 1 0 -1.516355 -1.984669 1.025806 33 1 0 -0.338584 1.115786 1.145171 34 1 0 -1.705198 0.377048 1.998914 35 1 0 -0.101486 -2.047700 -1.677010 36 1 0 -1.756172 -2.607097 -1.386145 37 1 0 -0.393837 -3.444396 -0.632679 38 1 0 -1.026779 1.259128 -1.300737 39 1 0 -2.679450 0.074504 -2.539659 40 1 0 -5.971761 -1.258701 0.891677 41 1 0 -5.066917 -0.258383 -3.176679 42 1 0 -3.653705 1.968000 2.354728 43 1 0 3.073735 -1.158490 3.221086 44 1 0 -3.098679 4.356352 -1.001223 45 1 0 5.086053 -0.768929 2.306765 46 1 0 3.137208 -0.299636 -1.477132 47 1 0 7.227854 -0.154882 1.291969 48 1 0 5.298175 0.315306 -2.512062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433324 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518680 4.240064 6.279773 0.000000 5 N 4.941235 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075646 4.858799 7 N 5.852296 4.488328 6.283997 2.841169 1.350205 8 N 7.008618 4.511430 5.880387 4.799394 2.183564 9 N 9.328493 12.824355 15.686375 9.475065 11.222477 10 C 3.786672 2.865900 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543406 2.883931 6.361716 2.398239 1.445137 13 C 4.970097 2.361557 4.124099 2.411432 2.822548 14 C 3.954059 4.140964 6.358526 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210166 1.351983 3.580555 3.719849 3.282634 17 C 6.197013 3.606257 3.605016 2.741938 3.624529 18 C 2.533473 6.251725 9.921506 4.310580 5.664767 19 C 6.520917 2.334081 2.340032 4.850404 4.315310 20 C 7.351538 4.101266 2.349995 4.127286 4.583660 21 C 5.785910 3.399286 5.780879 4.212633 1.338865 22 C 1.710317 5.996444 10.105888 5.029183 5.791508 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066763 5.110331 6.666034 25 C 6.972045 4.996910 6.157738 4.057084 2.083992 26 C 4.692398 8.702024 12.365263 6.453787 7.744218 27 C 4.963130 8.060535 11.000152 4.866664 6.835894 28 C 6.063434 9.975098 13.459788 7.382100 8.796639 29 C 6.277311 9.418777 12.211709 6.037213 8.005559 30 C 6.748423 10.301426 13.394029 7.206554 8.917232 31 C 8.171207 11.689767 14.646535 8.435410 10.172172 32 H 2.788452 2.392100 6.060857 3.295996 4.032917 33 H 3.236873 3.872029 7.397232 2.524681 2.072517 34 H 3.184691 2.297467 6.429564 3.339570 2.055345 35 H 4.386793 4.974480 6.910336 2.510428 5.181397 36 H 4.820704 3.960296 5.425582 3.092553 5.111947 37 H 3.909465 4.667691 7.042289 3.831218 5.900321 38 H 5.131456 4.526936 6.302805 0.971615 2.522105 39 H 6.390507 4.478958 4.486537 2.329439 3.892297 40 H 6.938944 2.573578 2.603267 5.817682 4.983139 41 H 8.298889 5.180634 2.589078 4.749570 5.408203 42 H 5.648168 2.990748 5.848351 4.863896 2.123798 43 H 2.442510 6.799898 11.062932 6.058442 6.586808 44 H 7.925275 5.990192 6.566779 4.655633 3.121579 45 H 4.421379 8.664823 12.603442 6.928589 7.922179 46 H 4.892387 7.452179 10.081990 3.978103 6.234126 47 H 6.760359 10.823915 14.448645 8.405959 9.670314 48 H 7.097904 9.901149 12.328073 6.218750 8.363234 6 7 8 9 10 6 N 0.000000 7 N 5.203949 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589585 10.927037 13.014372 0.000000 10 C 3.206150 2.955338 4.401937 10.344144 0.000000 11 C 2.479790 4.452506 5.824841 10.010163 1.553489 12 C 3.578274 2.420356 3.594054 10.432283 1.543457 13 C 4.636125 3.281043 4.147213 11.760318 1.526419 14 C 2.980712 5.377087 6.881301 10.012107 2.539390 15 C 1.295247 4.924602 6.456274 8.845375 2.526140 16 C 5.505317 4.074046 4.245518 12.877025 2.557949 17 C 5.434134 3.598495 4.517698 12.113558 2.540576 18 C 1.375802 6.064804 7.816792 6.845028 4.389792 19 C 6.826848 4.960203 4.705556 14.159868 3.846171 20 C 6.768926 4.565593 4.953600 13.457463 3.829727 21 C 6.083341 2.197314 1.321087 12.483850 3.520767 22 C 2.309349 6.452575 7.902801 7.752271 4.739255 23 C 7.345164 5.140498 5.021268 14.397322 4.310281 24 C 2.448498 6.838574 8.750978 5.378753 5.505858 25 C 6.509548 1.320303 1.352110 12.077369 4.057656 26 C 3.734540 7.966563 9.785672 4.820136 6.773428 27 C 2.820549 6.749119 8.844197 4.820512 5.594566 28 C 4.865294 8.865966 10.773594 3.501916 7.877828 29 C 4.202003 7.785662 9.922965 3.501749 6.886147 30 C 5.056045 8.788467 10.840414 2.586257 7.930794 31 C 6.448514 9.941886 12.019438 1.159565 9.250574 32 H 3.318611 4.916899 5.905594 10.905047 2.132823 33 H 3.017996 2.715250 4.196056 9.464805 2.150606 34 H 3.977836 3.295395 3.911182 11.034077 2.194111 35 H 2.727896 5.317446 7.084589 9.207608 2.809714 36 H 4.013347 5.451994 6.765723 10.959745 2.750785 37 H 3.219173 6.383882 7.831073 10.051019 3.485418 38 H 3.790117 2.022813 4.123747 9.716745 1.926986 39 H 5.191691 3.547345 4.891000 11.394898 2.708207 40 H 7.568734 5.763569 5.187622 15.010913 4.704396 41 H 7.498573 5.172827 5.592601 13.845853 4.699421 42 H 6.386836 3.221634 2.148615 13.041036 3.915778 43 H 3.348707 7.281860 8.626950 7.722482 5.747011 44 H 7.239600 2.096557 2.144263 12.325225 4.891237 45 H 4.094906 8.304149 9.957389 5.620080 7.044880 46 H 2.438929 6.065529 8.218404 5.636988 4.838852 47 H 5.828509 9.780660 11.619476 3.483766 8.844231 48 H 4.828559 7.985265 10.187699 3.483556 7.229803 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876369 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838910 4.483979 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400709 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850102 5.816288 20 C 4.712471 4.803967 2.431742 4.633041 6.126274 21 C 4.793239 2.523257 3.432145 5.994423 5.376859 22 C 3.901949 4.473676 6.137171 4.769688 2.429282 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919831 5.544268 6.993917 5.289855 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641926 8.275846 6.581883 4.716047 27 C 5.193691 5.855487 7.017840 5.293076 4.109098 28 C 7.334742 7.787299 9.377830 7.640351 5.960094 29 C 6.552061 7.126004 8.283773 6.557431 5.490806 30 C 7.512325 8.003215 9.385700 7.633651 6.287950 31 C 8.884026 9.332732 10.683528 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015115 35 H 2.153199 4.161217 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885707 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587626 5.716931 3.413997 5.323680 6.974749 42 H 4.944647 2.859099 3.758275 6.230449 5.516780 43 H 4.933408 5.329762 7.130531 5.814565 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334653 6.773670 8.533662 6.910525 4.843370 46 H 4.539809 5.299906 6.186276 4.506479 3.702071 47 H 8.272114 8.666234 10.353250 8.623401 6.853538 48 H 7.012047 7.590535 8.540688 6.864733 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410763 4.182223 6.836626 4.138279 4.804074 22 C 6.631726 7.218614 1.368576 7.985685 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715243 1.466499 9.231318 9.083538 25 C 4.525751 4.135590 7.347427 5.119585 4.766208 26 C 9.090100 9.062556 2.502870 10.451021 10.430054 27 C 8.091873 7.500310 2.474429 9.379226 8.864541 28 C 10.282363 10.051920 3.768525 11.633220 11.429333 29 C 9.407733 8.663004 3.750569 10.676532 10.014229 30 C 10.429460 9.877688 4.258802 11.740384 11.245470 31 C 11.772335 11.092318 5.685474 13.067209 12.447928 32 H 2.762487 3.830824 4.305385 3.980708 4.797047 33 H 4.117811 4.453458 3.631026 5.440120 5.704010 34 H 2.948164 4.200767 4.651188 4.234478 5.202721 35 H 4.557806 3.782426 4.045015 5.573037 4.940561 36 H 3.381297 2.936640 5.318385 4.156245 3.786662 37 H 4.560110 4.568723 4.300796 5.513612 5.517177 38 H 3.949305 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353270 4.695451 7.065879 4.017497 5.210530 43 H 7.544073 8.250248 2.210291 8.889715 9.512425 44 H 5.393285 4.648550 8.085354 5.858484 5.160751 45 H 9.206288 9.448621 2.733142 10.574197 10.794259 46 H 7.338324 6.552743 2.660253 8.577048 7.901305 47 H 11.206777 11.074438 4.640916 12.568381 12.452182 48 H 9.750335 8.750768 4.615147 10.960709 10.063732 21 22 23 24 25 21 C 0.000000 22 C 6.794383 0.000000 23 C 4.761449 8.801036 0.000000 24 C 7.896396 2.531834 9.738132 0.000000 25 C 2.087146 7.657198 5.202296 8.122597 0.000000 26 C 8.912058 3.017881 11.033331 1.399100 9.211225 27 C 8.141477 3.764933 9.692184 1.398722 8.031929 28 C 9.995382 4.397610 12.129749 2.417550 10.092109 29 C 9.312471 4.943824 10.918367 2.418300 9.024036 30 C 10.181107 5.202204 12.082106 2.792497 10.010469 31 C 11.436375 6.605427 13.347022 4.219188 11.123785 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780981 6.088320 4.662051 3.880037 34 H 2.642336 4.406323 5.187478 5.937518 4.126717 35 H 6.316094 4.846448 5.701640 4.826105 6.494157 36 H 5.972470 5.788609 4.296702 6.344174 6.424798 37 H 6.863824 4.692743 5.909592 5.329501 7.510079 38 H 3.744421 5.590429 5.040339 5.599559 3.221470 39 H 4.668072 7.182956 3.362987 7.318937 4.213314 40 H 4.589983 8.502926 2.156410 9.959656 5.817696 41 H 5.635160 9.353994 2.137022 9.740787 5.274023 42 H 1.077115 6.822370 4.895904 8.238479 3.143558 43 H 7.510349 1.076282 9.768396 2.937898 8.441041 44 H 3.128021 8.504413 5.727346 8.732607 1.077061 45 H 9.000573 2.719320 11.276721 2.156613 9.517968 46 H 7.565165 4.027252 8.792118 2.139464 7.353662 47 H 10.826358 5.055487 13.115519 3.397027 10.980809 48 H 9.686253 5.882191 11.069582 3.398077 9.185454 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060073 7.492661 8.367446 33 H 5.702897 5.016028 6.812685 6.247236 7.051851 34 H 6.926205 6.456161 8.163874 7.768163 8.539970 35 H 6.178231 4.575613 7.103722 5.757297 6.927359 36 H 7.653991 6.268866 8.694860 7.498372 8.630579 37 H 6.517102 5.458935 7.590479 6.699557 7.673564 38 H 6.893237 5.304853 7.759305 6.383219 7.540500 39 H 8.694847 6.926419 9.576410 7.997088 9.269952 40 H 11.122615 10.213004 12.353201 11.537606 12.547785 41 H 11.112820 9.388748 12.037313 10.458714 11.743637 42 H 9.189171 8.637576 10.351374 9.863653 10.662752 43 H 2.908292 4.307746 4.241280 5.305487 5.281415 44 H 9.824041 8.502491 10.603595 9.386928 10.406272 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370113 3.318766 0.000000 34 H 9.909959 2.561309 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970892 2.478190 4.894799 4.821657 1.768292 38 H 8.713354 4.021779 2.544922 3.482243 3.454396 39 H 10.416452 4.278496 4.487972 4.651811 3.448740 40 H 13.901049 4.516155 6.118425 4.701617 6.456066 41 H 12.881608 5.766059 6.551630 6.204167 5.486908 42 H 11.964000 4.685925 3.630334 2.540554 6.708131 43 H 6.614329 5.154683 4.596267 5.166215 5.904580 44 H 11.432334 6.842597 4.767222 5.174695 7.102938 45 H 4.570286 6.834521 5.859022 6.894138 6.664555 46 H 4.584599 5.546142 4.578321 5.999141 3.685759 47 H 2.667719 8.937570 7.673795 8.976755 8.131225 48 H 2.667347 8.015249 6.766770 8.330663 5.952936 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061703 4.609041 2.381088 0.000000 40 H 4.977733 6.181760 5.966488 4.938706 0.000000 41 H 4.436609 6.201637 4.705817 2.493313 4.286128 42 H 6.206954 6.988947 4.556936 5.337558 4.233852 43 H 6.830303 5.665768 6.565514 8.234415 9.341155 44 H 7.102120 8.264603 3.738352 4.569109 6.585324 45 H 7.989524 6.769612 7.381992 9.192510 11.158745 46 H 5.410899 4.803218 4.449680 5.924733 9.460675 47 H 9.690117 8.521463 8.767013 10.624907 13.251735 48 H 7.718286 7.075764 6.508698 7.981306 11.877474 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392873 7.468866 0.000000 44 H 5.468304 4.156283 9.291935 0.000000 45 H 11.550395 9.158409 2.244363 10.207895 0.000000 46 H 8.378415 8.120457 4.776496 7.796858 4.282069 47 H 13.082084 11.137522 4.688862 11.499880 2.448300 48 H 10.402210 10.322461 6.323701 9.440330 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900739 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068583054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670421046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1471. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1471. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000645 -0.000003372 -0.000001991 2 9 0.000000387 -0.000003318 -0.000000910 3 9 0.000000090 0.000000003 -0.000000526 4 8 -0.000000190 0.000001328 0.000000673 5 7 -0.000000627 -0.000001716 0.000003099 6 7 0.000000283 0.000000069 -0.000001375 7 7 -0.000000720 -0.000000143 0.000003910 8 7 -0.000001002 -0.000002355 0.000005159 9 7 -0.000000377 0.000004821 0.000000358 10 6 -0.000000007 -0.000000281 -0.000000028 11 6 0.000000438 -0.000000617 -0.000001854 12 6 -0.000000188 -0.000001845 0.000001303 13 6 -0.000000043 -0.000000240 -0.000000105 14 6 0.000000621 0.000001021 -0.000003116 15 6 0.000000493 -0.000000942 -0.000001734 16 6 0.000000255 -0.000001752 -0.000000518 17 6 -0.000000092 0.000001405 0.000000193 18 6 0.000000308 -0.000000669 -0.000001496 19 6 0.000000370 -0.000001704 -0.000000612 20 6 -0.000000098 0.000001516 -0.000000009 21 6 -0.000000604 -0.000002799 0.000003643 22 6 0.000000493 -0.000002407 -0.000001605 23 6 0.000000036 -0.000000062 -0.000000423 24 6 0.000000242 0.000000503 -0.000000983 25 6 -0.000001102 -0.000000499 0.000005170 26 6 0.000000158 -0.000000202 -0.000001001 27 6 -0.000000007 0.000002321 -0.000000594 28 6 0.000000093 0.000000913 -0.000000634 29 6 -0.000000211 0.000003437 -0.000000244 30 6 -0.000000123 0.000002760 -0.000000377 31 6 -0.000000322 0.000003891 0.000000108 32 1 0.000000642 -0.000001803 -0.000002390 33 1 -0.000000245 -0.000001617 0.000001652 34 1 0.000000051 -0.000003149 0.000000763 35 1 0.000000403 0.000002186 -0.000002570 36 1 0.000000615 0.000001341 -0.000003172 37 1 0.000000905 0.000000730 -0.000004420 38 1 -0.000000515 0.000001433 0.000001920 39 1 -0.000000287 0.000002601 0.000000471 40 1 0.000000396 -0.000002925 -0.000001017 41 1 -0.000000243 0.000002766 0.000000223 42 1 -0.000000337 -0.000004162 0.000003020 43 1 0.000000613 -0.000003402 -0.000001651 44 1 -0.000001372 0.000000439 0.000006196 45 1 0.000000409 -0.000001591 -0.000001361 46 1 -0.000000050 0.000002858 -0.000000536 47 1 0.000000157 0.000000374 -0.000000699 48 1 -0.000000340 0.000004855 0.000000089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006196 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000033 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -4.77D-11 DEPred=-8.88D-12 R= 5.38D+00 Trust test= 5.38D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.06622020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18637 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07000 -0.00000 0.00000 -0.00005 -0.00005 -3.07005 D90 0.07129 -0.00000 0.00000 -0.00005 -0.00005 0.07125 D91 0.07359 -0.00000 0.00000 -0.00005 -0.00005 0.07354 D92 -3.06830 -0.00000 0.00000 -0.00005 -0.00005 -3.06835 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.204315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564427 2.599777 2 9 0 -3.557542 -0.955204 1.729966 3 9 0 -6.923253 -0.957185 -1.512646 4 8 0 -0.782797 0.323022 -1.210283 5 7 0 -2.190480 1.985942 0.815545 6 7 0 1.565190 -1.041340 0.233705 7 7 0 -1.982643 2.729253 -0.292312 8 7 0 -3.806305 3.454629 0.811001 9 7 0 8.667010 0.761024 -1.745555 10 6 0 -1.503978 -0.181567 -0.113329 11 6 0 -0.863018 -1.542979 0.272749 12 6 0 -1.380921 0.814006 1.059680 13 6 0 -2.968598 -0.394082 -0.487067 14 6 0 -0.774500 -2.470708 -0.935643 15 6 0 0.493437 -1.360961 0.887044 16 6 0 -3.929607 -0.773108 0.443006 17 6 0 -3.407209 -0.213338 -1.795955 18 6 0 2.658350 -0.932579 1.061958 19 6 0 -5.260547 -0.969042 0.133871 20 6 0 -4.733951 -0.399444 -2.159452 21 6 0 -3.286284 2.421620 1.449546 22 6 0 2.399022 -1.179754 2.382811 23 6 0 -5.637144 -0.774504 -1.182860 24 6 0 3.955753 -0.572924 0.480569 25 6 0 -2.976690 3.597027 -0.247142 26 6 0 5.120961 -0.528699 1.253755 27 6 0 4.036988 -0.265464 -0.881522 28 6 0 6.333023 -0.185288 0.687635 29 6 0 5.244353 0.078569 -1.459339 30 6 0 6.401078 0.120837 -0.675772 31 6 0 7.651093 0.474183 -1.265736 32 1 0 -1.516351 -1.984671 1.025793 33 1 0 -0.338591 1.115787 1.145183 34 1 0 -1.705203 0.377038 1.998919 35 1 0 -0.101482 -2.047677 -1.677023 36 1 0 -1.756167 -2.607079 -1.386163 37 1 0 -0.393830 -3.444382 -0.632703 38 1 0 -1.026783 1.259146 -1.300724 39 1 0 -2.679455 0.074533 -2.539655 40 1 0 -5.971758 -1.258723 0.891669 41 1 0 -5.066921 -0.258357 -3.176676 42 1 0 -3.653722 1.967975 2.354738 43 1 0 3.073733 -1.158480 3.221081 44 1 0 -3.098695 4.356359 -1.001191 45 1 0 5.086033 -0.768814 2.306789 46 1 0 3.137239 -0.299745 -1.477163 47 1 0 7.227839 -0.154787 1.291994 48 1 0 5.298211 0.315179 -2.512091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433317 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518673 4.240064 6.279774 0.000000 5 N 4.941223 3.369773 6.040001 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075651 4.858810 7 N 5.852284 4.488334 6.284001 2.841171 1.350205 8 N 7.008607 4.511431 5.880375 4.799391 2.183564 9 N 9.328494 12.824366 15.686389 9.475084 11.222511 10 C 3.786666 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543395 2.883933 6.361716 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822549 14 C 3.954063 4.140960 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210161 1.351983 3.580555 3.719849 3.282637 17 C 6.197010 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664772 19 C 6.520912 2.334081 2.340032 4.850404 4.315313 20 C 7.351536 4.101266 2.349995 4.127287 4.583658 21 C 5.785899 3.399288 5.780869 4.212630 1.338865 22 C 1.710317 5.996440 10.105886 5.029178 5.791501 23 C 7.462298 3.583567 1.340227 4.976947 4.846976 24 C 3.971408 7.626057 11.066768 5.110338 6.666047 25 C 6.972033 4.996914 6.157735 4.057082 2.083992 26 C 4.692396 8.702017 12.365260 6.453779 7.744199 27 C 4.963132 8.060553 11.000168 4.866696 6.835951 28 C 6.063432 9.975095 13.459789 7.382098 8.796630 29 C 6.277312 9.418796 12.211727 6.037244 8.005617 30 C 6.748423 10.301435 13.394039 7.206569 8.917259 31 C 8.171208 11.689777 14.646548 8.435427 10.172203 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236860 3.872031 7.397232 2.524681 2.072516 34 H 3.184680 2.297469 6.429563 3.339570 2.055345 35 H 4.386796 4.974478 6.910337 2.510428 5.181399 36 H 4.820708 3.960291 5.425581 3.092552 5.111946 37 H 3.909474 4.667686 7.042287 3.831217 5.900321 38 H 5.131446 4.526938 6.302808 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329440 3.892293 40 H 6.938940 2.573578 2.603267 5.817683 4.983143 41 H 8.298887 5.180634 2.589078 4.749571 5.408200 42 H 5.648159 2.990747 5.848337 4.863893 2.123798 43 H 2.442509 6.799894 11.062930 6.058436 6.586800 44 H 7.925263 5.990196 6.566778 4.655632 3.121579 45 H 4.421377 8.664806 12.603433 6.928568 7.922129 46 H 4.892391 7.452208 10.082013 3.978158 6.234217 47 H 6.760357 10.823906 14.448642 8.405949 9.670287 48 H 7.097906 9.901176 12.328097 6.218796 8.363318 6 7 8 9 10 6 N 0.000000 7 N 5.203959 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589587 10.927074 13.014418 0.000000 10 C 3.206156 2.955339 4.401934 10.344160 0.000000 11 C 2.479790 4.452508 5.824838 10.010165 1.553489 12 C 3.578284 2.420356 3.594053 10.432309 1.543457 13 C 4.636129 3.281046 4.147205 11.760333 1.526419 14 C 2.980708 5.377089 6.881295 10.012101 2.539390 15 C 1.295247 4.924603 6.456274 8.845377 2.526141 16 C 5.505320 4.074052 4.245514 12.877038 2.557949 17 C 5.434138 3.598496 4.517685 12.113574 2.540576 18 C 1.375802 6.064807 7.816799 6.845029 4.389794 19 C 6.826850 4.960209 4.705550 14.159880 3.846171 20 C 6.768930 4.565595 4.953585 13.457479 3.829728 21 C 6.083351 2.197314 1.321087 12.483889 3.520764 22 C 2.309349 6.452566 7.902796 7.752271 4.739252 23 C 7.345167 5.140502 5.021257 14.397336 4.310282 24 C 2.448499 6.838587 8.750995 5.378753 5.505864 25 C 6.509558 1.320303 1.352110 12.077413 4.057654 26 C 3.734542 7.966540 9.785653 4.820136 6.773421 27 C 2.820550 6.749182 8.844262 4.820512 5.594593 28 C 4.865297 8.865954 10.773587 3.501916 7.877826 29 C 4.202004 7.785727 9.923035 3.501749 6.886173 30 C 5.056047 8.788495 10.840448 2.586257 7.930807 31 C 6.448516 9.941920 12.019479 1.159565 9.250588 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018008 2.715248 4.196058 9.464834 2.150607 34 H 3.977845 3.295395 3.911182 11.034099 2.194111 35 H 2.727892 5.317448 7.084586 9.207603 2.809715 36 H 4.013343 5.451995 6.765715 10.959740 2.750784 37 H 3.219167 6.383883 7.831068 10.051005 3.485418 38 H 3.790123 2.022815 4.123745 9.716770 1.926986 39 H 5.191696 3.547343 4.890985 11.394917 2.708208 40 H 7.568736 5.763576 5.187618 15.010924 4.704396 41 H 7.498578 5.172828 5.592583 13.845870 4.699421 42 H 6.386846 3.221634 2.148615 13.041073 3.915774 43 H 3.348707 7.281849 8.626945 7.722482 5.747007 44 H 7.239610 2.096557 2.144263 12.325272 4.891236 45 H 4.094909 8.304094 9.957335 5.620079 7.044862 46 H 2.438928 6.065632 8.218505 5.636988 4.838895 47 H 5.828511 9.780628 11.619448 3.483766 8.844223 48 H 4.828559 7.985362 10.187801 3.483556 7.229840 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838908 4.483978 17 C 3.538416 3.649100 1.392205 3.573096 4.871403 18 C 3.659983 4.400713 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376860 22 C 3.901948 4.473670 6.137168 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919833 5.544279 6.993922 5.289853 3.574053 25 C 5.581895 3.464024 3.998322 6.491616 6.157094 26 C 6.148100 6.641911 8.275841 6.581894 4.716048 27 C 5.193693 5.855532 7.017862 5.293057 4.109099 28 C 7.334744 7.787293 9.377829 7.640358 5.960095 29 C 6.552063 7.126049 8.283796 6.557413 5.490807 30 C 7.512327 8.003235 9.385711 7.633647 6.287952 31 C 8.884029 9.332755 10.683542 8.931516 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517205 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718252 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640875 6.466005 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944644 2.859099 3.758266 6.230444 5.516781 43 H 4.933407 5.329755 7.130528 5.814568 3.485204 44 H 6.436098 4.443669 4.779951 7.212144 7.011176 45 H 6.334655 6.773632 8.533647 6.910547 4.843372 46 H 4.539810 5.299979 6.186311 4.506443 3.702073 47 H 8.272116 8.666214 10.353243 8.623415 6.853540 48 H 7.012048 7.590598 8.540720 6.864705 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182213 6.836633 4.138273 4.804062 22 C 6.631723 7.218612 1.368576 7.985682 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715249 1.466499 9.231321 9.083544 25 C 4.525752 4.135583 7.347432 5.119586 4.766201 26 C 9.090095 9.062553 2.502870 10.451016 10.430051 27 C 8.091892 7.500332 2.474429 9.379243 8.864560 28 C 10.282361 10.051922 3.768526 11.633219 11.429334 29 C 9.407752 8.663027 3.750569 10.676550 10.014250 30 C 10.429470 9.877701 4.258803 11.740394 11.245482 31 C 11.772347 11.092334 5.685475 13.067220 12.447942 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631031 5.440121 5.704010 34 H 2.948164 4.200766 4.651192 4.234478 5.202719 35 H 4.557805 3.782430 4.045014 5.573037 4.940564 36 H 3.381294 2.936642 5.318384 4.156242 3.786664 37 H 4.560106 4.568725 4.300795 5.513608 5.517178 38 H 3.949308 2.842515 4.895521 4.994761 4.151076 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353263 4.695439 7.065886 4.017488 5.210516 43 H 7.544069 8.250245 2.210291 8.889711 9.512423 44 H 5.393287 4.648543 8.085358 5.858486 5.160745 45 H 9.206273 9.448609 2.733142 10.574184 10.794250 46 H 7.338353 6.552777 2.660254 8.577074 7.901334 47 H 11.206770 11.074434 4.640916 12.568374 12.452178 48 H 9.750363 8.750801 4.615148 10.960734 10.063762 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761440 8.801034 0.000000 24 C 7.896411 2.531834 9.738136 0.000000 25 C 2.087146 7.657191 5.202293 8.122612 0.000000 26 C 8.912042 3.017879 11.033328 1.399100 9.211203 27 C 8.141537 3.764935 9.692201 1.398722 8.031996 28 C 9.995376 4.397608 12.129749 2.417551 10.092100 29 C 9.312533 4.943825 10.918386 2.418300 9.024108 30 C 10.181137 5.202204 12.082117 2.792497 10.010502 31 C 11.436411 6.605427 13.347035 4.219189 11.123825 32 H 4.767350 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780973 6.088320 4.662065 3.880037 34 H 2.642337 4.406318 5.187477 5.937528 4.126717 35 H 6.316092 4.846449 5.701642 4.826102 6.494156 36 H 5.972464 5.788611 4.296702 6.344171 6.424794 37 H 6.863820 4.692749 5.909590 5.329496 7.510077 38 H 3.744419 5.590421 5.040342 5.599567 3.221469 39 H 4.668060 7.182955 3.362987 7.318944 4.213304 40 H 4.589980 8.502923 2.156410 9.959659 5.817699 41 H 5.635147 9.353993 2.137023 9.740793 5.274014 42 H 1.077115 6.822368 4.895891 8.238495 3.143558 43 H 7.510344 1.076282 9.768393 2.937898 8.441032 44 H 3.128021 8.504405 5.727344 8.732622 1.077061 45 H 9.000524 2.719316 11.276710 2.156614 9.517911 46 H 7.565256 4.027255 8.792144 2.139464 7.353769 47 H 10.826332 5.055484 13.115515 3.397027 10.980777 48 H 9.686342 5.882193 11.069609 3.398077 9.185560 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060075 7.492660 8.367447 33 H 5.702879 5.016083 6.812678 6.247289 7.051875 34 H 6.926192 6.456199 8.163869 7.768202 8.539988 35 H 6.178241 4.575592 7.103729 5.757279 6.927355 36 H 7.654000 6.268849 8.694867 7.498356 8.630575 37 H 6.517120 5.458900 7.590491 6.699524 7.673553 38 H 6.893222 5.304898 7.759298 6.383265 7.540519 39 H 8.694845 6.926443 9.576412 7.997114 9.269966 40 H 11.122610 10.213020 12.353199 11.537622 12.547793 41 H 11.112819 9.388767 12.037316 10.458735 11.743650 42 H 9.189157 8.637630 10.351370 9.863710 10.662781 43 H 2.908288 4.307748 4.241276 5.305489 5.281415 44 H 9.824017 8.502561 10.603584 9.387004 10.406307 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370140 3.318767 0.000000 34 H 9.909979 2.561310 1.772637 0.000000 35 H 8.162804 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719848 4.512907 1.770738 37 H 8.970880 2.478189 4.894801 4.821658 1.768292 38 H 8.713376 4.021779 2.544920 3.482242 3.454397 39 H 10.416469 4.278499 4.487971 4.651809 3.448746 40 H 13.901059 4.516153 6.118426 4.701618 6.456064 41 H 12.881623 5.766061 6.551629 6.204165 5.486913 42 H 11.964034 4.685922 3.630336 2.540554 6.708127 43 H 6.614329 5.154682 4.596259 5.166209 5.904582 44 H 11.432376 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834525 5.858976 6.894102 6.664575 46 H 4.584599 5.546140 4.578409 5.999202 3.685719 47 H 2.667720 8.937572 7.673772 8.976737 8.131239 48 H 2.667347 8.015247 6.766843 8.330717 5.952908 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061706 4.609046 2.381089 0.000000 40 H 4.977730 6.181755 5.966492 4.938706 0.000000 41 H 4.436612 6.201640 4.705819 2.493312 4.286128 42 H 6.206946 6.988942 4.556934 5.337546 4.233845 43 H 6.830305 5.665774 6.565505 8.234414 9.341151 44 H 7.102116 8.264601 3.738351 4.569099 6.585328 45 H 7.989544 6.769652 7.381957 9.192500 11.158733 46 H 5.410868 4.803156 4.449758 5.924770 9.460699 47 H 9.690130 8.521487 8.766993 10.624904 13.251728 48 H 7.718261 7.075714 6.508766 7.981342 11.877497 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392871 7.468863 0.000000 44 H 5.468295 4.156283 9.291926 0.000000 45 H 11.550387 9.158364 2.244354 10.207835 0.000000 46 H 8.378443 8.120540 4.776501 7.796969 4.282069 47 H 13.082082 11.137500 4.688856 11.499845 2.448299 48 H 10.402239 10.322541 6.323704 9.440444 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900748 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064129421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665967375 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2647 3. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.52D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000635 -0.000003121 -0.000002032 2 9 0.000000414 -0.000003361 -0.000000740 3 9 0.000000122 0.000000013 -0.000000531 4 8 -0.000000263 0.000001439 0.000000594 5 7 -0.000000450 -0.000001754 0.000002885 6 7 0.000000299 0.000000204 -0.000001369 7 7 -0.000000973 -0.000000234 0.000003961 8 7 -0.000000876 -0.000002016 0.000004987 9 7 -0.000000438 0.000004826 0.000000388 10 6 0.000000021 -0.000000304 0.000000083 11 6 0.000000452 -0.000000630 -0.000001842 12 6 -0.000000128 -0.000001798 0.000001383 13 6 0.000000119 -0.000000192 -0.000000152 14 6 0.000000585 0.000001020 -0.000003063 15 6 0.000000434 -0.000001156 -0.000001762 16 6 0.000000237 -0.000001705 -0.000000584 17 6 -0.000000155 0.000001398 0.000000123 18 6 0.000000343 -0.000000623 -0.000001262 19 6 0.000000146 -0.000001708 -0.000000769 20 6 -0.000000107 0.000001492 0.000000047 21 6 -0.000000589 -0.000002975 0.000003645 22 6 0.000000578 -0.000002582 -0.000001702 23 6 0.000000152 -0.000000058 -0.000000360 24 6 0.000000120 0.000000493 -0.000000984 25 6 -0.000001100 -0.000000555 0.000005209 26 6 0.000000300 -0.000000191 -0.000001063 27 6 -0.000000060 0.000002341 -0.000000552 28 6 0.000000076 0.000000904 -0.000000720 29 6 -0.000000157 0.000003466 -0.000000226 30 6 -0.000000126 0.000002729 -0.000000184 31 6 -0.000000212 0.000003896 0.000000042 32 1 0.000000632 -0.000001821 -0.000002360 33 1 -0.000000253 -0.000001642 0.000001645 34 1 0.000000032 -0.000003174 0.000000806 35 1 0.000000419 0.000002209 -0.000002601 36 1 0.000000589 0.000001325 -0.000003199 37 1 0.000000916 0.000000715 -0.000004427 38 1 -0.000000501 0.000001429 0.000001875 39 1 -0.000000266 0.000002605 0.000000470 40 1 0.000000436 -0.000002916 -0.000001004 41 1 -0.000000234 0.000002758 0.000000257 42 1 -0.000000437 -0.000004244 0.000003136 43 1 0.000000583 -0.000003421 -0.000001714 44 1 -0.000001379 0.000000426 0.000006229 45 1 0.000000392 -0.000001625 -0.000001332 46 1 -0.000000096 0.000002876 -0.000000560 47 1 0.000000112 0.000000352 -0.000000740 48 1 -0.000000345 0.000004887 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000031 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -3.18D-12 DEPred=-1.20D-11 R= 2.64D-01 Trust test= 2.64D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.74785432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07005 0.00000 0.00000 0.00004 0.00004 -3.07001 D90 0.07125 0.00000 0.00000 0.00004 0.00004 0.07128 D91 0.07354 0.00000 0.00000 0.00004 0.00004 0.07358 D92 -3.06835 0.00000 0.00000 0.00004 0.00004 -3.06831 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.409262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564436 2.599782 2 9 0 -3.557544 -0.955187 1.729971 3 9 0 -6.923254 -0.957184 -1.512642 4 8 0 -0.782794 0.323007 -1.210288 5 7 0 -2.190471 1.985943 0.815529 6 7 0 1.565187 -1.041342 0.233712 7 7 0 -1.982635 2.729245 -0.292334 8 7 0 -3.806285 3.454643 0.810985 9 7 0 8.666995 0.761057 -1.745554 10 6 0 -1.503976 -0.181574 -0.113331 11 6 0 -0.863020 -1.542985 0.272756 12 6 0 -1.380915 0.814007 1.059672 13 6 0 -2.968597 -0.394087 -0.487067 14 6 0 -0.774505 -2.470722 -0.935630 15 6 0 0.493435 -1.360967 0.887051 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407206 -0.213353 -1.795957 18 6 0 2.658348 -0.932585 1.061963 19 6 0 -5.260548 -0.969032 0.133876 20 6 0 -4.733949 -0.399458 -2.159453 21 6 0 -3.286268 2.421634 1.449535 22 6 0 2.399022 -1.179766 2.382816 23 6 0 -5.637144 -0.774504 -1.182857 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976676 3.597026 -0.247164 26 6 0 5.120967 -0.528746 1.253747 27 6 0 4.036971 -0.265411 -0.881507 28 6 0 6.333026 -0.185326 0.687626 29 6 0 5.244333 0.078631 -1.459324 30 6 0 6.401068 0.120854 -0.675769 31 6 0 7.651081 0.474209 -1.265734 32 1 0 -1.516355 -1.984670 1.025803 33 1 0 -0.338584 1.115785 1.145172 34 1 0 -1.705198 0.377045 1.998914 35 1 0 -0.101486 -2.047697 -1.677013 36 1 0 -1.756172 -2.607095 -1.386148 37 1 0 -0.393836 -3.444395 -0.632684 38 1 0 -1.026780 1.259130 -1.300736 39 1 0 -2.679451 0.074508 -2.539659 40 1 0 -5.971760 -1.258703 0.891676 41 1 0 -5.066919 -0.258379 -3.176678 42 1 0 -3.653705 1.967998 2.354731 43 1 0 3.073734 -1.158491 3.221085 44 1 0 -3.098680 4.356353 -1.001217 45 1 0 5.086048 -0.768906 2.306770 46 1 0 3.137214 -0.299657 -1.477138 47 1 0 7.227850 -0.154861 1.291975 48 1 0 5.298181 0.315283 -2.512067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433323 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518679 4.240064 6.279773 0.000000 5 N 4.941233 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075646 4.858800 7 N 5.852295 4.488328 6.283997 2.841169 1.350205 8 N 7.008616 4.511431 5.880387 4.799394 2.183564 9 N 9.328493 12.824356 15.686378 9.475068 11.222480 10 C 3.786671 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543404 2.883931 6.361716 2.398239 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822548 14 C 3.954059 4.140964 6.358526 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210165 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921506 4.310580 5.664767 19 C 6.520915 2.334081 2.340032 4.850404 4.315311 20 C 7.351538 4.101266 2.349995 4.127286 4.583660 21 C 5.785908 3.399287 5.780879 4.212633 1.338865 22 C 1.710317 5.996442 10.105888 5.029183 5.791507 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066764 5.110332 6.666035 25 C 6.972043 4.996910 6.157738 4.057084 2.083992 26 C 4.692397 8.702022 12.365262 6.453785 7.744212 27 C 4.963130 8.060538 11.000155 4.866670 6.835903 28 C 6.063433 9.975096 13.459788 7.382099 8.796634 29 C 6.277311 9.418780 12.211713 6.037218 8.005568 30 C 6.748423 10.301427 13.394031 7.206556 8.917234 31 C 8.171208 11.689768 14.646538 8.435412 10.172175 32 H 2.788452 2.392100 6.060857 3.295996 4.032917 33 H 3.236871 3.872030 7.397232 2.524681 2.072517 34 H 3.184689 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974480 6.910336 2.510428 5.181397 36 H 4.820705 3.960296 5.425582 3.092553 5.111947 37 H 3.909466 4.667691 7.042289 3.831217 5.900321 38 H 5.131455 4.526936 6.302805 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938943 2.573578 2.603267 5.817682 4.983139 41 H 8.298888 5.180633 2.589078 4.749570 5.408202 42 H 5.648166 2.990749 5.848351 4.863896 2.123798 43 H 2.442510 6.799897 11.062932 6.058441 6.586806 44 H 7.925274 5.990193 6.566780 4.655633 3.121579 45 H 4.421379 8.664819 12.603440 6.928585 7.922167 46 H 4.892388 7.452184 10.081994 3.978113 6.234142 47 H 6.760358 10.823912 14.448644 8.405956 9.670306 48 H 7.097904 9.901154 12.328078 6.218758 8.363248 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028502 2.251491 0.000000 9 N 7.589586 10.927041 13.014376 0.000000 10 C 3.206151 2.955338 4.401938 10.344146 0.000000 11 C 2.479790 4.452506 5.824841 10.010163 1.553489 12 C 3.578274 2.420356 3.594054 10.432286 1.543457 13 C 4.636125 3.281043 4.147213 11.760321 1.526419 14 C 2.980712 5.377087 6.881301 10.012107 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074046 4.245519 12.877027 2.557949 17 C 5.434134 3.598495 4.517698 12.113560 2.540576 18 C 1.375802 6.064804 7.816792 6.845028 4.389792 19 C 6.826848 4.960204 4.705557 14.159870 3.846171 20 C 6.768926 4.565593 4.953600 13.457466 3.829727 21 C 6.083342 2.197314 1.321087 12.483853 3.520767 22 C 2.309349 6.452574 7.902799 7.752271 4.739255 23 C 7.345164 5.140498 5.021269 14.397324 4.310281 24 C 2.448498 6.838575 8.750979 5.378753 5.505858 25 C 6.509548 1.320303 1.352110 12.077374 4.057656 26 C 3.734541 7.966557 9.785665 4.820136 6.773426 27 C 2.820550 6.749130 8.844207 4.820512 5.594571 28 C 4.865295 8.865961 10.773589 3.501916 7.877827 29 C 4.202003 7.785672 9.922975 3.501749 6.886152 30 C 5.056046 8.788470 10.840416 2.586257 7.930796 31 C 6.448514 9.941890 12.019441 1.159565 9.250576 32 H 3.318611 4.916899 5.905595 10.905047 2.132823 33 H 3.017996 2.715250 4.196056 9.464808 2.150606 34 H 3.977836 3.295395 3.911182 11.034079 2.194111 35 H 2.727896 5.317446 7.084589 9.207609 2.809714 36 H 4.013347 5.451994 6.765724 10.959745 2.750785 37 H 3.219173 6.383882 7.831073 10.051018 3.485418 38 H 3.790118 2.022813 4.123747 9.716748 1.926986 39 H 5.191691 3.547344 4.891000 11.394902 2.708207 40 H 7.568734 5.763569 5.187623 15.010915 4.704396 41 H 7.498574 5.172827 5.592601 13.845856 4.699421 42 H 6.386837 3.221634 2.148615 13.041038 3.915778 43 H 3.348707 7.281859 8.626948 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325230 4.891237 45 H 4.094906 8.304137 9.957375 5.620080 7.044876 46 H 2.438929 6.065547 8.218421 5.636988 4.838859 47 H 5.828509 9.780651 11.619466 3.483766 8.844229 48 H 4.828559 7.985281 10.187716 3.483556 7.229810 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876369 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483979 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432145 5.994423 5.376859 22 C 3.901949 4.473675 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544269 6.993917 5.289855 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641921 8.275845 6.581886 4.716047 27 C 5.193692 5.855494 7.017843 5.293074 4.109098 28 C 7.334742 7.787295 9.377829 7.640353 5.960094 29 C 6.552061 7.126011 8.283777 6.557428 5.490806 30 C 7.512326 8.003216 9.385701 7.633652 6.287951 31 C 8.884027 9.332734 10.683530 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587627 5.716930 3.413997 5.323681 6.974750 42 H 4.944647 2.859099 3.758275 6.230449 5.516780 43 H 4.933408 5.329761 7.130531 5.814565 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334653 6.773661 8.533659 6.910530 4.843370 46 H 4.539809 5.299919 6.186282 4.506473 3.702072 47 H 8.272114 8.666228 10.353248 8.623405 6.853539 48 H 7.012047 7.590545 8.540694 6.864728 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410763 4.182223 6.836626 4.138279 4.804074 22 C 6.631725 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715244 1.466499 9.231318 9.083539 25 C 4.525751 4.135589 7.347427 5.119585 4.766208 26 C 9.090098 9.062555 2.502870 10.451019 10.430053 27 C 8.091876 7.500314 2.474429 9.379229 8.864545 28 C 10.282362 10.051920 3.768525 11.633219 11.429333 29 C 9.407736 8.663008 3.750569 10.676535 10.014233 30 C 10.429461 9.877690 4.258802 11.740386 11.245472 31 C 11.772337 11.092321 5.685474 13.067211 12.447931 32 H 2.762487 3.830824 4.305385 3.980708 4.797047 33 H 4.117811 4.453458 3.631025 5.440120 5.704010 34 H 2.948164 4.200767 4.651187 4.234478 5.202721 35 H 4.557806 3.782427 4.045016 5.573038 4.940562 36 H 3.381297 2.936641 5.318385 4.156245 3.786663 37 H 4.560110 4.568724 4.300796 5.513612 5.517177 38 H 3.949306 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353270 4.695451 7.065878 4.017498 5.210530 43 H 7.544072 8.250247 2.210291 8.889714 9.512425 44 H 5.393285 4.648550 8.085354 5.858485 5.160751 45 H 9.206284 9.448618 2.733142 10.574194 10.794257 46 H 7.338329 6.552750 2.660253 8.577053 7.901311 47 H 11.206775 11.074437 4.640916 12.568379 12.452181 48 H 9.750340 8.750774 4.615147 10.960713 10.063738 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761449 8.801035 0.000000 24 C 7.896396 2.531834 9.738132 0.000000 25 C 2.087146 7.657197 5.202296 8.122598 0.000000 26 C 8.912052 3.017881 11.033330 1.399100 9.211218 27 C 8.141486 3.764934 9.692187 1.398722 8.031940 28 C 9.995377 4.397609 12.129749 2.417550 10.092104 29 C 9.312480 4.943824 10.918370 2.418300 9.024047 30 C 10.181109 5.202204 12.082108 2.792497 10.010472 31 C 11.436378 6.605427 13.347024 4.219188 11.123789 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780979 6.088320 4.662052 3.880037 34 H 2.642336 4.406321 5.187478 5.937518 4.126717 35 H 6.316094 4.846448 5.701641 4.826105 6.494157 36 H 5.972470 5.788609 4.296703 6.344174 6.424798 37 H 6.863824 4.692744 5.909592 5.329501 7.510079 38 H 3.744421 5.590428 5.040339 5.599560 3.221470 39 H 4.668071 7.182956 3.362987 7.318938 4.213313 40 H 4.589984 8.502925 2.156410 9.959656 5.817696 41 H 5.635160 9.353994 2.137022 9.740788 5.274022 42 H 1.077115 6.822368 4.895904 8.238479 3.143558 43 H 7.510347 1.076282 9.768395 2.937898 8.441040 44 H 3.128021 8.504412 5.727346 8.732608 1.077061 45 H 9.000560 2.719319 11.276718 2.156613 9.517955 46 H 7.565181 4.027253 8.792123 2.139464 7.353681 47 H 10.826349 5.055486 13.115518 3.397027 10.980799 48 H 9.686267 5.882191 11.069587 3.398077 9.185471 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702891 5.016036 6.812681 6.247244 7.051853 34 H 6.926201 6.456166 8.163871 7.768169 8.539971 35 H 6.178234 4.575610 7.103724 5.757295 6.927360 36 H 7.653993 6.268864 8.694862 7.498370 8.630580 37 H 6.517107 5.458929 7.590483 6.699552 7.673564 38 H 6.893233 5.304861 7.759303 6.383227 7.540502 39 H 8.694847 6.926423 9.576410 7.997093 9.269954 40 H 11.122613 10.213007 12.353200 11.537609 12.547786 41 H 11.112820 9.388752 12.037314 10.458718 11.743640 42 H 9.189165 8.637583 10.351369 9.863661 10.662754 43 H 2.908291 4.307746 4.241279 5.305487 5.281415 44 H 9.824034 8.502503 10.603590 9.386940 10.406276 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370116 3.318767 0.000000 34 H 9.909961 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478190 4.894799 4.821658 1.768292 38 H 8.713357 4.021779 2.544922 3.482243 3.454396 39 H 10.416455 4.278496 4.487972 4.651811 3.448741 40 H 13.901050 4.516155 6.118425 4.701617 6.456066 41 H 12.881611 5.766059 6.551630 6.204166 5.486909 42 H 11.964002 4.685925 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596266 5.166214 5.904581 44 H 11.432338 6.842598 4.767221 5.174695 7.102938 45 H 4.570286 6.834522 5.859011 6.894129 6.664560 46 H 4.584599 5.546142 4.578336 5.999152 3.685753 47 H 2.667720 8.937570 7.673788 8.976750 8.131229 48 H 2.667347 8.015249 6.766781 8.330671 5.952932 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061703 4.609042 2.381088 0.000000 40 H 4.977733 6.181760 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206954 6.988947 4.556936 5.337558 4.233853 43 H 6.830303 5.665769 6.565513 8.234415 9.341154 44 H 7.102120 8.264603 3.738352 4.569109 6.585324 45 H 7.989529 6.769621 7.381985 9.192508 11.158742 46 H 5.410894 4.803207 4.449694 5.924740 9.460680 47 H 9.690121 8.521469 8.767008 10.624906 13.251732 48 H 7.718282 7.075756 6.508710 7.981313 11.877478 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392872 7.468864 0.000000 44 H 5.468304 4.156283 9.291934 0.000000 45 H 11.550393 9.158397 2.244361 10.207881 0.000000 46 H 8.378421 8.120471 4.776497 7.796878 4.282069 47 H 13.082083 11.137514 4.688861 11.499869 2.448300 48 H 10.402216 10.322473 6.323702 9.440349 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067956974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669794974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2512 991. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000678 -0.000003367 -0.000002001 2 9 0.000000391 -0.000003320 -0.000000907 3 9 0.000000102 0.000000004 -0.000000524 4 8 -0.000000198 0.000001327 0.000000658 5 7 -0.000000644 -0.000001690 0.000003082 6 7 0.000000285 0.000000072 -0.000001423 7 7 -0.000000723 -0.000000164 0.000003895 8 7 -0.000001038 -0.000002385 0.000005167 9 7 -0.000000378 0.000004820 0.000000359 10 6 0.000000007 -0.000000275 -0.000000023 11 6 0.000000436 -0.000000628 -0.000001863 12 6 -0.000000196 -0.000001840 0.000001305 13 6 -0.000000026 -0.000000236 -0.000000100 14 6 0.000000617 0.000001021 -0.000003114 15 6 0.000000459 -0.000000942 -0.000001700 16 6 0.000000236 -0.000001755 -0.000000506 17 6 -0.000000102 0.000001406 0.000000172 18 6 0.000000318 -0.000000682 -0.000001430 19 6 0.000000367 -0.000001703 -0.000000624 20 6 -0.000000102 0.000001514 -0.000000003 21 6 -0.000000596 -0.000002798 0.000003661 22 6 0.000000477 -0.000002406 -0.000001592 23 6 0.000000040 -0.000000062 -0.000000419 24 6 0.000000248 0.000000506 -0.000000991 25 6 -0.000001054 -0.000000490 0.000005181 26 6 0.000000180 -0.000000201 -0.000000993 27 6 0.000000001 0.000002329 -0.000000614 28 6 0.000000093 0.000000914 -0.000000651 29 6 -0.000000195 0.000003440 -0.000000233 30 6 -0.000000126 0.000002759 -0.000000373 31 6 -0.000000337 0.000003887 0.000000113 32 1 0.000000640 -0.000001804 -0.000002390 33 1 -0.000000242 -0.000001619 0.000001651 34 1 0.000000050 -0.000003151 0.000000768 35 1 0.000000406 0.000002189 -0.000002574 36 1 0.000000612 0.000001340 -0.000003174 37 1 0.000000906 0.000000730 -0.000004419 38 1 -0.000000518 0.000001434 0.000001924 39 1 -0.000000284 0.000002603 0.000000468 40 1 0.000000400 -0.000002924 -0.000001019 41 1 -0.000000240 0.000002766 0.000000225 42 1 -0.000000336 -0.000004156 0.000003013 43 1 0.000000602 -0.000003403 -0.000001667 44 1 -0.000001376 0.000000445 0.000006190 45 1 0.000000407 -0.000001593 -0.000001363 46 1 -0.000000055 0.000002859 -0.000000538 47 1 0.000000153 0.000000372 -0.000000700 48 1 -0.000000342 0.000004854 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006190 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000032 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -2.59D-11 DEPred=-8.41D-12 R= 3.08D+00 Trust test= 3.08D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-1.88442122D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003274 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 0.00000 -0.00004 -0.00004 -3.07005 D90 0.07128 -0.00000 0.00000 -0.00004 -0.00004 0.07124 D91 0.07358 -0.00000 0.00000 -0.00005 -0.00005 0.07353 D92 -3.06831 -0.00000 0.00000 -0.00005 -0.00005 -3.06836 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.023603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564426 2.599776 2 9 0 -3.557542 -0.955206 1.729966 3 9 0 -6.923253 -0.957185 -1.512646 4 8 0 -0.782797 0.323024 -1.210283 5 7 0 -2.190481 1.985942 0.815546 6 7 0 1.565191 -1.041340 0.233704 7 7 0 -1.982644 2.729254 -0.292310 8 7 0 -3.806306 3.454628 0.811003 9 7 0 8.667012 0.761020 -1.745555 10 6 0 -1.503978 -0.181567 -0.113329 11 6 0 -0.863018 -1.542978 0.272747 12 6 0 -1.380921 0.814006 1.059680 13 6 0 -2.968598 -0.394082 -0.487067 14 6 0 -0.774500 -2.470707 -0.935645 15 6 0 0.493438 -1.360961 0.887043 16 6 0 -3.929607 -0.773109 0.443005 17 6 0 -3.407209 -0.213336 -1.795955 18 6 0 2.658350 -0.932579 1.061957 19 6 0 -5.260546 -0.969043 0.133871 20 6 0 -4.733951 -0.399443 -2.159452 21 6 0 -3.286285 2.421619 1.449548 22 6 0 2.399022 -1.179754 2.382811 23 6 0 -5.637144 -0.774503 -1.182860 24 6 0 3.955754 -0.572924 0.480569 25 6 0 -2.976692 3.597027 -0.247139 26 6 0 5.120960 -0.528693 1.253756 27 6 0 4.036990 -0.265471 -0.881524 28 6 0 6.333023 -0.185283 0.687637 29 6 0 5.244356 0.078561 -1.459341 30 6 0 6.401079 0.120836 -0.675772 31 6 0 7.651095 0.474180 -1.265736 32 1 0 -1.516351 -1.984671 1.025792 33 1 0 -0.338592 1.115787 1.145184 34 1 0 -1.705203 0.377037 1.998919 35 1 0 -0.101482 -2.047675 -1.677025 36 1 0 -1.756167 -2.607078 -1.386165 37 1 0 -0.393830 -3.444381 -0.632706 38 1 0 -1.026784 1.259147 -1.300723 39 1 0 -2.679456 0.074535 -2.539655 40 1 0 -5.971758 -1.258725 0.891668 41 1 0 -5.066922 -0.258355 -3.176676 42 1 0 -3.653723 1.967973 2.354739 43 1 0 3.073732 -1.158479 3.221081 44 1 0 -3.098697 4.356359 -1.001187 45 1 0 5.086031 -0.768802 2.306791 46 1 0 3.137242 -0.299756 -1.477166 47 1 0 7.227837 -0.154777 1.291996 48 1 0 5.298215 0.315166 -2.512093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433317 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941222 3.369773 6.040001 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075652 4.858811 7 N 5.852283 4.488334 6.284001 2.841171 1.350205 8 N 7.008606 4.511431 5.880374 4.799391 2.183564 9 N 9.328494 12.824367 15.686390 9.475086 11.222514 10 C 3.786665 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543394 2.883933 6.361716 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140960 6.358525 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664772 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785898 3.399288 5.780869 4.212630 1.338865 22 C 1.710317 5.996439 10.105886 5.029178 5.791501 23 C 7.462298 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066768 5.110339 6.666049 25 C 6.972032 4.996914 6.157735 4.057082 2.083992 26 C 4.692396 8.702016 12.365260 6.453779 7.744197 27 C 4.963132 8.060554 11.000169 4.866699 6.835957 28 C 6.063432 9.975094 13.459789 7.382098 8.796630 29 C 6.277313 9.418798 12.211729 6.037248 8.005623 30 C 6.748423 10.301435 13.394040 7.206571 8.917262 31 C 8.171208 11.689778 14.646549 8.435429 10.172206 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236859 3.872031 7.397232 2.524681 2.072516 34 H 3.184679 2.297469 6.429563 3.339570 2.055345 35 H 4.386796 4.974478 6.910337 2.510428 5.181399 36 H 4.820709 3.960291 5.425581 3.092552 5.111946 37 H 3.909475 4.667685 7.042287 3.831217 5.900321 38 H 5.131445 4.526938 6.302808 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329440 3.892293 40 H 6.938939 2.573578 2.603267 5.817683 4.983142 41 H 8.298887 5.180634 2.589078 4.749571 5.408199 42 H 5.648158 2.990747 5.848337 4.863893 2.123798 43 H 2.442509 6.799893 11.062929 6.058436 6.586799 44 H 7.925262 5.990197 6.566778 4.655632 3.121579 45 H 4.421377 8.664804 12.603432 6.928567 7.922124 46 H 4.892391 7.452211 10.082016 3.978164 6.234226 47 H 6.760356 10.823905 14.448641 8.405948 9.670284 48 H 7.097906 9.901179 12.328100 6.218800 8.363327 6 7 8 9 10 6 N 0.000000 7 N 5.203960 0.000000 8 N 7.028512 2.251491 0.000000 9 N 7.589587 10.927078 13.014422 0.000000 10 C 3.206157 2.955339 4.401934 10.344161 0.000000 11 C 2.479790 4.452508 5.824838 10.010166 1.553489 12 C 3.578285 2.420356 3.594053 10.432311 1.543457 13 C 4.636130 3.281046 4.147205 11.760335 1.526419 14 C 2.980708 5.377089 6.881295 10.012100 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245514 12.877039 2.557949 17 C 5.434139 3.598495 4.517685 12.113576 2.540576 18 C 1.375802 6.064807 7.816799 6.845029 4.389795 19 C 6.826850 4.960209 4.705549 14.159881 3.846171 20 C 6.768930 4.565595 4.953584 13.457481 3.829727 21 C 6.083353 2.197314 1.321087 12.483893 3.520764 22 C 2.309349 6.452566 7.902795 7.752271 4.739251 23 C 7.345167 5.140502 5.021256 14.397337 4.310282 24 C 2.448499 6.838588 8.750997 5.378753 5.505865 25 C 6.509559 1.320303 1.352110 12.077418 4.057654 26 C 3.734543 7.966539 9.785651 4.820136 6.773421 27 C 2.820550 6.749189 8.844269 4.820512 5.594595 28 C 4.865297 8.865954 10.773587 3.501916 7.877826 29 C 4.202004 7.785734 9.923043 3.501749 6.886176 30 C 5.056047 8.788498 10.840452 2.586257 7.930808 31 C 6.448516 9.941924 12.019483 1.159565 9.250590 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018009 2.715248 4.196058 9.464836 2.150607 34 H 3.977845 3.295395 3.911182 11.034101 2.194111 35 H 2.727892 5.317448 7.084585 9.207603 2.809715 36 H 4.013343 5.451995 6.765715 10.959740 2.750784 37 H 3.219166 6.383883 7.831068 10.051004 3.485418 38 H 3.790124 2.022815 4.123745 9.716773 1.926986 39 H 5.191697 3.547342 4.890985 11.394919 2.708208 40 H 7.568736 5.763576 5.187618 15.010926 4.704396 41 H 7.498578 5.172827 5.592583 13.845872 4.699421 42 H 6.386847 3.221634 2.148615 13.041076 3.915774 43 H 3.348707 7.281849 8.626944 7.722482 5.747006 44 H 7.239611 2.096557 2.144263 12.325277 4.891236 45 H 4.094909 8.304089 9.957330 5.620079 7.044860 46 H 2.438928 6.065643 8.218515 5.636988 4.838899 47 H 5.828511 9.780625 11.619444 3.483766 8.844222 48 H 4.828559 7.985372 10.187811 3.483556 7.229844 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400713 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816287 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376860 22 C 3.901948 4.473670 6.137168 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544280 6.993923 5.289853 3.574053 25 C 5.581895 3.464024 3.998322 6.491616 6.157094 26 C 6.148101 6.641910 8.275841 6.581895 4.716048 27 C 5.193693 5.855537 7.017864 5.293055 4.109099 28 C 7.334744 7.787293 9.377829 7.640359 5.960095 29 C 6.552063 7.126053 8.283799 6.557411 5.490807 30 C 7.512328 8.003237 9.385713 7.633646 6.287952 31 C 8.884029 9.332757 10.683543 8.931515 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587628 5.716929 3.413998 5.323684 6.974751 42 H 4.944645 2.859099 3.758266 6.230444 5.516781 43 H 4.933407 5.329755 7.130528 5.814568 3.485204 44 H 6.436098 4.443669 4.779951 7.212144 7.011177 45 H 6.334656 6.773628 8.533646 6.910549 4.843372 46 H 4.539810 5.299987 6.186314 4.506439 3.702073 47 H 8.272116 8.666212 10.353243 8.623417 6.853540 48 H 7.012048 7.590604 8.540724 6.864702 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182212 6.836634 4.138273 4.804062 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887990 7.715250 1.466499 9.231322 9.083544 25 C 4.525752 4.135582 7.347432 5.119586 4.766201 26 C 9.090094 9.062553 2.502870 10.451016 10.430051 27 C 8.091894 7.500334 2.474430 9.379245 8.864562 28 C 10.282361 10.051922 3.768526 11.633219 11.429335 29 C 9.407754 8.663030 3.750569 10.676552 10.014252 30 C 10.429471 9.877702 4.258803 11.740395 11.245483 31 C 11.772348 11.092335 5.685475 13.067221 12.447944 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631032 5.440121 5.704010 34 H 2.948164 4.200766 4.651192 4.234478 5.202719 35 H 4.557805 3.782430 4.045014 5.573036 4.940564 36 H 3.381294 2.936642 5.318384 4.156241 3.786664 37 H 4.560106 4.568725 4.300795 5.513607 5.517178 38 H 3.949308 2.842514 4.895522 4.994761 4.151076 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353263 4.695438 7.065887 4.017488 5.210516 43 H 7.544068 8.250245 2.210291 8.889711 9.512423 44 H 5.393287 4.648543 8.085359 5.858486 5.160745 45 H 9.206272 9.448608 2.733142 10.574183 10.794249 46 H 7.338356 6.552781 2.660254 8.577076 7.901338 47 H 11.206769 11.074434 4.640916 12.568373 12.452178 48 H 9.750366 8.750804 4.615148 10.960737 10.063765 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761440 8.801034 0.000000 24 C 7.896413 2.531834 9.738137 0.000000 25 C 2.087146 7.657191 5.202293 8.122614 0.000000 26 C 8.912040 3.017879 11.033328 1.399100 9.211201 27 C 8.141543 3.764935 9.692203 1.398722 8.032003 28 C 9.995375 4.397607 12.129750 2.417551 10.092099 29 C 9.312539 4.943825 10.918388 2.418300 9.024115 30 C 10.181140 5.202204 12.082118 2.792497 10.010506 31 C 11.436414 6.605427 13.347036 4.219189 11.123829 32 H 4.767350 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780973 6.088320 4.662066 3.880037 34 H 2.642337 4.406317 5.187477 5.937529 4.126717 35 H 6.316092 4.846450 5.701642 4.826102 6.494156 36 H 5.972463 5.788611 4.296702 6.344171 6.424794 37 H 6.863820 4.692749 5.909590 5.329495 7.510077 38 H 3.744419 5.590420 5.040342 5.599568 3.221469 39 H 4.668060 7.182955 3.362987 7.318945 4.213303 40 H 4.589980 8.502922 2.156410 9.959659 5.817699 41 H 5.635147 9.353993 2.137023 9.740794 5.274013 42 H 1.077115 6.822367 4.895891 8.238496 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441032 44 H 3.128021 8.504405 5.727344 8.732623 1.077061 45 H 9.000518 2.719316 11.276709 2.156614 9.517906 46 H 7.565266 4.027256 8.792147 2.139464 7.353780 47 H 10.826329 5.055483 13.115514 3.397027 10.980774 48 H 9.686351 5.882193 11.069612 3.398077 9.185571 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702877 5.016088 6.812677 6.247294 7.051877 34 H 6.926191 6.456203 8.163868 7.768205 8.539990 35 H 6.178243 4.575590 7.103730 5.757278 6.927355 36 H 7.654001 6.268848 8.694868 7.498354 8.630575 37 H 6.517122 5.458896 7.590492 6.699521 7.673552 38 H 6.893221 5.304903 7.759298 6.383270 7.540521 39 H 8.694845 6.926446 9.576413 7.997117 9.269968 40 H 11.122609 10.213021 12.353199 11.537624 12.547794 41 H 11.112819 9.388769 12.037316 10.458738 11.743651 42 H 9.189155 8.637636 10.351369 9.863716 10.662784 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824015 8.502569 10.603583 9.387012 10.406311 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370143 3.318767 0.000000 34 H 9.909981 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719848 4.512907 1.770738 37 H 8.970878 2.478189 4.894801 4.821658 1.768292 38 H 8.713379 4.021779 2.544920 3.482242 3.454397 39 H 10.416471 4.278499 4.487971 4.651809 3.448747 40 H 13.901060 4.516153 6.118426 4.701617 6.456064 41 H 12.881625 5.766061 6.551629 6.204165 5.486913 42 H 11.964037 4.685922 3.630336 2.540554 6.708127 43 H 6.614329 5.154682 4.596258 5.166209 5.904582 44 H 11.432381 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858971 6.894099 6.664578 46 H 4.584599 5.546139 4.578417 5.999208 3.685715 47 H 2.667720 8.937572 7.673769 8.976735 8.131240 48 H 2.667347 8.015247 6.766850 8.330722 5.952905 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609046 2.381089 0.000000 40 H 4.977729 6.181755 5.966492 4.938706 0.000000 41 H 4.436612 6.201640 4.705819 2.493313 4.286128 42 H 6.206946 6.988942 4.556934 5.337546 4.233845 43 H 6.830305 5.665775 6.565505 8.234413 9.341151 44 H 7.102116 8.264601 3.738351 4.569099 6.585328 45 H 7.989546 6.769656 7.381954 9.192499 11.158731 46 H 5.410865 4.803149 4.449767 5.924774 9.460702 47 H 9.690132 8.521489 8.766992 10.624904 13.251727 48 H 7.718259 7.075709 6.508773 7.981346 11.877500 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392871 7.468863 0.000000 44 H 5.468295 4.156283 9.291925 0.000000 45 H 11.550386 9.158359 2.244353 10.207829 0.000000 46 H 8.378446 8.120548 4.776501 7.796981 4.282069 47 H 13.082082 11.137497 4.688856 11.499842 2.448299 48 H 10.402242 10.322549 6.323704 9.440456 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063565754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665403709 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2027. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2027. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 809 239. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000622 -0.000003127 -0.000002035 2 9 0.000000411 -0.000003359 -0.000000744 3 9 0.000000117 0.000000012 -0.000000531 4 8 -0.000000254 0.000001438 0.000000606 5 7 -0.000000429 -0.000001767 0.000002884 6 7 0.000000299 0.000000202 -0.000001357 7 7 -0.000000965 -0.000000211 0.000003988 8 7 -0.000000852 -0.000001984 0.000004991 9 7 -0.000000436 0.000004828 0.000000386 10 6 0.000000012 -0.000000308 0.000000076 11 6 0.000000453 -0.000000617 -0.000001836 12 6 -0.000000129 -0.000001799 0.000001379 13 6 0.000000103 -0.000000196 -0.000000159 14 6 0.000000587 0.000001017 -0.000003067 15 6 0.000000443 -0.000001158 -0.000001760 16 6 0.000000246 -0.000001705 -0.000000591 17 6 -0.000000147 0.000001397 0.000000139 18 6 0.000000349 -0.000000616 -0.000001284 19 6 0.000000155 -0.000001708 -0.000000757 20 6 -0.000000106 0.000001492 0.000000044 21 6 -0.000000598 -0.000002985 0.000003634 22 6 0.000000577 -0.000002580 -0.000001712 23 6 0.000000146 -0.000000057 -0.000000370 24 6 0.000000118 0.000000491 -0.000000980 25 6 -0.000001137 -0.000000579 0.000005184 26 6 0.000000285 -0.000000193 -0.000001066 27 6 -0.000000064 0.000002338 -0.000000544 28 6 0.000000077 0.000000902 -0.000000707 29 6 -0.000000168 0.000003465 -0.000000232 30 6 -0.000000123 0.000002730 -0.000000190 31 6 -0.000000204 0.000003898 0.000000041 32 1 0.000000634 -0.000001819 -0.000002362 33 1 -0.000000254 -0.000001640 0.000001646 34 1 0.000000034 -0.000003173 0.000000802 35 1 0.000000419 0.000002208 -0.000002599 36 1 0.000000592 0.000001326 -0.000003196 37 1 0.000000916 0.000000716 -0.000004427 38 1 -0.000000498 0.000001426 0.000001874 39 1 -0.000000270 0.000002603 0.000000472 40 1 0.000000431 -0.000002916 -0.000001004 41 1 -0.000000236 0.000002758 0.000000255 42 1 -0.000000438 -0.000004245 0.000003141 43 1 0.000000590 -0.000003419 -0.000001705 44 1 -0.000001377 0.000000421 0.000006236 45 1 0.000000393 -0.000001625 -0.000001332 46 1 -0.000000092 0.000002877 -0.000000558 47 1 0.000000115 0.000000353 -0.000000739 48 1 -0.000000344 0.000004889 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000031 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 5.46D-11 DEPred=-1.02D-11 R=-5.33D+00 Trust test=-5.33D+00 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-1.80013628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07005 0.00000 0.00000 0.00004 0.00004 -3.07002 D90 0.07124 0.00000 0.00000 0.00004 0.00004 0.07128 D91 0.07353 0.00000 0.00000 0.00004 0.00004 0.07357 D92 -3.06836 0.00000 0.00000 0.00004 0.00004 -3.06832 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.676025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564436 2.599781 2 9 0 -3.557543 -0.955188 1.729971 3 9 0 -6.923254 -0.957183 -1.512641 4 8 0 -0.782795 0.323007 -1.210288 5 7 0 -2.190471 1.985943 0.815531 6 7 0 1.565187 -1.041343 0.233711 7 7 0 -1.982636 2.729245 -0.292332 8 7 0 -3.806284 3.454643 0.810987 9 7 0 8.666996 0.761056 -1.745553 10 6 0 -1.503976 -0.181574 -0.113331 11 6 0 -0.863020 -1.542985 0.272755 12 6 0 -1.380915 0.814006 1.059672 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470721 -0.935632 15 6 0 0.493435 -1.360967 0.887050 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407207 -0.213352 -1.795956 18 6 0 2.658348 -0.932585 1.061963 19 6 0 -5.260548 -0.969033 0.133876 20 6 0 -4.733949 -0.399457 -2.159452 21 6 0 -3.286268 2.421633 1.449536 22 6 0 2.399022 -1.179766 2.382815 23 6 0 -5.637144 -0.774504 -1.182857 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976676 3.597026 -0.247162 26 6 0 5.120965 -0.528740 1.253748 27 6 0 4.036973 -0.265417 -0.881508 28 6 0 6.333025 -0.185320 0.687628 29 6 0 5.244335 0.078624 -1.459325 30 6 0 6.401068 0.120853 -0.675769 31 6 0 7.651081 0.474208 -1.265733 32 1 0 -1.516355 -1.984671 1.025802 33 1 0 -0.338584 1.115784 1.145172 34 1 0 -1.705198 0.377044 1.998914 35 1 0 -0.101486 -2.047696 -1.677015 36 1 0 -1.756172 -2.607094 -1.386150 37 1 0 -0.393836 -3.444394 -0.632686 38 1 0 -1.026780 1.259131 -1.300736 39 1 0 -2.679452 0.074510 -2.539659 40 1 0 -5.971760 -1.258704 0.891676 41 1 0 -5.066919 -0.258377 -3.176678 42 1 0 -3.653704 1.967997 2.354733 43 1 0 3.073734 -1.158491 3.221084 44 1 0 -3.098680 4.356354 -1.001215 45 1 0 5.086046 -0.768895 2.306773 46 1 0 3.137217 -0.299667 -1.477141 47 1 0 7.227848 -0.154851 1.291978 48 1 0 5.298184 0.315272 -2.512069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518678 4.240064 6.279773 0.000000 5 N 4.941232 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075647 4.858800 7 N 5.852294 4.488328 6.283997 2.841169 1.350205 8 N 7.008615 4.511431 5.880388 4.799394 2.183564 9 N 9.328493 12.824357 15.686379 9.475069 11.222481 10 C 3.786670 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543403 2.883931 6.361716 2.398238 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822548 14 C 3.954060 4.140964 6.358526 2.807209 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210164 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921506 4.310580 5.664766 19 C 6.520915 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785906 3.399287 5.780879 4.212633 1.338865 22 C 1.710317 5.996442 10.105887 5.029183 5.791506 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066764 5.110333 6.666035 25 C 6.972042 4.996910 6.157738 4.057084 2.083992 26 C 4.692397 8.702021 12.365262 6.453784 7.744209 27 C 4.963131 8.060539 11.000157 4.866672 6.835907 28 C 6.063433 9.975095 13.459788 7.382098 8.796632 29 C 6.277311 9.418782 12.211714 6.037221 8.005572 30 C 6.748423 10.301427 13.394032 7.206557 8.917235 31 C 8.171208 11.689769 14.646539 8.435414 10.172176 32 H 2.788452 2.392100 6.060857 3.295996 4.032917 33 H 3.236870 3.872030 7.397232 2.524681 2.072517 34 H 3.184688 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974480 6.910337 2.510428 5.181397 36 H 4.820705 3.960296 5.425582 3.092553 5.111947 37 H 3.909467 4.667691 7.042289 3.831217 5.900321 38 H 5.131455 4.526936 6.302805 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938942 2.573578 2.603267 5.817682 4.983139 41 H 8.298888 5.180633 2.589078 4.749570 5.408202 42 H 5.648165 2.990749 5.848351 4.863896 2.123798 43 H 2.442510 6.799896 11.062931 6.058441 6.586806 44 H 7.925273 5.990193 6.566780 4.655633 3.121579 45 H 4.421378 8.664817 12.603439 6.928583 7.922161 46 H 4.892388 7.452187 10.081997 3.978118 6.234149 47 H 6.760358 10.823911 14.448644 8.405955 9.670301 48 H 7.097904 9.901156 12.328080 6.218762 8.363254 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028502 2.251491 0.000000 9 N 7.589586 10.927043 13.014378 0.000000 10 C 3.206151 2.955338 4.401938 10.344147 0.000000 11 C 2.479790 4.452506 5.824842 10.010164 1.553489 12 C 3.578274 2.420356 3.594054 10.432287 1.543457 13 C 4.636126 3.281043 4.147213 11.760322 1.526419 14 C 2.980712 5.377087 6.881301 10.012107 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074046 4.245519 12.877028 2.557949 17 C 5.434135 3.598495 4.517699 12.113562 2.540576 18 C 1.375802 6.064803 7.816791 6.845028 4.389792 19 C 6.826848 4.960204 4.705557 14.159871 3.846171 20 C 6.768927 4.565593 4.953600 13.457468 3.829727 21 C 6.083342 2.197314 1.321087 12.483855 3.520767 22 C 2.309349 6.452573 7.902798 7.752271 4.739254 23 C 7.345164 5.140498 5.021269 14.397326 4.310281 24 C 2.448498 6.838576 8.750979 5.378753 5.505859 25 C 6.509549 1.320303 1.352110 12.077376 4.057656 26 C 3.734541 7.966554 9.785661 4.820136 6.773425 27 C 2.820550 6.749134 8.844211 4.820512 5.594573 28 C 4.865295 8.865959 10.773586 3.501916 7.877826 29 C 4.202003 7.785677 9.922980 3.501749 6.886154 30 C 5.056046 8.788471 10.840417 2.586257 7.930796 31 C 6.448514 9.941892 12.019442 1.159565 9.250576 32 H 3.318611 4.916899 5.905595 10.905047 2.132823 33 H 3.017997 2.715250 4.196056 9.464808 2.150606 34 H 3.977836 3.295395 3.911182 11.034079 2.194111 35 H 2.727896 5.317446 7.084590 9.207609 2.809714 36 H 4.013347 5.451994 6.765724 10.959746 2.750785 37 H 3.219173 6.383882 7.831073 10.051018 3.485418 38 H 3.790118 2.022813 4.123747 9.716750 1.926986 39 H 5.191692 3.547344 4.891000 11.394903 2.708207 40 H 7.568734 5.763569 5.187623 15.010916 4.704396 41 H 7.498575 5.172827 5.592601 13.845858 4.699421 42 H 6.386837 3.221634 2.148615 13.041039 3.915779 43 H 3.348707 7.281858 8.626947 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325232 4.891237 45 H 4.094907 8.304131 9.957368 5.620080 7.044874 46 H 2.438929 6.065556 8.218429 5.636988 4.838863 47 H 5.828509 9.780647 11.619461 3.483766 8.844227 48 H 4.828559 7.985289 10.187723 3.483556 7.229813 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876369 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432145 5.994423 5.376859 22 C 3.901949 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544269 6.993918 5.289856 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641918 8.275844 6.581887 4.716048 27 C 5.193692 5.855497 7.017845 5.293072 4.109098 28 C 7.334742 7.787294 9.377829 7.640354 5.960094 29 C 6.552061 7.126014 8.283779 6.557427 5.490806 30 C 7.512326 8.003217 9.385702 7.633652 6.287951 31 C 8.884027 9.332735 10.683531 8.931522 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560889 4.885708 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587627 5.716930 3.413997 5.323681 6.974750 42 H 4.944648 2.859099 3.758275 6.230450 5.516780 43 H 4.933408 5.329760 7.130530 5.814566 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334653 6.773656 8.533657 6.910532 4.843370 46 H 4.539809 5.299925 6.186285 4.506470 3.702072 47 H 8.272114 8.666224 10.353247 8.623407 6.853539 48 H 7.012047 7.590549 8.540697 6.864726 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410764 4.182224 6.836625 4.138280 4.804074 22 C 6.631725 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083539 25 C 4.525751 4.135590 7.347427 5.119585 4.766208 26 C 9.090097 9.062554 2.502870 10.451019 10.430053 27 C 8.091878 7.500316 2.474429 9.379231 8.864547 28 C 10.282361 10.051920 3.768525 11.633219 11.429333 29 C 9.407738 8.663010 3.750569 10.676537 10.014235 30 C 10.429462 9.877691 4.258802 11.740386 11.245473 31 C 11.772337 11.092322 5.685475 13.067212 12.447932 32 H 2.762487 3.830824 4.305384 3.980708 4.797047 33 H 4.117811 4.453458 3.631025 5.440120 5.704010 34 H 2.948164 4.200767 4.651187 4.234478 5.202721 35 H 4.557806 3.782427 4.045016 5.573038 4.940562 36 H 3.381298 2.936641 5.318385 4.156245 3.786663 37 H 4.560110 4.568724 4.300796 5.513612 5.517177 38 H 3.949306 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353271 4.695451 7.065878 4.017498 5.210531 43 H 7.544071 8.250247 2.210291 8.889713 9.512425 44 H 5.393286 4.648550 8.085354 5.858485 5.160751 45 H 9.206282 9.448617 2.733142 10.574192 10.794256 46 H 7.338332 6.552753 2.660253 8.577055 7.901314 47 H 11.206774 11.074437 4.640916 12.568378 12.452180 48 H 9.750342 8.750777 4.615147 10.960716 10.063741 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761450 8.801035 0.000000 24 C 7.896396 2.531834 9.738133 0.000000 25 C 2.087146 7.657196 5.202296 8.122598 0.000000 26 C 8.912048 3.017880 11.033329 1.399100 9.211215 27 C 8.141490 3.764934 9.692188 1.398722 8.031945 28 C 9.995374 4.397609 12.129749 2.417550 10.092102 29 C 9.312484 4.943824 10.918372 2.418300 9.024052 30 C 10.181110 5.202204 12.082109 2.792497 10.010473 31 C 11.436379 6.605427 13.347025 4.219188 11.123791 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780978 6.088320 4.662052 3.880037 34 H 2.642336 4.406320 5.187478 5.937518 4.126717 35 H 6.316095 4.846448 5.701641 4.826106 6.494157 36 H 5.972470 5.788610 4.296703 6.344174 6.424798 37 H 6.863824 4.692744 5.909592 5.329501 7.510079 38 H 3.744422 5.590428 5.040339 5.599561 3.221470 39 H 4.668072 7.182956 3.362987 7.318939 4.213313 40 H 4.589984 8.502924 2.156410 9.959656 5.817697 41 H 5.635160 9.353994 2.137022 9.740789 5.274022 42 H 1.077115 6.822367 4.895904 8.238479 3.143558 43 H 7.510346 1.076282 9.768395 2.937898 8.441039 44 H 3.128021 8.504411 5.727346 8.732608 1.077061 45 H 9.000554 2.719319 11.276717 2.156614 9.517948 46 H 7.565188 4.027253 8.792126 2.139464 7.353690 47 H 10.826344 5.055486 13.115517 3.397027 10.980794 48 H 9.686274 5.882191 11.069590 3.398077 9.185480 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702888 5.016039 6.812679 6.247247 7.051853 34 H 6.926198 6.456169 8.163869 7.768171 8.539972 35 H 6.178236 4.575608 7.103725 5.757294 6.927360 36 H 7.653995 6.268863 8.694864 7.498369 8.630580 37 H 6.517109 5.458926 7.590485 6.699550 7.673563 38 H 6.893232 5.304865 7.759302 6.383231 7.540504 39 H 8.694846 6.926426 9.576410 7.997095 9.269956 40 H 11.122612 10.213008 12.353199 11.537610 12.547787 41 H 11.112820 9.388754 12.037314 10.458721 11.743641 42 H 9.189162 8.637587 10.351366 9.863664 10.662755 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824030 8.502508 10.603587 9.386945 10.406277 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370116 3.318767 0.000000 34 H 9.909961 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478189 4.894799 4.821658 1.768292 38 H 8.713358 4.021779 2.544922 3.482243 3.454396 39 H 10.416456 4.278496 4.487972 4.651811 3.448741 40 H 13.901051 4.516155 6.118425 4.701617 6.456067 41 H 12.881612 5.766059 6.551630 6.204166 5.486909 42 H 11.964003 4.685926 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596265 5.166213 5.904581 44 H 11.432340 6.842598 4.767221 5.174695 7.102938 45 H 4.570286 6.834522 5.859005 6.894124 6.664562 46 H 4.584599 5.546141 4.578343 5.999156 3.685750 47 H 2.667720 8.937570 7.673784 8.976746 8.131231 48 H 2.667347 8.015249 6.766786 8.330675 5.952930 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061703 4.609042 2.381088 0.000000 40 H 4.977734 6.181760 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206955 6.988947 4.556937 5.337558 4.233853 43 H 6.830303 5.665769 6.565513 8.234415 9.341153 44 H 7.102120 8.264603 3.738352 4.569109 6.585325 45 H 7.989531 6.769625 7.381981 9.192507 11.158741 46 H 5.410891 4.803202 4.449701 5.924743 9.460682 47 H 9.690122 8.521472 8.767006 10.624906 13.251731 48 H 7.718281 7.075752 6.508715 7.981316 11.877480 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392872 7.468863 0.000000 44 H 5.468304 4.156283 9.291933 0.000000 45 H 11.550392 9.158390 2.244360 10.207874 0.000000 46 H 8.378423 8.120478 4.776497 7.796887 4.282069 47 H 13.082083 11.137509 4.688860 11.499865 2.448300 48 H 10.402219 10.322479 6.323702 9.440358 4.943850 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067661165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669499169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3323. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1471 396. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000692 -0.000003374 -0.000002003 2 9 0.000000395 -0.000003320 -0.000000903 3 9 0.000000109 0.000000005 -0.000000522 4 8 -0.000000207 0.000001325 0.000000651 5 7 -0.000000644 -0.000001682 0.000003071 6 7 0.000000287 0.000000070 -0.000001437 7 7 -0.000000732 -0.000000183 0.000003884 8 7 -0.000001070 -0.000002408 0.000005155 9 7 -0.000000375 0.000004819 0.000000359 10 6 0.000000016 -0.000000271 -0.000000019 11 6 0.000000435 -0.000000631 -0.000001864 12 6 -0.000000203 -0.000001837 0.000001304 13 6 -0.000000011 -0.000000233 -0.000000095 14 6 0.000000616 0.000001020 -0.000003112 15 6 0.000000447 -0.000000935 -0.000001693 16 6 0.000000223 -0.000001757 -0.000000501 17 6 -0.000000109 0.000001407 0.000000158 18 6 0.000000319 -0.000000691 -0.000001407 19 6 0.000000365 -0.000001702 -0.000000630 20 6 -0.000000105 0.000001513 -0.000000000 21 6 -0.000000587 -0.000002785 0.000003673 22 6 0.000000474 -0.000002398 -0.000001592 23 6 0.000000041 -0.000000063 -0.000000416 24 6 0.000000244 0.000000504 -0.000000992 25 6 -0.000001019 -0.000000474 0.000005207 26 6 0.000000194 -0.000000199 -0.000000992 27 6 0.000000004 0.000002332 -0.000000623 28 6 0.000000094 0.000000916 -0.000000660 29 6 -0.000000188 0.000003442 -0.000000229 30 6 -0.000000126 0.000002758 -0.000000366 31 6 -0.000000349 0.000003886 0.000000117 32 1 0.000000639 -0.000001805 -0.000002390 33 1 -0.000000242 -0.000001621 0.000001649 34 1 0.000000049 -0.000003151 0.000000770 35 1 0.000000408 0.000002190 -0.000002576 36 1 0.000000610 0.000001339 -0.000003175 37 1 0.000000906 0.000000730 -0.000004418 38 1 -0.000000519 0.000001435 0.000001926 39 1 -0.000000281 0.000002605 0.000000467 40 1 0.000000402 -0.000002924 -0.000001020 41 1 -0.000000239 0.000002766 0.000000226 42 1 -0.000000337 -0.000004154 0.000003014 43 1 0.000000598 -0.000003402 -0.000001671 44 1 -0.000001379 0.000000446 0.000006186 45 1 0.000000406 -0.000001594 -0.000001362 46 1 -0.000000057 0.000002859 -0.000000539 47 1 0.000000149 0.000000370 -0.000000702 48 1 -0.000000343 0.000004854 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006186 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000032 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 1.55D-11 DEPred=-8.68D-12 R=-1.78D+00 Trust test=-1.78D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.92406971D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00004 -0.00004 -3.07006 D90 0.07128 -0.00000 0.00000 -0.00004 -0.00004 0.07124 D91 0.07357 -0.00000 0.00000 -0.00004 -0.00004 0.07353 D92 -3.06832 -0.00000 0.00000 -0.00004 -0.00004 -3.06836 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-9.675786D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564425 2.599775 2 9 0 -3.557542 -0.955207 1.729966 3 9 0 -6.923253 -0.957185 -1.512646 4 8 0 -0.782798 0.323025 -1.210282 5 7 0 -2.190482 1.985942 0.815547 6 7 0 1.565191 -1.041340 0.233704 7 7 0 -1.982645 2.729254 -0.292309 8 7 0 -3.806307 3.454628 0.811005 9 7 0 8.667013 0.761018 -1.745555 10 6 0 -1.503978 -0.181566 -0.113329 11 6 0 -0.863018 -1.542978 0.272747 12 6 0 -1.380922 0.814006 1.059681 13 6 0 -2.968598 -0.394081 -0.487067 14 6 0 -0.774500 -2.470706 -0.935646 15 6 0 0.493438 -1.360961 0.887043 16 6 0 -3.929606 -0.773109 0.443005 17 6 0 -3.407209 -0.213335 -1.795955 18 6 0 2.658350 -0.932578 1.061957 19 6 0 -5.260546 -0.969044 0.133870 20 6 0 -4.733951 -0.399442 -2.159452 21 6 0 -3.286286 2.421618 1.449549 22 6 0 2.399022 -1.179753 2.382810 23 6 0 -5.637144 -0.774503 -1.182860 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976693 3.597027 -0.247138 26 6 0 5.120960 -0.528690 1.253757 27 6 0 4.036992 -0.265474 -0.881525 28 6 0 6.333022 -0.185280 0.687637 29 6 0 5.244357 0.078557 -1.459341 30 6 0 6.401080 0.120835 -0.675772 31 6 0 7.651096 0.474179 -1.265736 32 1 0 -1.516350 -1.984671 1.025791 33 1 0 -0.338592 1.115788 1.145184 34 1 0 -1.705203 0.377037 1.998919 35 1 0 -0.101482 -2.047674 -1.677026 36 1 0 -1.756166 -2.607077 -1.386166 37 1 0 -0.393829 -3.444380 -0.632707 38 1 0 -1.026784 1.259148 -1.300722 39 1 0 -2.679456 0.074537 -2.539655 40 1 0 -5.971757 -1.258726 0.891668 41 1 0 -5.066922 -0.258353 -3.176676 42 1 0 -3.653724 1.967972 2.354740 43 1 0 3.073732 -1.158479 3.221080 44 1 0 -3.098698 4.356360 -1.001185 45 1 0 5.086030 -0.768796 2.306792 46 1 0 3.137244 -0.299762 -1.477168 47 1 0 7.227836 -0.154772 1.291998 48 1 0 5.298217 0.315159 -2.512095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941221 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075652 4.858812 7 N 5.852282 4.488334 6.284001 2.841171 1.350205 8 N 7.008606 4.511432 5.880374 4.799391 2.183564 9 N 9.328494 12.824368 15.686391 9.475087 11.222516 10 C 3.786665 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543394 2.883933 6.361715 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140960 6.358525 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664773 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785897 3.399288 5.780869 4.212630 1.338865 22 C 1.710317 5.996439 10.105886 5.029178 5.791501 23 C 7.462297 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066768 5.110340 6.666050 25 C 6.972031 4.996914 6.157735 4.057082 2.083992 26 C 4.692396 8.702016 12.365260 6.453778 7.744196 27 C 4.963132 8.060555 11.000170 4.866701 6.835960 28 C 6.063432 9.975094 13.459789 7.382098 8.796629 29 C 6.277313 9.418799 12.211730 6.037250 8.005626 30 C 6.748423 10.301436 13.394041 7.206571 8.917263 31 C 8.171208 11.689779 14.646550 8.435430 10.172208 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236859 3.872031 7.397232 2.524681 2.072516 34 H 3.184678 2.297469 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910336 2.510428 5.181399 36 H 4.820709 3.960291 5.425581 3.092552 5.111946 37 H 3.909476 4.667685 7.042287 3.831217 5.900321 38 H 5.131445 4.526938 6.302808 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329440 3.892293 40 H 6.938939 2.573578 2.603267 5.817683 4.983142 41 H 8.298886 5.180634 2.589078 4.749571 5.408199 42 H 5.648157 2.990747 5.848337 4.863893 2.123798 43 H 2.442509 6.799893 11.062929 6.058436 6.586799 44 H 7.925261 5.990197 6.566778 4.655632 3.121579 45 H 4.421377 8.664803 12.603431 6.928566 7.922122 46 H 4.892392 7.452212 10.082017 3.978167 6.234231 47 H 6.760356 10.823904 14.448641 8.405947 9.670283 48 H 7.097906 9.901180 12.328101 6.218803 8.363332 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028513 2.251491 0.000000 9 N 7.589587 10.927081 13.014424 0.000000 10 C 3.206157 2.955339 4.401934 10.344162 0.000000 11 C 2.479790 4.452508 5.824838 10.010166 1.553489 12 C 3.578285 2.420356 3.594053 10.432312 1.543457 13 C 4.636130 3.281046 4.147205 11.760336 1.526419 14 C 2.980708 5.377089 6.881295 10.012100 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245514 12.877040 2.557949 17 C 5.434139 3.598495 4.517684 12.113577 2.540576 18 C 1.375802 6.064808 7.816800 6.845029 4.389795 19 C 6.826850 4.960209 4.705549 14.159882 3.846171 20 C 6.768930 4.565594 4.953584 13.457482 3.829727 21 C 6.083353 2.197314 1.321087 12.483895 3.520764 22 C 2.309349 6.452566 7.902795 7.752271 4.739251 23 C 7.345167 5.140502 5.021256 14.397338 4.310281 24 C 2.448499 6.838589 8.750998 5.378753 5.505865 25 C 6.509559 1.320303 1.352110 12.077420 4.057654 26 C 3.734543 7.966538 9.785650 4.820136 6.773420 27 C 2.820550 6.749193 8.844273 4.820512 5.594597 28 C 4.865297 8.865953 10.773586 3.501916 7.877826 29 C 4.202004 7.785738 9.923046 3.501749 6.886178 30 C 5.056048 8.788500 10.840453 2.586257 7.930809 31 C 6.448516 9.941926 12.019485 1.159565 9.250591 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018010 2.715248 4.196058 9.464838 2.150607 34 H 3.977846 3.295395 3.911182 11.034102 2.194111 35 H 2.727892 5.317448 7.084585 9.207603 2.809715 36 H 4.013343 5.451995 6.765715 10.959740 2.750784 37 H 3.219166 6.383883 7.831068 10.051003 3.485418 38 H 3.790124 2.022815 4.123745 9.716775 1.926986 39 H 5.191697 3.547342 4.890985 11.394920 2.708208 40 H 7.568736 5.763576 5.187618 15.010926 4.704396 41 H 7.498578 5.172827 5.592582 13.845873 4.699421 42 H 6.386848 3.221634 2.148615 13.041078 3.915774 43 H 3.348707 7.281849 8.626944 7.722481 5.747006 44 H 7.239612 2.096557 2.144263 12.325280 4.891236 45 H 4.094910 8.304086 9.957327 5.620079 7.044859 46 H 2.438928 6.065649 8.218521 5.636988 4.838902 47 H 5.828511 9.780624 11.619443 3.483766 8.844221 48 H 4.828559 7.985377 10.187817 3.483556 7.229846 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816287 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376860 22 C 3.901948 4.473670 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544281 6.993923 5.289852 3.574053 25 C 5.581895 3.464024 3.998322 6.491616 6.157094 26 C 6.148101 6.641909 8.275841 6.581896 4.716048 27 C 5.193693 5.855539 7.017865 5.293054 4.109099 28 C 7.334744 7.787292 9.377829 7.640359 5.960096 29 C 6.552063 7.126056 8.283800 6.557410 5.490807 30 C 7.512328 8.003238 9.385713 7.633646 6.287952 31 C 8.884029 9.332758 10.683544 8.931515 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587628 5.716929 3.413998 5.323684 6.974751 42 H 4.944645 2.859099 3.758266 6.230444 5.516781 43 H 4.933407 5.329755 7.130527 5.814568 3.485204 44 H 6.436098 4.443669 4.779951 7.212144 7.011177 45 H 6.334656 6.773626 8.533645 6.910551 4.843372 46 H 4.539810 5.299990 6.186316 4.506438 3.702073 47 H 8.272116 8.666211 10.353242 8.623418 6.853540 48 H 7.012048 7.590607 8.540725 6.864701 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182212 6.836634 4.138273 4.804062 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715251 1.466499 9.231322 9.083545 25 C 4.525752 4.135582 7.347433 5.119586 4.766201 26 C 9.090094 9.062552 2.502870 10.451015 10.430051 27 C 8.091895 7.500335 2.474430 9.379246 8.864563 28 C 10.282361 10.051922 3.768526 11.633219 11.429335 29 C 9.407755 8.663031 3.750569 10.676553 10.014253 30 C 10.429471 9.877703 4.258803 11.740395 11.245484 31 C 11.772348 11.092336 5.685475 13.067222 12.447945 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631032 5.440121 5.704009 34 H 2.948164 4.200766 4.651193 4.234478 5.202719 35 H 4.557805 3.782430 4.045014 5.573036 4.940564 36 H 3.381293 2.936642 5.318384 4.156241 3.786664 37 H 4.560106 4.568726 4.300795 5.513607 5.517178 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353263 4.695438 7.065887 4.017487 5.210516 43 H 7.544068 8.250245 2.210291 8.889710 9.512423 44 H 5.393287 4.648543 8.085359 5.858486 5.160745 45 H 9.206271 9.448608 2.733142 10.574182 10.794248 46 H 7.338358 6.552783 2.660254 8.577078 7.901339 47 H 11.206769 11.074434 4.640916 12.568373 12.452178 48 H 9.750367 8.750806 4.615148 10.960738 10.063767 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761439 8.801033 0.000000 24 C 7.896414 2.531834 9.738137 0.000000 25 C 2.087146 7.657190 5.202293 8.122615 0.000000 26 C 8.912039 3.017878 11.033327 1.399100 9.211200 27 C 8.141546 3.764935 9.692204 1.398722 8.032007 28 C 9.995375 4.397607 12.129750 2.417551 10.092098 29 C 9.312542 4.943825 10.918389 2.418300 9.024119 30 C 10.181142 5.202204 12.082119 2.792497 10.010507 31 C 11.436416 6.605427 13.347037 4.219189 11.123831 32 H 4.767350 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780973 6.088320 4.662067 3.880037 34 H 2.642337 4.406317 5.187477 5.937529 4.126717 35 H 6.316092 4.846450 5.701641 4.826102 6.494156 36 H 5.972463 5.788612 4.296701 6.344171 6.424794 37 H 6.863820 4.692750 5.909590 5.329495 7.510077 38 H 3.744419 5.590420 5.040342 5.599569 3.221469 39 H 4.668060 7.182955 3.362987 7.318945 4.213303 40 H 4.589980 8.502922 2.156410 9.959659 5.817699 41 H 5.635146 9.353993 2.137023 9.740794 5.274013 42 H 1.077115 6.822367 4.895890 8.238497 3.143558 43 H 7.510343 1.076282 9.768392 2.937898 8.441032 44 H 3.128021 8.504405 5.727344 8.732624 1.077061 45 H 9.000516 2.719316 11.276709 2.156614 9.517903 46 H 7.565270 4.027256 8.792148 2.139464 7.353785 47 H 10.826328 5.055483 13.115514 3.397027 10.980772 48 H 9.686355 5.882193 11.069613 3.398077 9.185577 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702877 5.016091 6.812677 6.247297 7.051878 34 H 6.926190 6.456205 8.163868 7.768207 8.539990 35 H 6.178244 4.575589 7.103731 5.757277 6.927355 36 H 7.654002 6.268847 8.694868 7.498354 8.630575 37 H 6.517123 5.458894 7.590493 6.699519 7.673552 38 H 6.893220 5.304906 7.759298 6.383272 7.540523 39 H 8.694845 6.926447 9.576413 7.997118 9.269969 40 H 11.122609 10.213022 12.353199 11.537625 12.547795 41 H 11.112819 9.388771 12.037317 10.458739 11.743652 42 H 9.189154 8.637638 10.351368 9.863719 10.662785 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824014 8.502573 10.603583 9.387016 10.406313 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370144 3.318767 0.000000 34 H 9.909982 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719848 4.512907 1.770738 37 H 8.970878 2.478189 4.894801 4.821658 1.768292 38 H 8.713381 4.021779 2.544920 3.482242 3.454397 39 H 10.416471 4.278499 4.487971 4.651809 3.448747 40 H 13.901060 4.516153 6.118426 4.701617 6.456064 41 H 12.881625 5.766061 6.551629 6.204165 5.486913 42 H 11.964038 4.685922 3.630336 2.540554 6.708127 43 H 6.614329 5.154682 4.596258 5.166209 5.904583 44 H 11.432383 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858969 6.894097 6.664579 46 H 4.584599 5.546139 4.578422 5.999211 3.685713 47 H 2.667720 8.937572 7.673768 8.976734 8.131241 48 H 2.667347 8.015247 6.766854 8.330725 5.952904 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609046 2.381088 0.000000 40 H 4.977729 6.181754 5.966492 4.938706 0.000000 41 H 4.436612 6.201640 4.705819 2.493313 4.286128 42 H 6.206946 6.988942 4.556934 5.337546 4.233845 43 H 6.830306 5.665775 6.565505 8.234413 9.341151 44 H 7.102116 8.264601 3.738351 4.569099 6.585328 45 H 7.989547 6.769658 7.381952 9.192498 11.158731 46 H 5.410864 4.803146 4.449771 5.924776 9.460703 47 H 9.690132 8.521490 8.766991 10.624904 13.251727 48 H 7.718257 7.075706 6.508777 7.981348 11.877501 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392871 7.468862 0.000000 44 H 5.468294 4.156283 9.291925 0.000000 45 H 11.550386 9.158357 2.244352 10.207826 0.000000 46 H 8.378447 8.120553 4.776501 7.796987 4.282069 47 H 13.082082 11.137496 4.688856 11.499840 2.448299 48 H 10.402244 10.322554 6.323704 9.440462 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063289826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665127783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2229 2068. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000647 -0.000003111 -0.000002093 2 9 0.000000416 -0.000003359 -0.000000708 3 9 0.000000118 0.000000012 -0.000000526 4 8 -0.000000260 0.000001442 0.000000617 5 7 -0.000000348 -0.000001736 0.000002759 6 7 0.000000255 0.000000209 -0.000001422 7 7 -0.000001029 -0.000000186 0.000004053 8 7 -0.000000877 -0.000001878 0.000005004 9 7 -0.000000332 0.000004862 0.000000336 10 6 0.000000015 -0.000000305 0.000000080 11 6 0.000000480 -0.000000601 -0.000001846 12 6 -0.000000135 -0.000001800 0.000001392 13 6 0.000000114 -0.000000190 -0.000000195 14 6 0.000000589 0.000001021 -0.000003072 15 6 0.000000373 -0.000001189 -0.000001701 16 6 0.000000253 -0.000001699 -0.000000612 17 6 -0.000000163 0.000001389 0.000000142 18 6 0.000000400 -0.000000619 -0.000001194 19 6 0.000000123 -0.000001710 -0.000000760 20 6 -0.000000098 0.000001487 0.000000064 21 6 -0.000000617 -0.000003031 0.000003671 22 6 0.000000553 -0.000002598 -0.000001692 23 6 0.000000159 -0.000000046 -0.000000399 24 6 0.000000120 0.000000487 -0.000000963 25 6 -0.000001065 -0.000000691 0.000005134 26 6 0.000000383 -0.000000191 -0.000001062 27 6 -0.000000044 0.000002368 -0.000000619 28 6 0.000000095 0.000000939 -0.000000932 29 6 0.000000049 0.000003502 -0.000000132 30 6 0.000000034 0.000002773 -0.000000235 31 6 -0.000000657 0.000003767 0.000000252 32 1 0.000000633 -0.000001820 -0.000002360 33 1 -0.000000264 -0.000001641 0.000001648 34 1 0.000000035 -0.000003174 0.000000802 35 1 0.000000414 0.000002204 -0.000002596 36 1 0.000000595 0.000001327 -0.000003195 37 1 0.000000917 0.000000712 -0.000004426 38 1 -0.000000495 0.000001423 0.000001874 39 1 -0.000000276 0.000002593 0.000000479 40 1 0.000000428 -0.000002913 -0.000000998 41 1 -0.000000233 0.000002753 0.000000260 42 1 -0.000000452 -0.000004255 0.000003178 43 1 0.000000591 -0.000003419 -0.000001713 44 1 -0.000001387 0.000000428 0.000006238 45 1 0.000000382 -0.000001656 -0.000001326 46 1 -0.000000126 0.000002895 -0.000000561 47 1 0.000000068 0.000000321 -0.000000745 48 1 -0.000000381 0.000004903 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006238 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000347 RMS 0.000000065 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -2.64D-11 DEPred=-9.68D-12 R= 2.73D+00 Trust test= 2.73D+00 RLast= 9.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-8.92405166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27704 0.72296 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002247 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 -0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 -0.00000 0.00000 -0.00000 2.53009 R10 2.44766 0.00000 -0.00000 0.00000 -0.00000 2.44766 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86451 0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 0.00000 1.93897 A16 1.94820 0.00000 -0.00000 0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 0.00000 1.91278 A20 1.88401 -0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 -0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 -0.00000 0.00000 2.12573 A51 2.06683 0.00000 0.00000 -0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 0.00000 2.14136 A56 2.21586 0.00000 -0.00000 0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 -0.00000 0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 -0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00001 -0.00000 0.00000 1.97096 D14 -2.23647 -0.00000 0.00001 -0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00001 -0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 -0.00000 0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 -0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 -0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 -0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 -0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 -0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 -0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D59 1.04740 -0.00000 -0.00000 0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00001 -0.00000 0.00001 1.84482 D64 -1.29075 0.00000 0.00001 -0.00000 0.00001 -1.29074 D65 -2.27493 0.00000 0.00001 -0.00000 0.00001 -2.27492 D66 0.87269 0.00000 0.00001 -0.00000 0.00001 0.87270 D67 -0.18639 0.00000 0.00001 -0.00000 0.00001 -0.18638 D68 2.96124 0.00000 0.00001 -0.00000 0.00001 2.96124 D69 0.00562 0.00000 -0.00000 0.00000 -0.00000 0.00562 D70 3.13874 0.00000 -0.00000 0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 0.00000 -0.00000 0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 -0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00003 0.00000 0.00003 -3.07003 D90 0.07124 0.00000 0.00003 0.00000 0.00003 0.07127 D91 0.07353 0.00000 0.00003 0.00000 0.00003 0.07356 D92 -3.06836 0.00000 0.00003 0.00000 0.00003 -3.06833 D93 -3.14132 -0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.875303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564432 2.599780 2 9 0 -3.557543 -0.955194 1.729969 3 9 0 -6.923254 -0.957185 -1.512643 4 8 0 -0.782796 0.323013 -1.210286 5 7 0 -2.190475 1.985943 0.815536 6 7 0 1.565188 -1.041341 0.233709 7 7 0 -1.982639 2.729249 -0.292325 8 7 0 -3.806294 3.454637 0.810991 9 7 0 8.667001 0.761042 -1.745554 10 6 0 -1.503977 -0.181571 -0.113330 11 6 0 -0.863019 -1.542982 0.272753 12 6 0 -1.380917 0.814007 1.059675 13 6 0 -2.968598 -0.394085 -0.487067 14 6 0 -0.774503 -2.470716 -0.935636 15 6 0 0.493436 -1.360964 0.887048 16 6 0 -3.929607 -0.773104 0.443008 17 6 0 -3.407208 -0.213347 -1.795956 18 6 0 2.658349 -0.932582 1.061961 19 6 0 -5.260547 -0.969037 0.133874 20 6 0 -4.733950 -0.399453 -2.159452 21 6 0 -3.286275 2.421628 1.449539 22 6 0 2.399022 -1.179761 2.382814 23 6 0 -5.637144 -0.774504 -1.182858 24 6 0 3.955751 -0.572924 0.480571 25 6 0 -2.976683 3.597026 -0.247155 26 6 0 5.120964 -0.528727 1.253750 27 6 0 4.036979 -0.265433 -0.881513 28 6 0 6.333025 -0.185310 0.687630 29 6 0 5.244342 0.078605 -1.459330 30 6 0 6.401072 0.120847 -0.675770 31 6 0 7.651086 0.474197 -1.265735 32 1 0 -1.516353 -1.984670 1.025799 33 1 0 -0.338587 1.115786 1.145176 34 1 0 -1.705200 0.377043 1.998916 35 1 0 -0.101484 -2.047688 -1.677018 36 1 0 -1.756170 -2.607088 -1.386155 37 1 0 -0.393834 -3.444389 -0.632692 38 1 0 -1.026781 1.259137 -1.300731 39 1 0 -2.679453 0.074518 -2.539657 40 1 0 -5.971759 -1.258711 0.891674 41 1 0 -5.066920 -0.258370 -3.176677 42 1 0 -3.653712 1.967988 2.354734 43 1 0 3.073733 -1.158486 3.221083 44 1 0 -3.098687 4.356355 -1.001206 45 1 0 5.086042 -0.768868 2.306778 46 1 0 3.137225 -0.299693 -1.477148 47 1 0 7.227845 -0.154831 1.291983 48 1 0 5.298194 0.315240 -2.512077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433320 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518676 4.240063 6.279773 0.000000 5 N 4.941229 3.369770 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666630 3.075649 4.858805 7 N 5.852290 4.488330 6.283999 2.841170 1.350205 8 N 7.008613 4.511430 5.880381 4.799393 2.183564 9 N 9.328493 12.824360 15.686383 9.475075 11.222493 10 C 3.786669 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384907 3.809208 12 C 3.543401 2.883932 6.361716 2.398238 1.445137 13 C 4.970094 2.361557 4.124099 2.411432 2.822548 14 C 3.954061 4.140962 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290720 16 C 5.210163 1.351983 3.580555 3.719849 3.282635 17 C 6.197011 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251724 9.921507 4.310580 5.664769 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583659 21 C 5.785904 3.399287 5.780874 4.212632 1.338865 22 C 1.710317 5.996441 10.105887 5.029181 5.791505 23 C 7.462299 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626055 11.066766 5.110335 6.666040 25 C 6.972039 4.996911 6.157736 4.057083 2.083992 26 C 4.692397 8.702020 12.365262 6.453783 7.744207 27 C 4.963131 8.060544 11.000161 4.866681 6.835923 28 C 6.063433 9.975095 13.459789 7.382099 8.796633 29 C 6.277312 9.418787 12.211719 6.037230 8.005589 30 C 6.748423 10.301430 13.394035 7.206562 8.917245 31 C 8.171207 11.689772 14.646542 8.435419 10.172187 32 H 2.788453 2.392098 6.060857 3.295995 4.032917 33 H 3.236867 3.872030 7.397232 2.524681 2.072516 34 H 3.184685 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974479 6.910337 2.510428 5.181398 36 H 4.820706 3.960294 5.425582 3.092552 5.111946 37 H 3.909470 4.667689 7.042288 3.831217 5.900321 38 H 5.131451 4.526937 6.302807 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892296 40 H 6.938941 2.573578 2.603267 5.817683 4.983140 41 H 8.298888 5.180634 2.589078 4.749571 5.408201 42 H 5.648163 2.990747 5.848345 4.863895 2.123798 43 H 2.442509 6.799895 11.062931 6.058440 6.586804 44 H 7.925269 5.990194 6.566779 4.655633 3.121579 45 H 4.421378 8.664813 12.603437 6.928579 7.922152 46 H 4.892389 7.452194 10.082003 3.978132 6.234173 47 H 6.760358 10.823909 14.448643 8.405953 9.670299 48 H 7.097905 9.901163 12.328086 6.218774 8.363278 6 7 8 9 10 6 N 0.000000 7 N 5.203954 0.000000 8 N 7.028506 2.251491 0.000000 9 N 7.589586 10.927056 13.014395 0.000000 10 C 3.206153 2.955339 4.401936 10.344152 0.000000 11 C 2.479790 4.452507 5.824840 10.010164 1.553489 12 C 3.578278 2.420356 3.594054 10.432295 1.543457 13 C 4.636127 3.281044 4.147209 11.760326 1.526419 14 C 2.980710 5.377088 6.881298 10.012104 2.539390 15 C 1.295247 4.924603 6.456274 8.845376 2.526141 16 C 5.505318 4.074048 4.245516 12.877032 2.557949 17 C 5.434136 3.598495 4.517692 12.113567 2.540576 18 C 1.375802 6.064805 7.816795 6.845028 4.389793 19 C 6.826849 4.960206 4.705553 14.159874 3.846171 20 C 6.768928 4.565594 4.953593 13.457472 3.829727 21 C 6.083346 2.197314 1.321087 12.483869 3.520766 22 C 2.309349 6.452571 7.902798 7.752271 4.739253 23 C 7.345165 5.140500 5.021263 14.397330 4.310281 24 C 2.448499 6.838581 8.750986 5.378753 5.505861 25 C 6.509553 1.320303 1.352110 12.077392 4.057655 26 C 3.734542 7.966551 9.785661 4.820136 6.773424 27 C 2.820550 6.749152 8.844231 4.820511 5.594580 28 C 4.865296 8.865959 10.773589 3.501916 7.877827 29 C 4.202003 7.785696 9.923001 3.501749 6.886161 30 C 5.056046 8.788481 10.840431 2.586257 7.930801 31 C 6.448515 9.941903 12.019458 1.159565 9.250581 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018002 2.715249 4.196057 9.464819 2.150606 34 H 3.977840 3.295395 3.911182 11.034087 2.194111 35 H 2.727894 5.317447 7.084588 9.207606 2.809715 36 H 4.013345 5.451994 6.765720 10.959743 2.750785 37 H 3.219170 6.383883 7.831070 10.051012 3.485418 38 H 3.790120 2.022814 4.123746 9.716758 1.926986 39 H 5.191694 3.547344 4.890994 11.394909 2.708208 40 H 7.568735 5.763571 5.187620 15.010919 4.704396 41 H 7.498576 5.172828 5.592593 13.845863 4.699421 42 H 6.386841 3.221634 2.148615 13.041053 3.915776 43 H 3.348707 7.281855 8.626947 7.722482 5.747009 44 H 7.239605 2.096557 2.144263 12.325249 4.891237 45 H 4.094908 8.304120 9.957360 5.620079 7.044870 46 H 2.438929 6.065583 8.218456 5.636988 4.838874 47 H 5.828510 9.780643 11.619460 3.483766 8.844226 48 H 4.828559 7.985316 10.187752 3.483556 7.229823 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483978 17 C 3.538415 3.649100 1.392205 3.573094 4.871402 18 C 3.659982 4.400710 5.861057 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850102 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432142 5.994421 5.376859 22 C 3.901948 4.473673 6.137169 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544273 6.993920 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641917 8.275843 6.581889 4.716048 27 C 5.193692 5.855510 7.017851 5.293067 4.109099 28 C 7.334743 7.787295 9.377829 7.640355 5.960095 29 C 6.552062 7.126027 8.283786 6.557422 5.490806 30 C 7.512326 8.003224 9.385706 7.633649 6.287951 31 C 8.884028 9.332743 10.683535 8.931519 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893255 4.193748 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718251 3.897208 2.125164 3.560890 4.885708 40 H 5.153940 5.039862 3.415770 5.640876 6.466005 41 H 5.587627 5.716930 3.413998 5.323682 6.974750 42 H 4.944646 2.859099 3.758271 6.230447 5.516780 43 H 4.933408 5.329759 7.130529 5.814566 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334654 6.773649 8.533654 6.910537 4.843371 46 H 4.539810 5.299944 6.186294 4.506461 3.702072 47 H 8.272115 8.666222 10.353246 8.623409 6.853539 48 H 7.012048 7.590567 8.540705 6.864719 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743587 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182219 6.836629 4.138276 4.804069 22 C 6.631724 7.218613 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715247 1.466499 9.231319 9.083541 25 C 4.525751 4.135587 7.347429 5.119585 4.766205 26 C 9.090097 9.062554 2.502870 10.451018 10.430053 27 C 8.091883 7.500322 2.474429 9.379235 8.864552 28 C 10.282361 10.051921 3.768525 11.633219 11.429334 29 C 9.407743 8.663017 3.750569 10.676542 10.014241 30 C 10.429465 9.877695 4.258803 11.740389 11.245476 31 C 11.772341 11.092327 5.685474 13.067215 12.447936 32 H 2.762486 3.830825 4.305384 3.980707 4.797048 33 H 4.117811 4.453458 3.631028 5.440120 5.704010 34 H 2.948164 4.200767 4.651189 4.234478 5.202720 35 H 4.557806 3.782428 4.045015 5.573037 4.940563 36 H 3.381296 2.936641 5.318385 4.156244 3.786663 37 H 4.560108 4.568724 4.300796 5.513610 5.517177 38 H 3.949306 2.842514 4.895521 4.994759 4.151074 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353266 4.695446 7.065882 4.017493 5.210524 43 H 7.544070 8.250246 2.210291 8.889712 9.512424 44 H 5.393286 4.648547 8.085356 5.858485 5.160749 45 H 9.206279 9.448615 2.733142 10.574190 10.794254 46 H 7.338339 6.552762 2.660253 8.577062 7.901321 47 H 11.206773 11.074436 4.640916 12.568377 12.452180 48 H 9.750350 8.750786 4.615148 10.960722 10.063749 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761445 8.801035 0.000000 24 C 7.896403 2.531834 9.738134 0.000000 25 C 2.087146 7.657195 5.202295 8.122605 0.000000 26 C 8.912048 3.017880 11.033329 1.399100 9.211213 27 C 8.141508 3.764934 9.692193 1.398722 8.031964 28 C 9.995377 4.397609 12.129749 2.417550 10.092103 29 C 9.312502 4.943824 10.918377 2.418300 9.024073 30 C 10.181121 5.202204 12.082112 2.792497 10.010486 31 C 11.436392 6.605427 13.347029 4.219188 11.123805 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238321 3.780977 6.088320 4.662058 3.880037 34 H 2.642336 4.406319 5.187478 5.937522 4.126717 35 H 6.316093 4.846449 5.701641 4.826104 6.494157 36 H 5.972467 5.788610 4.296702 6.344173 6.424796 37 H 6.863822 4.692746 5.909591 5.329499 7.510078 38 H 3.744421 5.590425 5.040340 5.599564 3.221470 39 H 4.668067 7.182956 3.362987 7.318941 4.213310 40 H 4.589982 8.502924 2.156410 9.959657 5.817697 41 H 5.635154 9.353994 2.137023 9.740791 5.274019 42 H 1.077115 6.822368 4.895898 8.238486 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441037 44 H 3.128021 8.504410 5.727345 8.732615 1.077061 45 H 9.000545 2.719318 11.276715 2.156614 9.517938 46 H 7.565212 4.027254 8.792132 2.139464 7.353718 47 H 10.826343 5.055485 13.115517 3.397027 10.980791 48 H 9.686299 5.882192 11.069597 3.398077 9.185509 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702886 5.016055 6.812680 6.247263 7.051862 34 H 6.926197 6.456180 8.163870 7.768182 8.539978 35 H 6.178237 4.575602 7.103726 5.757288 6.927358 36 H 7.653996 6.268858 8.694864 7.498364 8.630578 37 H 6.517112 5.458917 7.590486 6.699540 7.673559 38 H 6.893229 5.304877 7.759301 6.383243 7.540510 39 H 8.694847 6.926432 9.576411 7.997102 9.269960 40 H 11.122612 10.213012 12.353200 11.537615 12.547789 41 H 11.112820 9.388759 12.037315 10.458726 11.743645 42 H 9.189162 8.637603 10.351370 9.863682 10.662766 43 H 2.908290 4.307747 4.241278 5.305488 5.281415 44 H 9.824028 8.502528 10.603589 9.386968 10.406290 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370126 3.318767 0.000000 34 H 9.909968 2.561310 1.772637 0.000000 35 H 8.162807 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719848 4.512908 1.770738 37 H 8.970886 2.478189 4.894800 4.821658 1.768292 38 H 8.713365 4.021779 2.544921 3.482242 3.454397 39 H 10.416461 4.278497 4.487972 4.651810 3.448743 40 H 13.901054 4.516154 6.118425 4.701617 6.456066 41 H 12.881616 5.766059 6.551630 6.204166 5.486911 42 H 11.964016 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596263 5.166212 5.904581 44 H 11.432356 6.842597 4.767221 5.174695 7.102938 45 H 4.570285 6.834523 5.858997 6.894118 6.664566 46 H 4.584599 5.546141 4.578366 5.999172 3.685739 47 H 2.667719 8.937571 7.673781 8.976744 8.131233 48 H 2.667347 8.015248 6.766807 8.330690 5.952922 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061704 4.609043 2.381089 0.000000 40 H 4.977732 6.181758 5.966490 4.938706 0.000000 41 H 4.436610 6.201638 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337553 4.233848 43 H 6.830304 5.665771 6.565510 8.234415 9.341152 44 H 7.102118 8.264602 3.738352 4.569105 6.585325 45 H 7.989535 6.769633 7.381974 9.192505 11.158738 46 H 5.410883 4.803186 4.449721 5.924753 9.460688 47 H 9.690124 8.521476 8.767002 10.624906 13.251730 48 H 7.718273 7.075738 6.508733 7.981326 11.877486 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392872 7.468864 0.000000 44 H 5.468300 4.156283 9.291931 0.000000 45 H 11.550391 9.158383 2.244358 10.207863 0.000000 46 H 8.378430 8.120500 4.776498 7.796917 4.282069 47 H 13.082083 11.137509 4.688859 11.499861 2.448300 48 H 10.402226 10.322502 6.323703 9.440390 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066395193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668233168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 954. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2606 183. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 831. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000632 -0.000003248 -0.000001997 2 9 0.000000389 -0.000003331 -0.000000876 3 9 0.000000106 0.000000008 -0.000000531 4 8 -0.000000217 0.000001380 0.000000628 5 7 -0.000000639 -0.000001750 0.000003115 6 7 0.000000290 0.000000134 -0.000001356 7 7 -0.000000736 -0.000000171 0.000003911 8 7 -0.000000877 -0.000002241 0.000005166 9 7 -0.000000402 0.000004823 0.000000369 10 6 0.000000006 -0.000000300 0.000000019 11 6 0.000000422 -0.000000625 -0.000001839 12 6 -0.000000158 -0.000001825 0.000001331 13 6 0.000000005 -0.000000224 -0.000000098 14 6 0.000000603 0.000001017 -0.000003090 15 6 0.000000509 -0.000001040 -0.000001765 16 6 0.000000240 -0.000001738 -0.000000518 17 6 -0.000000097 0.000001407 0.000000166 18 6 0.000000288 -0.000000643 -0.000001421 19 6 0.000000310 -0.000001701 -0.000000676 20 6 -0.000000112 0.000001508 -0.000000005 21 6 -0.000000602 -0.000002874 0.000003572 22 6 0.000000535 -0.000002501 -0.000001635 23 6 0.000000069 -0.000000070 -0.000000368 24 6 0.000000183 0.000000505 -0.000001016 25 6 -0.000001208 -0.000000507 0.000005140 26 6 0.000000222 -0.000000197 -0.000001003 27 6 -0.000000014 0.000002335 -0.000000593 28 6 0.000000099 0.000000917 -0.000000678 29 6 -0.000000197 0.000003434 -0.000000208 30 6 -0.000000124 0.000002752 -0.000000334 31 6 -0.000000286 0.000003889 0.000000095 32 1 0.000000639 -0.000001808 -0.000002379 33 1 -0.000000239 -0.000001628 0.000001647 34 1 0.000000042 -0.000003158 0.000000778 35 1 0.000000415 0.000002199 -0.000002587 36 1 0.000000603 0.000001333 -0.000003185 37 1 0.000000910 0.000000725 -0.000004423 38 1 -0.000000510 0.000001434 0.000001895 39 1 -0.000000273 0.000002609 0.000000463 40 1 0.000000413 -0.000002921 -0.000001019 41 1 -0.000000241 0.000002765 0.000000232 42 1 -0.000000367 -0.000004181 0.000003035 43 1 0.000000606 -0.000003408 -0.000001673 44 1 -0.000001366 0.000000430 0.000006213 45 1 0.000000400 -0.000001597 -0.000001339 46 1 -0.000000064 0.000002856 -0.000000538 47 1 0.000000138 0.000000373 -0.000000708 48 1 -0.000000343 0.000004858 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000021 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= 2.77D-11 DEPred=-2.88D-11 R=-9.65D-01 Trust test=-9.65D-01 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-8.74414065D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.75091 0.24909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 -0.00000 0.00000 -0.00000 2.53266 R5 2.65775 0.00000 -0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 0.00000 1.91708 A31 1.93001 0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 0.00000 2.11347 A50 2.12573 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 0.00000 -0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 0.00000 -0.00000 0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 -0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 0.00000 0.00000 -0.00462 D21 3.13133 -0.00000 -0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 -0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 -0.00000 0.00000 0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84482 -0.00000 -0.00000 0.00000 -0.00000 1.84482 D64 -1.29074 -0.00000 -0.00000 0.00000 -0.00000 -1.29074 D65 -2.27492 -0.00000 -0.00000 0.00000 -0.00000 -2.27492 D66 0.87270 -0.00000 -0.00000 0.00000 -0.00000 0.87270 D67 -0.18638 -0.00000 -0.00000 0.00000 -0.00000 -0.18638 D68 2.96124 -0.00000 -0.00000 0.00000 -0.00000 2.96124 D69 0.00562 -0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.07003 -0.00000 -0.00001 -0.00000 -0.00001 -3.07004 D90 0.07127 -0.00000 -0.00001 -0.00000 -0.00001 0.07126 D91 0.07356 -0.00000 -0.00001 -0.00000 -0.00001 0.07355 D92 -3.06833 -0.00000 -0.00001 -0.00000 -0.00001 -3.06834 D93 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.297114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564432 2.599778 2 9 0 -3.557543 -0.955196 1.729969 3 9 0 -6.923254 -0.957184 -1.512643 4 8 0 -0.782796 0.323015 -1.210286 5 7 0 -2.190475 1.985942 0.815538 6 7 0 1.565189 -1.041341 0.233708 7 7 0 -1.982640 2.729249 -0.292322 8 7 0 -3.806294 3.454636 0.810996 9 7 0 8.667003 0.761039 -1.745553 10 6 0 -1.503977 -0.181570 -0.113331 11 6 0 -0.863019 -1.542982 0.272751 12 6 0 -1.380917 0.814006 1.059675 13 6 0 -2.968598 -0.394084 -0.487067 14 6 0 -0.774503 -2.470715 -0.935638 15 6 0 0.493436 -1.360964 0.887047 16 6 0 -3.929607 -0.773104 0.443008 17 6 0 -3.407208 -0.213345 -1.795956 18 6 0 2.658349 -0.932582 1.061960 19 6 0 -5.260547 -0.969037 0.133874 20 6 0 -4.733951 -0.399450 -2.159452 21 6 0 -3.286275 2.421626 1.449542 22 6 0 2.399022 -1.179761 2.382813 23 6 0 -5.637144 -0.774503 -1.182858 24 6 0 3.955751 -0.572924 0.480571 25 6 0 -2.976684 3.597026 -0.247151 26 6 0 5.120963 -0.528717 1.253752 27 6 0 4.036981 -0.265443 -0.881516 28 6 0 6.333024 -0.185302 0.687632 29 6 0 5.244345 0.078594 -1.459332 30 6 0 6.401073 0.120845 -0.675770 31 6 0 7.651088 0.474195 -1.265734 32 1 0 -1.516353 -1.984671 1.025797 33 1 0 -0.338587 1.115786 1.145177 34 1 0 -1.705200 0.377041 1.998916 35 1 0 -0.101484 -2.047686 -1.677020 36 1 0 -1.756170 -2.607086 -1.386158 37 1 0 -0.393833 -3.444388 -0.632696 38 1 0 -1.026782 1.259138 -1.300730 39 1 0 -2.679454 0.074521 -2.539657 40 1 0 -5.971759 -1.258713 0.891673 41 1 0 -5.066921 -0.258367 -3.176677 42 1 0 -3.653712 1.967986 2.354737 43 1 0 3.073733 -1.158486 3.221082 44 1 0 -3.098689 4.356356 -1.001202 45 1 0 5.086039 -0.768850 2.306782 46 1 0 3.137229 -0.299710 -1.477153 47 1 0 7.227842 -0.154815 1.291987 48 1 0 5.298199 0.315221 -2.512081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433319 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518676 4.240064 6.279773 0.000000 5 N 4.941227 3.369770 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666630 3.075649 4.858805 7 N 5.852289 4.488331 6.283998 2.841170 1.350205 8 N 7.008611 4.511431 5.880382 4.799393 2.183564 9 N 9.328493 12.824361 15.686385 9.475077 11.222496 10 C 3.786668 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384906 3.809208 12 C 3.543399 2.883932 6.361716 2.398238 1.445137 13 C 4.970094 2.361557 4.124099 2.411432 2.822548 14 C 3.954061 4.140962 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977140 4.290720 16 C 5.210162 1.351983 3.580555 3.719849 3.282635 17 C 6.197011 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251724 9.921507 4.310581 5.664769 19 C 6.520913 2.334081 2.340032 4.850404 4.315311 20 C 7.351536 4.101266 2.349995 4.127286 4.583659 21 C 5.785902 3.399287 5.780875 4.212632 1.338865 22 C 1.710317 5.996440 10.105886 5.029181 5.791503 23 C 7.462299 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626055 11.066766 5.110336 6.666041 25 C 6.972038 4.996911 6.157736 4.057083 2.083992 26 C 4.692397 8.702018 12.365261 6.453782 7.744202 27 C 4.963132 8.060546 11.000163 4.866685 6.835930 28 C 6.063433 9.975094 13.459789 7.382098 8.796630 29 C 6.277312 9.418789 12.211722 6.037234 8.005596 30 C 6.748423 10.301431 13.394036 7.206564 8.917247 31 C 8.171207 11.689773 14.646544 8.435421 10.172189 32 H 2.788452 2.392098 6.060857 3.295995 4.032917 33 H 3.236865 3.872030 7.397232 2.524681 2.072516 34 H 3.184683 2.297468 6.429564 3.339570 2.055345 35 H 4.386795 4.974479 6.910337 2.510428 5.181398 36 H 4.820707 3.960294 5.425582 3.092552 5.111946 37 H 3.909471 4.667689 7.042288 3.831217 5.900321 38 H 5.131450 4.526937 6.302807 0.971615 2.522106 39 H 6.390505 4.478958 4.486537 2.329439 3.892295 40 H 6.938940 2.573578 2.603267 5.817683 4.983140 41 H 8.298887 5.180634 2.589078 4.749571 5.408201 42 H 5.648161 2.990748 5.848346 4.863895 2.123798 43 H 2.442509 6.799894 11.062930 6.058439 6.586802 44 H 7.925268 5.990194 6.566778 4.655633 3.121579 45 H 4.421378 8.664810 12.603435 6.928575 7.922143 46 H 4.892390 7.452198 10.082006 3.978140 6.234186 47 H 6.760357 10.823907 14.448643 8.405952 9.670292 48 H 7.097905 9.901167 12.328090 6.218780 8.363289 6 7 8 9 10 6 N 0.000000 7 N 5.203955 0.000000 8 N 7.028506 2.251491 0.000000 9 N 7.589586 10.927060 13.014398 0.000000 10 C 3.206154 2.955338 4.401936 10.344153 0.000000 11 C 2.479790 4.452507 5.824840 10.010164 1.553489 12 C 3.578279 2.420356 3.594054 10.432297 1.543457 13 C 4.636128 3.281044 4.147210 11.760328 1.526419 14 C 2.980710 5.377088 6.881299 10.012104 2.539390 15 C 1.295247 4.924603 6.456274 8.845376 2.526141 16 C 5.505319 4.074048 4.245517 12.877033 2.557949 17 C 5.434137 3.598495 4.517693 12.113569 2.540576 18 C 1.375802 6.064805 7.816794 6.845028 4.389793 19 C 6.826849 4.960206 4.705553 14.159876 3.846171 20 C 6.768928 4.565594 4.953594 13.457474 3.829727 21 C 6.083346 2.197314 1.321087 12.483872 3.520766 22 C 2.309349 6.452570 7.902796 7.752271 4.739253 23 C 7.345166 5.140500 5.021263 14.397331 4.310281 24 C 2.448499 6.838582 8.750987 5.378753 5.505862 25 C 6.509553 1.320303 1.352110 12.077396 4.057655 26 C 3.734542 7.966546 9.785655 4.820136 6.773423 27 C 2.820550 6.749161 8.844238 4.820511 5.594584 28 C 4.865296 8.865956 10.773585 3.501916 7.877826 29 C 4.202003 7.785704 9.923009 3.501749 6.886164 30 C 5.056047 8.788484 10.840433 2.586257 7.930802 31 C 6.448515 9.941907 12.019461 1.159565 9.250582 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018002 2.715249 4.196056 9.464821 2.150606 34 H 3.977840 3.295395 3.911182 11.034088 2.194111 35 H 2.727894 5.317447 7.084588 9.207606 2.809715 36 H 4.013345 5.451994 6.765720 10.959743 2.750785 37 H 3.219170 6.383882 7.831071 10.051012 3.485418 38 H 3.790121 2.022814 4.123747 9.716761 1.926986 39 H 5.191694 3.547343 4.890994 11.394911 2.708208 40 H 7.568735 5.763571 5.187620 15.010920 4.704396 41 H 7.498576 5.172827 5.592594 13.845865 4.699421 42 H 6.386841 3.221634 2.148615 13.041055 3.915777 43 H 3.348707 7.281854 8.626946 7.722482 5.747008 44 H 7.239606 2.096557 2.144263 12.325254 4.891237 45 H 4.094908 8.304111 9.957349 5.620079 7.044867 46 H 2.438929 6.065598 8.218470 5.636988 4.838880 47 H 5.828510 9.780636 11.619452 3.483766 8.844225 48 H 4.828559 7.985329 10.187765 3.483556 7.229827 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483978 17 C 3.538415 3.649100 1.392205 3.573094 4.871402 18 C 3.659983 4.400710 5.861058 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850102 5.816288 20 C 4.712471 4.803966 2.431742 4.633043 6.126274 21 C 4.793238 2.523257 3.432142 5.994421 5.376859 22 C 3.901948 4.473672 6.137169 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544274 6.993920 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641914 8.275842 6.581891 4.716048 27 C 5.193693 5.855516 7.017854 5.293064 4.109099 28 C 7.334743 7.787292 9.377829 7.640357 5.960095 29 C 6.552062 7.126032 8.283789 6.557420 5.490807 30 C 7.512327 8.003226 9.385707 7.633650 6.287951 31 C 8.884028 9.332744 10.683536 8.931519 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893255 4.193747 3.015115 35 H 2.153199 4.161218 3.517205 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718251 3.897208 2.125164 3.560890 4.885709 40 H 5.153940 5.039862 3.415770 5.640877 6.466005 41 H 5.587627 5.716930 3.413998 5.323682 6.974750 42 H 4.944646 2.859099 3.758271 6.230447 5.516780 43 H 4.933408 5.329758 7.130529 5.814567 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334655 6.773642 8.533652 6.910541 4.843371 46 H 4.539810 5.299954 6.186299 4.506456 3.702073 47 H 8.272115 8.666218 10.353245 8.623412 6.853539 48 H 7.012048 7.590575 8.540710 6.864715 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743587 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182219 6.836629 4.138277 4.804069 22 C 6.631723 7.218613 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715247 1.466499 9.231320 9.083542 25 C 4.525751 4.135586 7.347429 5.119585 4.766205 26 C 9.090096 9.062554 2.502870 10.451017 10.430052 27 C 8.091885 7.500325 2.474429 9.379238 8.864554 28 C 10.282361 10.051921 3.768525 11.633219 11.429334 29 C 9.407746 8.663020 3.750569 10.676544 10.014244 30 C 10.429466 9.877697 4.258803 11.740390 11.245478 31 C 11.772342 11.092329 5.685474 13.067216 12.447938 32 H 2.762486 3.830825 4.305384 3.980707 4.797048 33 H 4.117811 4.453457 3.631028 5.440120 5.704010 34 H 2.948164 4.200767 4.651189 4.234478 5.202720 35 H 4.557806 3.782429 4.045015 5.573038 4.940563 36 H 3.381296 2.936641 5.318385 4.156244 3.786663 37 H 4.560108 4.568724 4.300796 5.513610 5.517177 38 H 3.949307 2.842513 4.895522 4.994759 4.151074 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353267 4.695446 7.065881 4.017494 5.210525 43 H 7.544070 8.250246 2.210291 8.889712 9.512424 44 H 5.393286 4.648546 8.085356 5.858485 5.160748 45 H 9.206277 9.448613 2.733142 10.574188 10.794252 46 H 7.338344 6.552767 2.660253 8.577066 7.901326 47 H 11.206771 11.074435 4.640916 12.568375 12.452179 48 H 9.750354 8.750790 4.615148 10.960726 10.063753 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761445 8.801034 0.000000 24 C 7.896403 2.531834 9.738135 0.000000 25 C 2.087146 7.657194 5.202294 8.122606 0.000000 26 C 8.912043 3.017880 11.033329 1.399100 9.211208 27 C 8.141515 3.764934 9.692196 1.398722 8.031973 28 C 9.995374 4.397608 12.129749 2.417550 10.092100 29 C 9.312509 4.943825 10.918380 2.418300 9.024082 30 C 10.181123 5.202204 12.082114 2.792497 10.010489 31 C 11.436395 6.605427 13.347030 4.219188 11.123809 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238321 3.780976 6.088320 4.662058 3.880037 34 H 2.642336 4.406318 5.187478 5.937522 4.126717 35 H 6.316094 4.846449 5.701642 4.826104 6.494157 36 H 5.972467 5.788610 4.296703 6.344173 6.424796 37 H 6.863823 4.692747 5.909591 5.329499 7.510078 38 H 3.744421 5.590425 5.040340 5.599565 3.221470 39 H 4.668067 7.182955 3.362987 7.318942 4.213309 40 H 4.589982 8.502923 2.156410 9.959657 5.817697 41 H 5.635155 9.353993 2.137023 9.740792 5.274018 42 H 1.077115 6.822366 4.895899 8.238486 3.143558 43 H 7.510344 1.076282 9.768393 2.937898 8.441036 44 H 3.128021 8.504409 5.727345 8.732616 1.077061 45 H 9.000535 2.719318 11.276713 2.156614 9.517927 46 H 7.565225 4.027254 8.792136 2.139464 7.353733 47 H 10.826336 5.055484 13.115516 3.397027 10.980784 48 H 9.686310 5.882192 11.069601 3.398077 9.185523 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702882 5.016062 6.812677 6.247269 7.051864 34 H 6.926194 6.456184 8.163867 7.768187 8.539979 35 H 6.178239 4.575600 7.103728 5.757286 6.927358 36 H 7.653998 6.268856 8.694866 7.498362 8.630578 37 H 6.517116 5.458912 7.590489 6.699536 7.673559 38 H 6.893227 5.304883 7.759300 6.383249 7.540512 39 H 8.694846 6.926436 9.576412 7.997106 9.269962 40 H 11.122611 10.213015 12.353199 11.537617 12.547790 41 H 11.112820 9.388762 12.037316 10.458729 11.743646 42 H 9.189157 8.637609 10.351366 9.863688 10.662767 43 H 2.908289 4.307747 4.241277 5.305488 5.281415 44 H 9.824023 8.502537 10.603585 9.386977 10.406293 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370128 3.318767 0.000000 34 H 9.909969 2.561310 1.772637 0.000000 35 H 8.162807 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719848 4.512908 1.770738 37 H 8.970886 2.478189 4.894800 4.821658 1.768292 38 H 8.713368 4.021779 2.544921 3.482242 3.454397 39 H 10.416463 4.278497 4.487972 4.651810 3.448744 40 H 13.901055 4.516154 6.118425 4.701617 6.456066 41 H 12.881619 5.766059 6.551630 6.204166 5.486911 42 H 11.964017 4.685924 3.630335 2.540554 6.708130 43 H 6.614329 5.154682 4.596262 5.166210 5.904582 44 H 11.432360 6.842597 4.767221 5.174695 7.102938 45 H 4.570285 6.834524 5.858988 6.894111 6.664570 46 H 4.584599 5.546141 4.578378 5.999180 3.685733 47 H 2.667719 8.937571 7.673776 8.976740 8.131236 48 H 2.667347 8.015248 6.766816 8.330697 5.952918 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061704 4.609044 2.381088 0.000000 40 H 4.977732 6.181758 5.966490 4.938706 0.000000 41 H 4.436611 6.201638 4.705818 2.493313 4.286128 42 H 6.206951 6.988945 4.556936 5.337554 4.233849 43 H 6.830304 5.665772 6.565510 8.234415 9.341152 44 H 7.102118 8.264602 3.738352 4.569105 6.585325 45 H 7.989538 6.769640 7.381968 9.192503 11.158736 46 H 5.410879 4.803177 4.449733 5.924759 9.460692 47 H 9.690127 8.521481 8.766999 10.624905 13.251729 48 H 7.718270 7.075732 6.508743 7.981331 11.877490 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392872 7.468862 0.000000 44 H 5.468300 4.156283 9.291930 0.000000 45 H 11.550390 9.158374 2.244356 10.207853 0.000000 46 H 8.378435 8.120511 4.776499 7.796932 4.282069 47 H 13.082083 11.137502 4.688858 11.499853 2.448300 48 H 10.402231 10.322512 6.323703 9.440405 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900745 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065985043 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667823022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2024. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2024. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000588 -0.000003308 -0.000001930 2 9 0.000000372 -0.000003312 -0.000000956 3 9 0.000000087 0.000000007 -0.000000544 4 8 -0.000000194 0.000001353 0.000000619 5 7 -0.000000834 -0.000001805 0.000003412 6 7 0.000000279 0.000000101 -0.000001283 7 7 -0.000000655 -0.000000247 0.000003701 8 7 -0.000000859 -0.000002520 0.000005149 9 7 -0.000000377 0.000004838 0.000000352 10 6 -0.000000005 -0.000000308 0.000000005 11 6 0.000000404 -0.000000648 -0.000001839 12 6 -0.000000137 -0.000001852 0.000001309 13 6 -0.000000046 -0.000000237 -0.000000033 14 6 0.000000608 0.000001028 -0.000003090 15 6 0.000000636 -0.000000957 -0.000001845 16 6 0.000000255 -0.000001741 -0.000000481 17 6 -0.000000055 0.000001406 0.000000177 18 6 0.000000179 -0.000000664 -0.000001592 19 6 0.000000377 -0.000001688 -0.000000652 20 6 -0.000000113 0.000001515 -0.000000053 21 6 -0.000000546 -0.000002738 0.000003539 22 6 0.000000544 -0.000002472 -0.000001575 23 6 0.000000040 -0.000000086 -0.000000316 24 6 0.000000194 0.000000514 -0.000001059 25 6 -0.000001275 -0.000000229 0.000005256 26 6 0.000000217 -0.000000236 -0.000000966 27 6 0.000000026 0.000002373 -0.000000614 28 6 0.000000139 0.000000912 -0.000000758 29 6 -0.000000162 0.000003462 -0.000000132 30 6 -0.000000113 0.000002780 -0.000000428 31 6 -0.000000421 0.000003843 0.000000174 32 1 0.000000636 -0.000001806 -0.000002380 33 1 -0.000000224 -0.000001618 0.000001644 34 1 0.000000045 -0.000003146 0.000000763 35 1 0.000000409 0.000002194 -0.000002578 36 1 0.000000605 0.000001333 -0.000003183 37 1 0.000000909 0.000000728 -0.000004424 38 1 -0.000000520 0.000001439 0.000001902 39 1 -0.000000266 0.000002608 0.000000449 40 1 0.000000411 -0.000002916 -0.000001026 41 1 -0.000000246 0.000002763 0.000000216 42 1 -0.000000321 -0.000004146 0.000002952 43 1 0.000000622 -0.000003408 -0.000001643 44 1 -0.000001353 0.000000420 0.000006191 45 1 0.000000406 -0.000001631 -0.000001337 46 1 -0.000000059 0.000002882 -0.000000512 47 1 0.000000149 0.000000339 -0.000000695 48 1 -0.000000355 0.000004881 0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000050 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -5.00D-12 DEPred=-2.30D-12 R= 2.18D+00 Trust test= 2.18D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.04334074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 -0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 -0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 -0.00000 -3.01608 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13133 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94953 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27492 0.00000 0.00000 0.00001 0.00001 -2.27491 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18638 0.00000 0.00000 0.00001 0.00001 -0.18637 D68 2.96124 -0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07004 0.00000 0.00000 0.00007 0.00007 -3.06997 D90 0.07126 0.00000 0.00000 0.00007 0.00007 0.07132 D91 0.07355 0.00000 0.00000 0.00007 0.00007 0.07362 D92 -3.06834 0.00000 0.00000 0.00007 0.00007 -3.06827 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13389 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00001 -0.00001 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.835323D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746711 -1.564432 2.599790 2 9 0 -3.557545 -0.955173 1.729975 3 9 0 -6.923252 -0.957190 -1.512641 4 8 0 -0.782792 0.322999 -1.210290 5 7 0 -2.190470 1.985947 0.815520 6 7 0 1.565186 -1.041341 0.233718 7 7 0 -1.982634 2.729244 -0.292347 8 7 0 -3.806284 3.454645 0.810968 9 7 0 8.666988 0.761068 -1.745557 10 6 0 -1.503975 -0.181575 -0.113330 11 6 0 -0.863020 -1.542984 0.272764 12 6 0 -1.380913 0.814011 1.059667 13 6 0 -2.968596 -0.394089 -0.487066 14 6 0 -0.774506 -2.470728 -0.935616 15 6 0 0.493435 -1.360965 0.887059 16 6 0 -3.929607 -0.773096 0.443011 17 6 0 -3.407203 -0.213364 -1.795958 18 6 0 2.658348 -0.932584 1.061968 19 6 0 -5.260547 -0.969029 0.133878 20 6 0 -4.733946 -0.399471 -2.159454 21 6 0 -3.286267 2.421639 1.449522 22 6 0 2.399024 -1.179764 2.382821 23 6 0 -5.637142 -0.774510 -1.182856 24 6 0 3.955748 -0.572923 0.480576 25 6 0 -2.976675 3.597025 -0.247180 26 6 0 5.120976 -0.528794 1.253737 27 6 0 4.036959 -0.265361 -0.881494 28 6 0 6.333034 -0.185371 0.687615 29 6 0 5.244319 0.078684 -1.459312 30 6 0 6.401064 0.120860 -0.675769 31 6 0 7.651075 0.474217 -1.265736 32 1 0 -1.516356 -1.984665 1.025814 33 1 0 -0.338583 1.115790 1.145165 34 1 0 -1.705196 0.377055 1.998912 35 1 0 -0.101487 -2.047707 -1.677002 36 1 0 -1.756173 -2.607103 -1.386134 37 1 0 -0.393837 -3.444399 -0.632665 38 1 0 -1.026777 1.259122 -1.300743 39 1 0 -2.679447 0.074491 -2.539662 40 1 0 -5.971761 -1.258693 0.891680 41 1 0 -5.066914 -0.258399 -3.176681 42 1 0 -3.653705 1.968006 2.354720 43 1 0 3.073737 -1.158486 3.221089 44 1 0 -3.098679 4.356350 -1.001237 45 1 0 5.086066 -0.768997 2.306751 46 1 0 3.137194 -0.299571 -1.477115 47 1 0 7.227865 -0.154945 1.291954 48 1 0 5.298159 0.315375 -2.512046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433327 0.000000 3 F 8.724056 4.673601 0.000000 4 O 4.518682 4.240063 6.279773 0.000000 5 N 4.941239 3.369764 6.040001 2.975039 0.000000 6 N 2.557699 5.337470 8.666627 3.075644 4.858798 7 N 5.852301 4.488324 6.283997 2.841171 1.350205 8 N 7.008622 4.511423 5.880385 4.799395 2.183564 9 N 9.328493 12.824351 15.686371 9.475059 11.222470 10 C 3.786674 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119206 6.344859 2.384907 3.809207 12 C 3.543410 2.883930 6.361717 2.398239 1.445137 13 C 4.970099 2.361556 4.124099 2.411432 2.822548 14 C 3.954057 4.140965 6.358525 2.807210 4.993334 15 C 1.743272 4.157597 7.805693 2.977140 4.290720 16 C 5.210168 1.351983 3.580556 3.719848 3.282632 17 C 6.197014 3.606256 3.605016 2.741938 3.624531 18 C 2.533473 6.251725 9.921506 4.310579 5.664768 19 C 6.520918 2.334081 2.340032 4.850404 4.315308 20 C 7.351539 4.101266 2.349995 4.127286 4.583661 21 C 5.785913 3.399280 5.780878 4.212633 1.338865 22 C 1.710317 5.996445 10.105889 5.029185 5.791512 23 C 7.462303 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626053 11.066762 5.110330 6.666034 25 C 6.972050 4.996905 6.157738 4.057086 2.083992 26 C 4.692398 8.702029 12.365265 6.453794 7.744236 27 C 4.963130 8.060527 11.000145 4.866649 6.835870 28 C 6.063434 9.975102 13.459790 7.382104 8.796653 29 C 6.277310 9.418770 12.211702 6.037199 8.005536 30 C 6.748423 10.301424 13.394026 7.206550 8.917228 31 C 8.171207 11.689764 14.646531 8.435405 10.172166 32 H 2.788452 2.392101 6.060856 3.295996 4.032916 33 H 3.236879 3.872029 7.397233 2.524680 2.072517 34 H 3.184693 2.297467 6.429566 3.339570 2.055344 35 H 4.386792 4.974481 6.910334 2.510428 5.181398 36 H 4.820703 3.960297 5.425580 3.092554 5.111947 37 H 3.909462 4.667693 7.042288 3.831218 5.900321 38 H 5.131459 4.526935 6.302805 0.971615 2.522107 39 H 6.390507 4.478957 4.486537 2.329439 3.892300 40 H 6.938946 2.573578 2.603267 5.817682 4.983136 41 H 8.298890 5.180633 2.589078 4.749570 5.408205 42 H 5.648171 2.990741 5.848350 4.863896 2.123797 43 H 2.442510 6.799901 11.062934 6.058443 6.586812 44 H 7.925281 5.990188 6.566780 4.655636 3.121579 45 H 4.421380 8.664834 12.603448 6.928603 7.922214 46 H 4.892386 7.452165 10.081978 3.978075 6.234081 47 H 6.760359 10.823922 14.448649 8.405968 9.670339 48 H 7.097903 9.901137 12.328062 6.218729 8.363197 6 7 8 9 10 6 N 0.000000 7 N 5.203949 0.000000 8 N 7.028499 2.251491 0.000000 9 N 7.589584 10.927030 13.014365 0.000000 10 C 3.206149 2.955339 4.401937 10.344139 0.000000 11 C 2.479790 4.452507 5.824840 10.010161 1.553489 12 C 3.578272 2.420356 3.594053 10.432277 1.543457 13 C 4.636124 3.281043 4.147212 11.760314 1.526419 14 C 2.980713 5.377089 6.881300 10.012108 2.539390 15 C 1.295246 4.924604 6.456274 8.845374 2.526140 16 C 5.505316 4.074044 4.245514 12.877021 2.557949 17 C 5.434132 3.598497 4.517700 12.113552 2.540576 18 C 1.375801 6.064806 7.816793 6.845027 4.389792 19 C 6.826847 4.960202 4.705552 14.159864 3.846171 20 C 6.768924 4.565595 4.953602 13.457458 3.829727 21 C 6.083339 2.197314 1.321087 12.483843 3.520767 22 C 2.309349 6.452580 7.902804 7.752271 4.739257 23 C 7.345162 5.140498 5.021267 14.397317 4.310281 24 C 2.448498 6.838575 8.750978 5.378752 5.505857 25 C 6.509547 1.320304 1.352110 12.077362 4.057657 26 C 3.734539 7.966584 9.785694 4.820136 6.773434 27 C 2.820550 6.749093 8.844170 4.820511 5.594555 28 C 4.865293 8.865982 10.773612 3.501915 7.877832 29 C 4.202003 7.785636 9.922939 3.501748 6.886137 30 C 5.056045 8.788462 10.840409 2.586256 7.930791 31 C 6.448513 9.941880 12.019431 1.159565 9.250569 32 H 3.318611 4.916899 5.905592 10.905046 2.132823 33 H 3.017994 2.715249 4.196056 9.464798 2.150606 34 H 3.977833 3.295395 3.911182 11.034070 2.194111 35 H 2.727897 5.317447 7.084589 9.207609 2.809714 36 H 4.013347 5.451996 6.765723 10.959746 2.750786 37 H 3.219174 6.383883 7.831072 10.051021 3.485418 38 H 3.790116 2.022816 4.123749 9.716738 1.926986 39 H 5.191688 3.547349 4.891004 11.394892 2.708207 40 H 7.568733 5.763566 5.187616 15.010909 4.704396 41 H 7.498572 5.172830 5.592604 13.845847 4.699421 42 H 6.386834 3.221633 2.148615 13.041029 3.915777 43 H 3.348707 7.281865 8.626955 7.722481 5.747013 44 H 7.239601 2.096558 2.144263 12.325217 4.891239 45 H 4.094904 8.304187 9.957430 5.620080 7.044892 46 H 2.438930 6.065479 8.218355 5.636988 4.838830 47 H 5.828507 9.780688 11.619507 3.483766 8.844239 48 H 4.828559 7.985222 10.187656 3.483555 7.229787 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876369 3.848211 2.482215 0.000000 16 C 3.166333 3.065128 1.390048 3.838911 4.483979 17 C 3.538413 3.649102 1.392205 3.573091 4.871401 18 C 3.659982 4.400709 5.861056 4.259192 2.213809 19 C 4.436999 4.368967 2.443188 4.850102 5.816288 20 C 4.712470 4.803968 2.431742 4.633039 6.126273 21 C 4.793237 2.523257 3.432144 5.994422 5.376858 22 C 3.901949 4.473679 6.137172 4.769686 2.429281 23 C 5.049913 5.066339 2.783879 5.155921 6.497111 24 C 4.919831 5.544267 6.993915 5.289855 3.574052 25 C 5.581897 3.464025 3.998325 6.491620 6.157095 26 C 6.148097 6.641939 8.275851 6.581875 4.716046 27 C 5.193691 5.855467 7.017830 5.293086 4.109098 28 C 7.334740 7.787308 9.377833 7.640344 5.960093 29 C 6.552060 7.125986 8.283764 6.557439 5.490805 30 C 7.512324 8.003210 9.385696 7.633652 6.287949 31 C 8.884025 9.332726 10.683524 8.931522 7.696377 32 H 1.090418 2.802156 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169268 2.625488 34 H 2.715768 1.085482 2.893255 4.193746 3.015113 35 H 2.153199 4.161217 3.517202 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727180 38 H 3.217847 2.427977 2.676908 3.756161 3.736626 39 H 3.718248 3.897210 2.125164 3.560885 4.885706 40 H 5.153941 5.039861 3.415770 5.640878 6.466006 41 H 5.587625 5.716932 3.413998 5.323678 6.974749 42 H 4.944645 2.859099 3.758273 6.230447 5.516778 43 H 4.933408 5.329765 7.130533 5.814564 3.485205 44 H 6.436100 4.443670 4.779954 7.212148 7.011178 45 H 6.334650 6.773696 8.533672 6.910509 4.843368 46 H 4.539809 5.299870 6.186259 4.506499 3.702071 47 H 8.272112 8.666251 10.353256 8.623391 6.853537 48 H 7.012047 7.590506 8.540674 6.864747 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743585 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410759 4.182225 6.836627 4.138276 4.804075 22 C 6.631727 7.218615 1.368576 7.985686 8.492372 23 C 2.357779 2.379790 8.595311 1.383275 1.382085 24 C 7.887985 7.715241 1.466499 9.231316 9.083536 25 C 4.525748 4.135593 7.347429 5.119583 4.766211 26 C 9.090105 9.062559 2.502870 10.451024 10.430056 27 C 8.091865 7.500300 2.474429 9.379219 8.864532 28 C 10.282366 10.051922 3.768525 11.633223 11.429334 29 C 9.407725 8.662994 3.750568 10.676525 10.014220 30 C 10.429457 9.877684 4.258802 11.740381 11.245466 31 C 11.772331 11.092313 5.685474 13.067205 12.447923 32 H 2.762488 3.830823 4.305384 3.980708 4.797046 33 H 4.117810 4.453458 3.631027 5.440120 5.704011 34 H 2.948165 4.200769 4.651187 4.234479 5.202722 35 H 4.557806 3.782423 4.045015 5.573037 4.940558 36 H 3.381297 2.936639 5.318384 4.156244 3.786661 37 H 4.560111 4.568722 4.300794 5.513612 5.517175 38 H 3.949304 2.842513 4.895521 4.994757 4.151074 39 H 3.343298 1.079623 6.517514 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402921 41 H 3.828910 2.159413 8.837440 3.391502 1.079593 42 H 3.353266 4.695451 7.065879 4.017493 5.210531 43 H 7.544075 8.250249 2.210291 8.889716 9.512426 44 H 5.393283 4.648553 8.085357 5.858482 5.160755 45 H 9.206297 9.448628 2.733141 10.574205 10.794266 46 H 7.338309 6.552727 2.660252 8.577035 7.901291 47 H 11.206784 11.074444 4.640916 12.568386 12.452186 48 H 9.750322 8.750753 4.615147 10.960697 10.063719 21 22 23 24 25 21 C 0.000000 22 C 6.794386 0.000000 23 C 4.761449 8.801037 0.000000 24 C 7.896395 2.531834 9.738130 0.000000 25 C 2.087147 7.657203 5.202297 8.122598 0.000000 26 C 8.912077 3.017882 11.033334 1.399100 9.211247 27 C 8.141453 3.764932 9.692176 1.398722 8.031902 28 C 9.995397 4.397610 12.129751 2.417550 10.092128 29 C 9.312447 4.943823 10.918359 2.418299 9.024009 30 C 10.181102 5.202203 12.082103 2.792496 10.010464 31 C 11.436369 6.605426 13.347018 4.219187 11.123778 32 H 4.767350 4.221319 4.829449 5.677519 5.908325 33 H 3.238320 3.780985 6.088320 4.662050 3.880037 34 H 2.642336 4.406324 5.187480 5.937516 4.126718 35 H 6.316094 4.846447 5.701639 4.826105 6.494159 36 H 5.972469 5.788608 4.296701 6.344173 6.424800 37 H 6.863823 4.692740 5.909591 5.329500 7.510081 38 H 3.744423 5.590432 5.040339 5.599558 3.221473 39 H 4.668075 7.182956 3.362987 7.318934 4.213320 40 H 4.589979 8.502927 2.156410 9.959655 5.817692 41 H 5.635163 9.353995 2.137023 9.740785 5.274028 42 H 1.077114 6.822373 4.895902 8.238478 3.143558 43 H 7.510352 1.076282 9.768397 2.937898 8.441046 44 H 3.128021 8.504419 5.727346 8.732608 1.077061 45 H 9.000609 2.719322 11.276727 2.156613 9.518010 46 H 7.565120 4.027250 8.792105 2.139464 7.353611 47 H 10.826384 5.055488 13.115523 3.397027 10.980840 48 H 9.686214 5.882189 11.069570 3.398077 9.185408 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381130 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798947 6.118262 8.060072 7.492662 8.367446 33 H 5.702913 5.016004 6.812697 6.247214 7.051845 34 H 6.926216 6.456143 8.163881 7.768146 8.539965 35 H 6.178224 4.575623 7.103715 5.757306 6.927360 36 H 7.653983 6.268875 8.694854 7.498380 8.630580 37 H 6.517087 5.458952 7.590468 6.699572 7.673565 38 H 6.893249 5.304832 7.759314 6.383199 7.540494 39 H 8.694850 6.926408 9.576411 7.997077 9.269947 40 H 11.122618 10.212998 12.353203 11.537599 12.547783 41 H 11.112822 9.388740 12.037314 10.458706 11.743633 42 H 9.189188 8.637553 10.351387 9.863631 10.662747 43 H 2.908294 4.307744 4.241281 5.305485 5.281414 44 H 9.824065 8.502463 10.603615 9.386899 10.406268 45 H 1.080627 3.393992 2.125359 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764173 0.000000 33 H 8.370107 3.318767 0.000000 34 H 9.909953 2.561308 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686544 0.000000 36 H 9.899764 2.502485 4.719849 4.512907 1.770738 37 H 8.970894 2.478190 4.894800 4.821656 1.768292 38 H 8.713347 4.021779 2.544921 3.482243 3.454396 39 H 10.416446 4.278495 4.487973 4.651812 3.448737 40 H 13.901045 4.516155 6.118425 4.701618 6.456066 41 H 12.881603 5.766058 6.551631 6.204169 5.486905 42 H 11.963993 4.685921 3.630334 2.540553 6.708128 43 H 6.614328 5.154683 4.596272 5.166217 5.904580 44 H 11.432328 6.842598 4.767221 5.174695 7.102940 45 H 4.570286 6.834517 5.859055 6.894160 6.664541 46 H 4.584599 5.546144 4.578278 5.999110 3.685782 47 H 2.667719 8.937567 7.673816 8.976770 8.131215 48 H 2.667346 8.015251 6.766736 8.330638 5.952952 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935354 4.792709 0.000000 39 H 3.061700 4.609039 2.381089 0.000000 40 H 4.977733 6.181761 5.966487 4.938706 0.000000 41 H 4.436607 6.201634 4.705818 2.493313 4.286128 42 H 6.206951 6.988944 4.556937 5.337560 4.233847 43 H 6.830302 5.665765 6.565517 8.234416 9.341157 44 H 7.102123 8.264605 3.738355 4.569116 6.585320 45 H 7.989510 6.769585 7.382014 9.192518 11.158753 46 H 5.410917 4.803251 4.449639 5.924714 9.460664 47 H 9.690107 8.521445 8.767028 10.624912 13.251740 48 H 7.718300 7.075789 6.508666 7.981289 11.877463 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392874 7.468869 0.000000 44 H 5.468309 4.156283 9.291941 0.000000 45 H 11.550401 9.158443 2.244368 10.207939 0.000000 46 H 8.378401 8.120417 4.776493 7.796805 4.282068 47 H 13.082087 11.137547 4.688864 11.499914 2.448301 48 H 10.402197 10.322425 6.323699 9.440281 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900738 0.0620333 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4070321172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3672159138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3493. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3493. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000790 -0.000003318 -0.000002168 2 9 0.000000459 -0.000003374 -0.000000615 3 9 0.000000198 0.000000012 -0.000000467 4 8 -0.000000263 0.000001381 0.000000687 5 7 0.000000077 -0.000001724 0.000002336 6 7 0.000000386 0.000000125 -0.000001502 7 7 -0.000000995 0.000000029 0.000004292 8 7 -0.000001131 -0.000001638 0.000004883 9 7 -0.000000338 0.000004831 0.000000345 10 6 0.000000057 -0.000000248 0.000000001 11 6 0.000000452 -0.000000517 -0.000001827 12 6 -0.000000267 -0.000001785 0.000001312 13 6 0.000000196 -0.000000165 -0.000000306 14 6 0.000000607 0.000000979 -0.000003110 15 6 0.000000089 -0.000001090 -0.000001575 16 6 0.000000134 -0.000001763 -0.000000595 17 6 -0.000000252 0.000001395 0.000000094 18 6 0.000000560 -0.000000683 -0.000001032 19 6 0.000000140 -0.000001724 -0.000000733 20 6 -0.000000125 0.000001479 0.000000166 21 6 -0.000000756 -0.000002946 0.000003748 22 6 0.000000537 -0.000002389 -0.000001795 23 6 0.000000137 -0.000000008 -0.000000592 24 6 0.000000142 0.000000450 -0.000000807 25 6 -0.000000944 -0.000001124 0.000005209 26 6 0.000000308 -0.000000143 -0.000001117 27 6 -0.000000121 0.000002288 -0.000000570 28 6 0.000000036 0.000000911 -0.000000616 29 6 -0.000000154 0.000003456 -0.000000369 30 6 -0.000000017 0.000002715 -0.000000107 31 6 -0.000000341 0.000003900 0.000000078 32 1 0.000000650 -0.000001812 -0.000002392 33 1 -0.000000301 -0.000001639 0.000001652 34 1 0.000000040 -0.000003191 0.000000850 35 1 0.000000436 0.000002203 -0.000002611 36 1 0.000000603 0.000001340 -0.000003183 37 1 0.000000910 0.000000715 -0.000004416 38 1 -0.000000508 0.000001413 0.000001918 39 1 -0.000000308 0.000002594 0.000000510 40 1 0.000000398 -0.000002929 -0.000000999 41 1 -0.000000211 0.000002761 0.000000282 42 1 -0.000000483 -0.000004305 0.000003362 43 1 0.000000538 -0.000003391 -0.000001750 44 1 -0.000001387 0.000000411 0.000006268 45 1 0.000000402 -0.000001577 -0.000001378 46 1 -0.000000099 0.000002851 -0.000000606 47 1 0.000000065 0.000000386 -0.000000762 48 1 -0.000000346 0.000004859 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006268 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000082 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -1.32D-11 DEPred=-1.84D-11 R= 7.19D-01 Trust test= 7.19D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-7.52804579D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42193 0.57807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002535 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 0.00000 -0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 -0.00000 0.00000 -0.00000 2.11709 A38 2.17922 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 -0.00000 0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 -0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 -0.00000 0.00000 -0.00000 2.13278 A63 2.12405 0.00000 -0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 -0.00000 -0.00000 3.13147 D13 1.97096 0.00000 -0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 -0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 -0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D21 3.13134 -0.00000 -0.00000 -0.00000 -0.00000 3.13134 D22 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D23 -3.13918 0.00000 -0.00000 0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 -0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94953 -0.00000 -0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 -0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 -0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 -0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 -0.00001 -0.00000 -0.00001 1.84483 D64 -1.29073 -0.00000 -0.00001 -0.00000 -0.00001 -1.29074 D65 -2.27491 -0.00000 -0.00001 -0.00000 -0.00001 -2.27492 D66 0.87271 -0.00000 -0.00000 -0.00000 -0.00001 0.87270 D67 -0.18637 -0.00000 -0.00001 -0.00000 -0.00001 -0.18638 D68 2.96125 -0.00000 -0.00001 -0.00000 -0.00001 2.96125 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 -0.00000 -0.00000 3.13577 D78 -0.00300 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D88 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.06997 -0.00000 -0.00004 0.00000 -0.00004 -3.07001 D90 0.07132 -0.00000 -0.00004 0.00000 -0.00004 0.07129 D91 0.07362 -0.00000 -0.00004 0.00000 -0.00004 0.07358 D92 -3.06827 -0.00000 -0.00004 0.00000 -0.00004 -3.06831 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 0.00000 -0.00000 0.00740 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13389 -0.00000 -0.00000 0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 -0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 -0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.428689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564430 2.599784 2 9 0 -3.557544 -0.955188 1.729971 3 9 0 -6.923252 -0.957187 -1.512644 4 8 0 -0.782794 0.323009 -1.210286 5 7 0 -2.190474 1.985944 0.815532 6 7 0 1.565188 -1.041341 0.233712 7 7 0 -1.982637 2.729248 -0.292330 8 7 0 -3.806293 3.454638 0.810982 9 7 0 8.666997 0.761049 -1.745557 10 6 0 -1.503976 -0.181572 -0.113329 11 6 0 -0.863019 -1.542982 0.272758 12 6 0 -1.380917 0.814008 1.059674 13 6 0 -2.968597 -0.394086 -0.487066 14 6 0 -0.774504 -2.470720 -0.935628 15 6 0 0.493436 -1.360964 0.887052 16 6 0 -3.929607 -0.773102 0.443009 17 6 0 -3.407205 -0.213351 -1.795956 18 6 0 2.658349 -0.932582 1.061963 19 6 0 -5.260547 -0.969035 0.133874 20 6 0 -4.733947 -0.399458 -2.159454 21 6 0 -3.286275 2.421630 1.449533 22 6 0 2.399023 -1.179760 2.382817 23 6 0 -5.637142 -0.774506 -1.182859 24 6 0 3.955750 -0.572924 0.480573 25 6 0 -2.976681 3.597025 -0.247163 26 6 0 5.120969 -0.528750 1.253745 27 6 0 4.036972 -0.265409 -0.881507 28 6 0 6.333029 -0.185331 0.687624 29 6 0 5.244334 0.078631 -1.459325 30 6 0 6.401069 0.120850 -0.675771 31 6 0 7.651082 0.474202 -1.265736 32 1 0 -1.516354 -1.984668 1.025805 33 1 0 -0.338587 1.115788 1.145175 34 1 0 -1.705200 0.377047 1.998916 35 1 0 -0.101485 -2.047694 -1.677011 36 1 0 -1.756170 -2.607092 -1.386147 37 1 0 -0.393835 -3.444392 -0.632682 38 1 0 -1.026779 1.259133 -1.300733 39 1 0 -2.679450 0.074511 -2.539658 40 1 0 -5.971760 -1.258707 0.891674 41 1 0 -5.066917 -0.258378 -3.176679 42 1 0 -3.653713 1.967992 2.354728 43 1 0 3.073735 -1.158483 3.221086 44 1 0 -3.098684 4.356353 -1.001216 45 1 0 5.086051 -0.768912 2.306768 46 1 0 3.137214 -0.299652 -1.477137 47 1 0 7.227853 -0.154870 1.291972 48 1 0 5.298182 0.315284 -2.512067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433324 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518677 4.240063 6.279773 0.000000 5 N 4.941232 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666629 3.075647 4.858803 7 N 5.852293 4.488330 6.283999 2.841170 1.350205 8 N 7.008616 4.511428 5.880380 4.799393 2.183564 9 N 9.328493 12.824358 15.686377 9.475069 11.222487 10 C 3.786670 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543403 2.883932 6.361716 2.398238 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822548 14 C 3.954060 4.140962 6.358525 2.807210 4.993334 15 C 1.743272 4.157596 7.805693 2.977139 4.290721 16 C 5.210165 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251726 9.921507 4.310579 5.664769 19 C 6.520916 2.334081 2.340032 4.850404 4.315311 20 C 7.351538 4.101266 2.349995 4.127286 4.583660 21 C 5.785908 3.399284 5.780874 4.212631 1.338865 22 C 1.710317 5.996444 10.105888 5.029181 5.791507 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626055 11.066764 5.110333 6.666039 25 C 6.972042 4.996910 6.157736 4.057083 2.083992 26 C 4.692397 8.702024 12.365263 6.453786 7.744218 27 C 4.963131 8.060539 11.000155 4.866670 6.835906 28 C 6.063433 9.975099 13.459789 7.382100 8.796641 29 C 6.277311 9.418782 12.211712 6.037219 8.005572 30 C 6.748423 10.301429 13.394031 7.206557 8.917241 31 C 8.171207 11.689770 14.646537 8.435413 10.172181 32 H 2.788453 2.392099 6.060857 3.295996 4.032917 33 H 3.236870 3.872030 7.397232 2.524681 2.072517 34 H 3.184688 2.297468 6.429565 3.339570 2.055345 35 H 4.386793 4.974479 6.910335 2.510428 5.181398 36 H 4.820706 3.960294 5.425580 3.092553 5.111946 37 H 3.909467 4.667689 7.042288 3.831218 5.900321 38 H 5.131453 4.526936 6.302806 0.971615 2.522106 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938944 2.573578 2.603267 5.817683 4.983140 41 H 8.298889 5.180634 2.589078 4.749571 5.408202 42 H 5.648167 2.990744 5.848344 4.863894 2.123797 43 H 2.442510 6.799898 11.062932 6.058440 6.586806 44 H 7.925272 5.990192 6.566779 4.655633 3.121579 45 H 4.421379 8.664822 12.603441 6.928586 7.922174 46 H 4.892388 7.452185 10.081993 3.978112 6.234143 47 H 6.760358 10.823915 14.448645 8.405957 9.670313 48 H 7.097904 9.901155 12.328077 6.218759 8.363252 6 7 8 9 10 6 N 0.000000 7 N 5.203953 0.000000 8 N 7.028505 2.251491 0.000000 9 N 7.589585 10.927047 13.014387 0.000000 10 C 3.206152 2.955339 4.401935 10.344148 0.000000 11 C 2.479790 4.452507 5.824839 10.010163 1.553489 12 C 3.578277 2.420356 3.594054 10.432291 1.543457 13 C 4.636126 3.281044 4.147209 11.760322 1.526419 14 C 2.980711 5.377088 6.881298 10.012105 2.539391 15 C 1.295247 4.924603 6.456274 8.845375 2.526140 16 C 5.505318 4.074048 4.245514 12.877028 2.557949 17 C 5.434135 3.598497 4.517692 12.113561 2.540576 18 C 1.375802 6.064805 7.816795 6.845028 4.389793 19 C 6.826848 4.960206 4.705551 14.159870 3.846171 20 C 6.768926 4.565595 4.953593 13.457466 3.829727 21 C 6.083345 2.197314 1.321087 12.483863 3.520765 22 C 2.309349 6.452573 7.902801 7.752271 4.739254 23 C 7.345164 5.140501 5.021262 14.397324 4.310281 24 C 2.448498 6.838579 8.750985 5.378752 5.505860 25 C 6.509551 1.320304 1.352110 12.077382 4.057655 26 C 3.734541 7.966562 9.785674 4.820136 6.773428 27 C 2.820550 6.749132 8.844211 4.820511 5.594572 28 C 4.865295 8.865967 10.773599 3.501916 7.877829 29 C 4.202003 7.785676 9.922982 3.501748 6.886153 30 C 5.056046 8.788475 10.840425 2.586256 7.930797 31 C 6.448514 9.941896 12.019451 1.159565 9.250577 32 H 3.318610 4.916900 5.905592 10.905046 2.132824 33 H 3.018000 2.715249 4.196057 9.464814 2.150606 34 H 3.977839 3.295395 3.911182 11.034083 2.194111 35 H 2.727895 5.317448 7.084587 9.207606 2.809715 36 H 4.013345 5.451995 6.765719 10.959743 2.750785 37 H 3.219171 6.383883 7.831070 10.051015 3.485418 38 H 3.790118 2.022815 4.123746 9.716751 1.926986 39 H 5.191691 3.547346 4.890994 11.394902 2.708207 40 H 7.568735 5.763571 5.187618 15.010916 4.704396 41 H 7.498574 5.172829 5.592594 13.845856 4.699421 42 H 6.386840 3.221634 2.148615 13.041048 3.915776 43 H 3.348707 7.281857 8.626950 7.722481 5.747010 44 H 7.239603 2.096557 2.144263 12.325238 4.891237 45 H 4.094906 8.304142 9.957386 5.620079 7.044878 46 H 2.438929 6.065548 8.218423 5.636988 4.838860 47 H 5.828509 9.780658 11.619478 3.483766 8.844231 48 H 4.828559 7.985284 10.187721 3.483555 7.229811 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876369 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483979 17 C 3.538415 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400711 5.861057 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712471 4.803966 2.431742 4.633041 6.126274 21 C 4.793237 2.523257 3.432141 5.994420 5.376859 22 C 3.901949 4.473675 6.137170 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155921 6.497111 24 C 4.919832 5.544272 6.993918 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148099 6.641926 8.275846 6.581884 4.716047 27 C 5.193692 5.855497 7.017844 5.293073 4.109098 28 C 7.334742 7.787301 9.377831 7.640351 5.960094 29 C 6.552061 7.126015 8.283778 6.557427 5.490806 30 C 7.512325 8.003221 9.385703 7.633650 6.287951 31 C 8.884026 9.332738 10.683531 8.931519 7.696378 32 H 1.090418 2.802156 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893255 4.193747 3.015115 35 H 2.153199 4.161218 3.517203 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756161 3.736625 39 H 3.718250 3.897209 2.125164 3.560889 4.885708 40 H 5.153940 5.039862 3.415770 5.640876 6.466006 41 H 5.587627 5.716930 3.413998 5.323681 6.974750 42 H 4.944645 2.859099 3.758270 6.230446 5.516780 43 H 4.933408 5.329761 7.130531 5.814566 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334653 6.773666 8.533660 6.910527 4.843370 46 H 4.539809 5.299920 6.186282 4.506473 3.702072 47 H 8.272114 8.666233 10.353250 8.623402 6.853538 48 H 7.012047 7.590548 8.540694 6.864727 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743586 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410759 4.182219 6.836630 4.138275 4.804069 22 C 6.631726 7.218614 1.368576 7.985685 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887987 7.715244 1.466499 9.231319 9.083539 25 C 4.525750 4.135587 7.347429 5.119584 4.766206 26 C 9.090100 9.062555 2.502870 10.451021 10.430053 27 C 8.091877 7.500314 2.474429 9.379230 8.864544 28 C 10.282363 10.051921 3.768525 11.633221 11.429333 29 C 9.407737 8.663008 3.750569 10.676536 10.014232 30 C 10.429463 9.877690 4.258802 11.740387 11.245472 31 C 11.772338 11.092321 5.685474 13.067212 12.447930 32 H 2.762487 3.830825 4.305385 3.980708 4.797048 33 H 4.117811 4.453458 3.631028 5.440120 5.704010 34 H 2.948164 4.200767 4.651190 4.234479 5.202721 35 H 4.557805 3.782426 4.045014 5.573036 4.940561 36 H 3.381295 2.936640 5.318384 4.156243 3.786662 37 H 4.560108 4.568723 4.300795 5.513610 5.517176 38 H 3.949306 2.842514 4.895521 4.994759 4.151074 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353264 4.695445 7.065883 4.017491 5.210524 43 H 7.544073 8.250247 2.210291 8.889715 9.512425 44 H 5.393285 4.648548 8.085356 5.858484 5.160750 45 H 9.206286 9.448619 2.733142 10.574196 10.794258 46 H 7.338329 6.552749 2.660253 8.577052 7.901310 47 H 11.206777 11.074438 4.640916 12.568380 12.452181 48 H 9.750340 8.750773 4.615147 10.960713 10.063737 21 22 23 24 25 21 C 0.000000 22 C 6.794384 0.000000 23 C 4.761444 8.801036 0.000000 24 C 7.896402 2.531834 9.738133 0.000000 25 C 2.087146 7.657197 5.202295 8.122603 0.000000 26 C 8.912060 3.017881 11.033331 1.399100 9.211225 27 C 8.141491 3.764933 9.692187 1.398722 8.031943 28 C 9.995387 4.397609 12.129750 2.417550 10.092113 29 C 9.312486 4.943824 10.918370 2.418300 9.024052 30 C 10.181117 5.202203 12.082108 2.792497 10.010479 31 C 11.436387 6.605426 13.347024 4.219188 11.123797 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780979 6.088320 4.662057 3.880037 34 H 2.642337 4.406322 5.187478 5.937522 4.126717 35 H 6.316093 4.846448 5.701640 4.826104 6.494157 36 H 5.972466 5.788610 4.296701 6.344172 6.424796 37 H 6.863822 4.692744 5.909590 5.329499 7.510078 38 H 3.744420 5.590426 5.040340 5.599561 3.221470 39 H 4.668067 7.182955 3.362987 7.318938 4.213311 40 H 4.589980 8.502926 2.156410 9.959657 5.817696 41 H 5.635155 9.353994 2.137023 9.740788 5.274020 42 H 1.077115 6.822371 4.895897 8.238486 3.143558 43 H 7.510349 1.076282 9.768396 2.937898 8.441039 44 H 3.128021 8.504412 5.727345 8.732612 1.077061 45 H 9.000570 2.719320 11.276720 2.156614 9.517963 46 H 7.565183 4.027252 8.792122 2.139464 7.353682 47 H 10.826360 5.055486 13.115519 3.397027 10.980809 48 H 9.686272 5.882191 11.069587 3.398077 9.185475 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060073 7.492661 8.367446 33 H 5.702897 5.016040 6.812688 6.247249 7.051858 34 H 6.926206 6.456169 8.163876 7.768172 8.539976 35 H 6.178232 4.575609 7.103722 5.757293 6.927357 36 H 7.653991 6.268863 8.694860 7.498368 8.630578 37 H 6.517103 5.458928 7.590479 6.699551 7.673561 38 H 6.893235 5.304861 7.759305 6.383228 7.540504 39 H 8.694847 6.926423 9.576410 7.997093 9.269954 40 H 11.122615 10.213008 12.353202 11.537609 12.547787 41 H 11.112820 9.388751 12.037314 10.458718 11.743639 42 H 9.189174 8.637589 10.351379 9.863667 10.662763 43 H 2.908291 4.307746 4.241279 5.305487 5.281415 44 H 9.824041 8.502506 10.603598 9.386944 10.406283 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370121 3.318766 0.000000 34 H 9.909965 2.561309 1.772638 0.000000 35 H 8.162806 3.051400 4.246006 4.686545 0.000000 36 H 9.899762 2.502486 4.719849 4.512907 1.770738 37 H 8.970888 2.478189 4.894800 4.821657 1.768292 38 H 8.713359 4.021779 2.544921 3.482242 3.454397 39 H 10.416454 4.278497 4.487972 4.651811 3.448741 40 H 13.901051 4.516155 6.118425 4.701618 6.456065 41 H 12.881610 5.766060 6.551630 6.204167 5.486909 42 H 11.964011 4.685922 3.630335 2.540554 6.708128 43 H 6.614329 5.154683 4.596265 5.166214 5.904581 44 H 11.432346 6.842597 4.767221 5.174695 7.102938 45 H 4.570285 6.834521 5.859017 6.894134 6.664557 46 H 4.584599 5.546142 4.578338 5.999153 3.685753 47 H 2.667719 8.937570 7.673795 8.976755 8.131226 48 H 2.667346 8.015249 6.766785 8.330674 5.952931 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061704 4.609042 2.381089 0.000000 40 H 4.977731 6.181758 5.966490 4.938706 0.000000 41 H 4.436610 6.201637 4.705818 2.493313 4.286128 42 H 6.206949 6.988943 4.556935 5.337553 4.233846 43 H 6.830304 5.665770 6.565511 8.234414 9.341155 44 H 7.102119 8.264603 3.738352 4.569107 6.585324 45 H 7.989526 6.769617 7.381987 9.192509 11.158744 46 H 5.410894 4.803207 4.449693 5.924739 9.460680 47 H 9.690118 8.521465 8.767010 10.624907 13.251735 48 H 7.718281 7.075755 6.508710 7.981312 11.877478 41 42 43 44 45 41 H 0.000000 42 H 6.127832 0.000000 43 H 10.392872 7.468868 0.000000 44 H 5.468302 4.156283 9.291933 0.000000 45 H 11.550394 9.158407 2.244361 10.207889 0.000000 46 H 8.378419 8.120474 4.776497 7.796878 4.282069 47 H 13.082083 11.137525 4.688861 11.499879 2.448300 48 H 10.402214 10.322478 6.323701 9.440353 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900742 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067805142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669643098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 3278 2930. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000669 -0.000003253 -0.000002030 2 9 0.000000398 -0.000003335 -0.000000846 3 9 0.000000104 0.000000007 -0.000000527 4 8 -0.000000236 0.000001390 0.000000631 5 7 -0.000000544 -0.000001698 0.000002954 6 7 0.000000304 0.000000143 -0.000001414 7 7 -0.000000860 -0.000000230 0.000003999 8 7 -0.000000968 -0.000002147 0.000005069 9 7 -0.000000439 0.000004818 0.000000386 10 6 0.000000008 -0.000000294 0.000000025 11 6 0.000000433 -0.000000603 -0.000001830 12 6 -0.000000191 -0.000001773 0.000001340 13 6 0.000000022 -0.000000226 -0.000000125 14 6 0.000000599 0.000001005 -0.000003086 15 6 0.000000425 -0.000001056 -0.000001710 16 6 0.000000251 -0.000001733 -0.000000549 17 6 -0.000000102 0.000001401 0.000000179 18 6 0.000000349 -0.000000654 -0.000001324 19 6 0.000000284 -0.000001702 -0.000000677 20 6 -0.000000107 0.000001505 0.000000009 21 6 -0.000000528 -0.000002962 0.000003658 22 6 0.000000512 -0.000002493 -0.000001660 23 6 0.000000081 -0.000000062 -0.000000385 24 6 0.000000161 0.000000495 -0.000001010 25 6 -0.000001082 -0.000000536 0.000005169 26 6 0.000000237 -0.000000198 -0.000001028 27 6 -0.000000024 0.000002337 -0.000000581 28 6 0.000000089 0.000000895 -0.000000633 29 6 -0.000000249 0.000003451 -0.000000251 30 6 -0.000000175 0.000002729 -0.000000255 31 6 -0.000000141 0.000003929 0.000000014 32 1 0.000000646 -0.000001808 -0.000002386 33 1 -0.000000255 -0.000001634 0.000001650 34 1 0.000000045 -0.000003162 0.000000781 35 1 0.000000421 0.000002204 -0.000002597 36 1 0.000000602 0.000001333 -0.000003187 37 1 0.000000913 0.000000721 -0.000004424 38 1 -0.000000504 0.000001420 0.000001899 39 1 -0.000000279 0.000002602 0.000000467 40 1 0.000000413 -0.000002919 -0.000001014 41 1 -0.000000240 0.000002762 0.000000234 42 1 -0.000000391 -0.000004193 0.000003085 43 1 0.000000593 -0.000003408 -0.000001688 44 1 -0.000001379 0.000000439 0.000006209 45 1 0.000000403 -0.000001617 -0.000001344 46 1 -0.000000069 0.000002874 -0.000000546 47 1 0.000000140 0.000000357 -0.000000722 48 1 -0.000000338 0.000004880 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000014 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= -3.18D-12 DEPred=-2.43D-11 R= 1.31D-01 Trust test= 1.31D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.20223610D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001097 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 D64 -1.29074 0.00000 0.00000 0.00000 0.00000 -1.29073 D65 -2.27492 0.00000 0.00000 0.00000 0.00000 -2.27491 D66 0.87270 0.00000 0.00000 0.00000 0.00000 0.87271 D67 -0.18638 0.00000 0.00000 0.00000 0.00000 -0.18637 D68 2.96125 0.00000 0.00000 0.00000 0.00000 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13577 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07001 0.00000 0.00000 0.00001 0.00001 -3.06999 D90 0.07129 0.00000 0.00000 0.00001 0.00001 0.07130 D91 0.07358 0.00000 0.00000 0.00002 0.00002 0.07360 D92 -3.06831 0.00000 0.00000 0.00002 0.00002 -3.06829 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.169864D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564434 2.599786 2 9 0 -3.557544 -0.955181 1.729973 3 9 0 -6.923253 -0.957187 -1.512642 4 8 0 -0.782793 0.323004 -1.210289 5 7 0 -2.190471 1.985945 0.815526 6 7 0 1.565187 -1.041342 0.233715 7 7 0 -1.982635 2.729245 -0.292339 8 7 0 -3.806286 3.454642 0.810977 9 7 0 8.666992 0.761060 -1.745556 10 6 0 -1.503976 -0.181574 -0.113330 11 6 0 -0.863020 -1.542984 0.272760 12 6 0 -1.380915 0.814009 1.059670 13 6 0 -2.968596 -0.394087 -0.487066 14 6 0 -0.774505 -2.470724 -0.935624 15 6 0 0.493435 -1.360965 0.887055 16 6 0 -3.929607 -0.773099 0.443010 17 6 0 -3.407205 -0.213357 -1.795957 18 6 0 2.658348 -0.932584 1.061965 19 6 0 -5.260547 -0.969031 0.133877 20 6 0 -4.733947 -0.399463 -2.159453 21 6 0 -3.286269 2.421635 1.449529 22 6 0 2.399023 -1.179764 2.382819 23 6 0 -5.637143 -0.774507 -1.182857 24 6 0 3.955749 -0.572924 0.480574 25 6 0 -2.976677 3.597025 -0.247172 26 6 0 5.120971 -0.528768 1.253742 27 6 0 4.036966 -0.265389 -0.881501 28 6 0 6.333030 -0.185347 0.687621 29 6 0 5.244327 0.078654 -1.459319 30 6 0 6.401066 0.120856 -0.675769 31 6 0 7.651078 0.474211 -1.265735 32 1 0 -1.516355 -1.984667 1.025808 33 1 0 -0.338584 1.115788 1.145170 34 1 0 -1.705197 0.377050 1.998913 35 1 0 -0.101486 -2.047701 -1.677008 36 1 0 -1.756172 -2.607097 -1.386143 37 1 0 -0.393837 -3.444396 -0.632675 38 1 0 -1.026779 1.259127 -1.300739 39 1 0 -2.679449 0.074501 -2.539660 40 1 0 -5.971760 -1.258700 0.891678 41 1 0 -5.066917 -0.258387 -3.176679 42 1 0 -3.653706 1.968001 2.354726 43 1 0 3.073735 -1.158487 3.221087 44 1 0 -3.098681 4.356351 -1.001226 45 1 0 5.086057 -0.768947 2.306762 46 1 0 3.137205 -0.299619 -1.477128 47 1 0 7.227857 -0.154900 1.291965 48 1 0 5.298171 0.315324 -2.512058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433325 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518680 4.240063 6.279773 0.000000 5 N 4.941235 3.369767 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666628 3.075646 4.858800 7 N 5.852298 4.488327 6.283998 2.841170 1.350205 8 N 7.008619 4.511427 5.880384 4.799394 2.183564 9 N 9.328493 12.824354 15.686375 9.475065 11.222477 10 C 3.786672 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543407 2.883931 6.361716 2.398239 1.445137 13 C 4.970098 2.361556 4.124099 2.411432 2.822549 14 C 3.954058 4.140964 6.358526 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210166 1.351983 3.580555 3.719849 3.282634 17 C 6.197013 3.606256 3.605016 2.741939 3.624530 18 C 2.533473 6.251725 9.921506 4.310580 5.664768 19 C 6.520917 2.334081 2.340032 4.850404 4.315310 20 C 7.351539 4.101266 2.349995 4.127286 4.583661 21 C 5.785910 3.399283 5.780878 4.212633 1.338865 22 C 1.710317 5.996444 10.105888 5.029183 5.791509 23 C 7.462302 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066763 5.110331 6.666035 25 C 6.972046 4.996908 6.157737 4.057084 2.083992 26 C 4.692398 8.702025 12.365264 6.453789 7.744224 27 C 4.963130 8.060533 11.000151 4.866661 6.835889 28 C 6.063434 9.975099 13.459789 7.382102 8.796643 29 C 6.277311 9.418776 12.211708 6.037210 8.005554 30 C 6.748423 10.301426 13.394029 7.206554 8.917232 31 C 8.171207 11.689767 14.646535 8.435409 10.172172 32 H 2.788452 2.392100 6.060857 3.295996 4.032916 33 H 3.236875 3.872029 7.397232 2.524681 2.072517 34 H 3.184691 2.297467 6.429565 3.339570 2.055344 35 H 4.386792 4.974481 6.910336 2.510428 5.181398 36 H 4.820704 3.960296 5.425581 3.092553 5.111947 37 H 3.909464 4.667691 7.042288 3.831218 5.900321 38 H 5.131457 4.526936 6.302806 0.971615 2.522106 39 H 6.390507 4.478957 4.486537 2.329439 3.892299 40 H 6.938945 2.573578 2.603267 5.817682 4.983139 41 H 8.298889 5.180633 2.589078 4.749571 5.408204 42 H 5.648169 2.990745 5.848349 4.863896 2.123797 43 H 2.442510 6.799898 11.062933 6.058442 6.586808 44 H 7.925277 5.990190 6.566779 4.655634 3.121579 45 H 4.421379 8.664826 12.603444 6.928593 7.922189 46 H 4.892387 7.452176 10.081987 3.978096 6.234115 47 H 6.760359 10.823917 14.448647 8.405961 9.670321 48 H 7.097904 9.901147 12.328071 6.218745 8.363226 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589585 10.927037 13.014374 0.000000 10 C 3.206150 2.955338 4.401937 10.344143 0.000000 11 C 2.479790 4.452507 5.824840 10.010162 1.553489 12 C 3.578274 2.420356 3.594054 10.432283 1.543457 13 C 4.636125 3.281043 4.147211 11.760318 1.526419 14 C 2.980712 5.377088 6.881299 10.012107 2.539391 15 C 1.295247 4.924603 6.456274 8.845375 2.526140 16 C 5.505317 4.074046 4.245515 12.877025 2.557949 17 C 5.434133 3.598496 4.517697 12.113557 2.540576 18 C 1.375801 6.064805 7.816793 6.845028 4.389793 19 C 6.826847 4.960204 4.705553 14.159867 3.846171 20 C 6.768925 4.565595 4.953599 13.457463 3.829727 21 C 6.083341 2.197314 1.321087 12.483851 3.520766 22 C 2.309349 6.452576 7.902802 7.752271 4.739256 23 C 7.345163 5.140499 5.021266 14.397321 4.310281 24 C 2.448498 6.838576 8.750980 5.378752 5.505858 25 C 6.509548 1.320304 1.352110 12.077370 4.057656 26 C 3.734540 7.966570 9.785679 4.820136 6.773430 27 C 2.820550 6.749114 8.844191 4.820511 5.594564 28 C 4.865294 8.865971 10.773601 3.501916 7.877829 29 C 4.202003 7.785657 9.922961 3.501749 6.886145 30 C 5.056045 8.788467 10.840415 2.586257 7.930794 31 C 6.448513 9.941887 12.019439 1.159565 9.250573 32 H 3.318611 4.916899 5.905593 10.905046 2.132823 33 H 3.017996 2.715249 4.196056 9.464804 2.150606 34 H 3.977835 3.295395 3.911182 11.034076 2.194111 35 H 2.727896 5.317447 7.084589 9.207607 2.809715 36 H 4.013346 5.451994 6.765722 10.959745 2.750785 37 H 3.219173 6.383882 7.831071 10.051019 3.485418 38 H 3.790117 2.022815 4.123747 9.716744 1.926986 39 H 5.191690 3.547347 4.891000 11.394898 2.708207 40 H 7.568734 5.763568 5.187618 15.010913 4.704396 41 H 7.498573 5.172829 5.592600 13.845853 4.699421 42 H 6.386836 3.221633 2.148615 13.041036 3.915777 43 H 3.348707 7.281861 8.626951 7.722482 5.747011 44 H 7.239601 2.096558 2.144263 12.325226 4.891237 45 H 4.094905 8.304160 9.957402 5.620080 7.044884 46 H 2.438929 6.065517 8.218392 5.636988 4.838847 47 H 5.828508 9.780668 11.619487 3.483766 8.844234 48 H 4.828559 7.985256 10.187690 3.483556 7.229800 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876369 3.848211 2.482215 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483979 17 C 3.538414 3.649101 1.392205 3.573093 4.871401 18 C 3.659982 4.400709 5.861057 4.259192 2.213810 19 C 4.436999 4.368968 2.443189 4.850102 5.816288 20 C 4.712470 4.803967 2.431742 4.633041 6.126273 21 C 4.793238 2.523257 3.432144 5.994422 5.376859 22 C 3.901949 4.473676 6.137171 4.769687 2.429282 23 C 5.049913 5.066339 2.783879 5.155921 6.497111 24 C 4.919831 5.544268 6.993917 5.289855 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157095 26 C 6.148098 6.641930 8.275848 6.581881 4.716047 27 C 5.193692 5.855483 7.017838 5.293079 4.109098 28 C 7.334741 7.787302 9.377831 7.640348 5.960094 29 C 6.552061 7.126000 8.283772 6.557433 5.490806 30 C 7.512325 8.003214 9.385700 7.633651 6.287950 31 C 8.884026 9.332731 10.683528 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718249 3.897209 2.125164 3.560887 4.885707 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587626 5.716931 3.413998 5.323680 6.974749 42 H 4.944646 2.859099 3.758273 6.230448 5.516779 43 H 4.933408 5.329763 7.130532 5.814565 3.485205 44 H 6.436099 4.443670 4.779952 7.212146 7.011177 45 H 6.334652 6.773678 8.533665 6.910520 4.843369 46 H 4.539809 5.299898 6.186272 4.506484 3.702072 47 H 8.272113 8.666239 10.353252 8.623398 6.853538 48 H 7.012047 7.590528 8.540685 6.864736 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410761 4.182223 6.836627 4.138277 4.804073 22 C 6.631726 7.218614 1.368576 7.985685 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715243 1.466499 9.231317 9.083538 25 C 4.525749 4.135590 7.347428 5.119583 4.766208 26 C 9.090101 9.062557 2.502870 10.451022 10.430055 27 C 8.091871 7.500308 2.474429 9.379225 8.864540 28 C 10.282364 10.051922 3.768525 11.633221 11.429334 29 C 9.407731 8.663002 3.750568 10.676531 10.014227 30 C 10.429460 9.877687 4.258802 11.740384 11.245469 31 C 11.772335 11.092318 5.685474 13.067209 12.447928 32 H 2.762487 3.830824 4.305384 3.980708 4.797047 33 H 4.117811 4.453458 3.631026 5.440120 5.704011 34 H 2.948165 4.200768 4.651187 4.234479 5.202722 35 H 4.557806 3.782426 4.045014 5.573038 4.940561 36 H 3.381297 2.936639 5.318384 4.156245 3.786662 37 H 4.560110 4.568723 4.300795 5.513611 5.517176 38 H 3.949305 2.842513 4.895521 4.994758 4.151074 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353267 4.695450 7.065879 4.017495 5.210529 43 H 7.544073 8.250248 2.210291 8.889715 9.512426 44 H 5.393284 4.648550 8.085356 5.858483 5.160751 45 H 9.206290 9.448623 2.733142 10.574199 10.794261 46 H 7.338320 6.552740 2.660252 8.577045 7.901302 47 H 11.206779 11.074440 4.640916 12.568382 12.452183 48 H 9.750332 8.750765 4.615147 10.960706 10.063730 21 22 23 24 25 21 C 0.000000 22 C 6.794384 0.000000 23 C 4.761448 8.801036 0.000000 24 C 7.896397 2.531834 9.738132 0.000000 25 C 2.087146 7.657200 5.202295 8.122599 0.000000 26 C 8.912065 3.017881 11.033332 1.399100 9.211233 27 C 8.141472 3.764933 9.692182 1.398722 8.031924 28 C 9.995388 4.397610 12.129750 2.417550 10.092116 29 C 9.312466 4.943823 10.918365 2.418300 9.024031 30 C 10.181107 5.202204 12.082106 2.792497 10.010470 31 C 11.436376 6.605427 13.347022 4.219188 11.123786 32 H 4.767351 4.221319 4.829449 5.677519 5.908325 33 H 3.238321 3.780982 6.088320 4.662052 3.880037 34 H 2.642336 4.406322 5.187479 5.937518 4.126717 35 H 6.316094 4.846447 5.701641 4.826104 6.494158 36 H 5.972469 5.788609 4.296702 6.344173 6.424797 37 H 6.863823 4.692742 5.909591 5.329501 7.510079 38 H 3.744422 5.590429 5.040339 5.599560 3.221471 39 H 4.668072 7.182956 3.362987 7.318937 4.213315 40 H 4.589981 8.502926 2.156410 9.959656 5.817694 41 H 5.635160 9.353994 2.137023 9.740787 5.274023 42 H 1.077115 6.822370 4.895902 8.238480 3.143558 43 H 7.510349 1.076282 9.768396 2.937898 8.441042 44 H 3.128021 8.504415 5.727345 8.732609 1.077061 45 H 9.000584 2.719321 11.276723 2.156613 9.517981 46 H 7.565154 4.027251 8.792115 2.139464 7.353650 47 H 10.826366 5.055487 13.115521 3.397027 10.980819 48 H 9.686245 5.882190 11.069580 3.398077 9.185444 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381130 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798948 6.118261 8.060073 7.492662 8.367446 33 H 5.702902 5.016022 6.812689 6.247232 7.051850 34 H 6.926208 6.456156 8.163876 7.768159 8.539969 35 H 6.178228 4.575615 7.103719 5.757299 6.927359 36 H 7.653988 6.268868 8.694858 7.498373 8.630579 37 H 6.517098 5.458939 7.590476 6.699561 7.673564 38 H 6.893241 5.304849 7.759308 6.383215 7.540499 39 H 8.694849 6.926417 9.576411 7.997086 9.269952 40 H 11.122616 10.213003 12.353202 11.537605 12.547785 41 H 11.112821 9.388747 12.037314 10.458713 11.743637 42 H 9.189177 8.637571 10.351379 9.863649 10.662753 43 H 2.908293 4.307745 4.241280 5.305487 5.281415 44 H 9.824049 8.502486 10.603603 9.386923 10.406274 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370113 3.318767 0.000000 34 H 9.909958 2.561309 1.772638 0.000000 35 H 8.162808 3.051400 4.246005 4.686545 0.000000 36 H 9.899763 2.502486 4.719848 4.512908 1.770738 37 H 8.970892 2.478189 4.894800 4.821657 1.768292 38 H 8.713353 4.021779 2.544921 3.482243 3.454397 39 H 10.416451 4.278495 4.487973 4.651811 3.448740 40 H 13.901048 4.516155 6.118425 4.701618 6.456066 41 H 12.881607 5.766058 6.551631 6.204168 5.486909 42 H 11.964000 4.685923 3.630334 2.540554 6.708130 43 H 6.614329 5.154683 4.596268 5.166215 5.904580 44 H 11.432336 6.842597 4.767221 5.174695 7.102939 45 H 4.570286 6.834520 5.859031 6.894143 6.664550 46 H 4.584599 5.546143 4.578311 5.999134 3.685765 47 H 2.667719 8.937569 7.673801 8.976759 8.131221 48 H 2.667346 8.015249 6.766762 8.330657 5.952940 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792709 0.000000 39 H 3.061701 4.609041 2.381089 0.000000 40 H 4.977733 6.181760 5.966488 4.938706 0.000000 41 H 4.436608 6.201636 4.705817 2.493313 4.286128 42 H 6.206952 6.988945 4.556936 5.337558 4.233849 43 H 6.830303 5.665768 6.565514 8.234416 9.341155 44 H 7.102119 8.264603 3.738353 4.569110 6.585322 45 H 7.989520 6.769605 7.381998 9.192513 11.158747 46 H 5.410903 4.803226 4.449670 5.924729 9.460673 47 H 9.690114 8.521458 8.767018 10.624909 13.251736 48 H 7.718289 7.075771 6.508691 7.981303 11.877471 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392873 7.468867 0.000000 44 H 5.468304 4.156283 9.291937 0.000000 45 H 11.550397 9.158419 2.244364 10.207908 0.000000 46 H 8.378412 8.120448 4.776495 7.796846 4.282069 47 H 13.082085 11.137530 4.688862 11.499891 2.448300 48 H 10.402207 10.322453 6.323700 9.440320 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068945296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670783272 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1004. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000691 -0.000003279 -0.000002033 2 9 0.000000419 -0.000003354 -0.000000768 3 9 0.000000139 0.000000010 -0.000000510 4 8 -0.000000237 0.000001374 0.000000643 5 7 -0.000000387 -0.000001712 0.000002808 6 7 0.000000323 0.000000122 -0.000001424 7 7 -0.000000882 -0.000000131 0.000004017 8 7 -0.000001023 -0.000002102 0.000005019 9 7 -0.000000434 0.000004809 0.000000386 10 6 0.000000028 -0.000000274 0.000000009 11 6 0.000000449 -0.000000604 -0.000001842 12 6 -0.000000190 -0.000001818 0.000001330 13 6 0.000000088 -0.000000202 -0.000000165 14 6 0.000000604 0.000001008 -0.000003100 15 6 0.000000376 -0.000001039 -0.000001692 16 6 0.000000202 -0.000001737 -0.000000554 17 6 -0.000000169 0.000001404 0.000000121 18 6 0.000000397 -0.000000656 -0.000001279 19 6 0.000000232 -0.000001714 -0.000000700 20 6 -0.000000108 0.000001500 0.000000061 21 6 -0.000000657 -0.000002888 0.000003704 22 6 0.000000520 -0.000002455 -0.000001706 23 6 0.000000099 -0.000000049 -0.000000446 24 6 0.000000182 0.000000484 -0.000000940 25 6 -0.000001014 -0.000000657 0.000005210 26 6 0.000000201 -0.000000180 -0.000001067 27 6 -0.000000063 0.000002306 -0.000000544 28 6 0.000000057 0.000000894 -0.000000565 29 6 -0.000000257 0.000003439 -0.000000318 30 6 -0.000000168 0.000002717 -0.000000213 31 6 -0.000000104 0.000003951 -0.000000014 32 1 0.000000637 -0.000001815 -0.000002380 33 1 -0.000000251 -0.000001634 0.000001650 34 1 0.000000040 -0.000003172 0.000000804 35 1 0.000000417 0.000002200 -0.000002589 36 1 0.000000600 0.000001335 -0.000003185 37 1 0.000000910 0.000000725 -0.000004420 38 1 -0.000000510 0.000001429 0.000001912 39 1 -0.000000282 0.000002606 0.000000482 40 1 0.000000414 -0.000002925 -0.000001008 41 1 -0.000000232 0.000002765 0.000000253 42 1 -0.000000406 -0.000004219 0.000003133 43 1 0.000000580 -0.000003405 -0.000001700 44 1 -0.000001382 0.000000427 0.000006228 45 1 0.000000404 -0.000001581 -0.000001362 46 1 -0.000000063 0.000002852 -0.000000565 47 1 0.000000139 0.000000388 -0.000000730 48 1 -0.000000325 0.000004857 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006228 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000036 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -1.27D-11 DEPred=-1.17D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.91267350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02674 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 -0.00001 -0.00001 1.97095 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00001 -0.00001 -0.16933 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00001 -0.00001 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00001 -0.00001 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04741 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84483 -0.00000 0.00000 -0.00002 -0.00002 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27491 -0.00000 0.00000 -0.00002 -0.00002 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18637 -0.00000 0.00000 -0.00002 -0.00002 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06999 -0.00000 0.00000 -0.00007 -0.00007 -3.07006 D90 0.07130 -0.00000 0.00000 -0.00007 -0.00007 0.07123 D91 0.07360 -0.00000 0.00000 -0.00007 -0.00007 0.07352 D92 -3.06829 -0.00000 0.00000 -0.00007 -0.00007 -3.06837 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.229950D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564423 2.599776 2 9 0 -3.557543 -0.955210 1.729964 3 9 0 -6.923252 -0.957185 -1.512649 4 8 0 -0.782797 0.323027 -1.210280 5 7 0 -2.190483 1.985941 0.815550 6 7 0 1.565191 -1.041340 0.233704 7 7 0 -1.982644 2.729255 -0.292305 8 7 0 -3.806310 3.454626 0.811005 9 7 0 8.667013 0.761015 -1.745557 10 6 0 -1.503979 -0.181566 -0.113328 11 6 0 -0.863017 -1.542978 0.272747 12 6 0 -1.380923 0.814006 1.059683 13 6 0 -2.968598 -0.394081 -0.487067 14 6 0 -0.774499 -2.470704 -0.935646 15 6 0 0.493438 -1.360960 0.887043 16 6 0 -3.929607 -0.773111 0.443004 17 6 0 -3.407209 -0.213333 -1.795954 18 6 0 2.658351 -0.932578 1.061957 19 6 0 -5.260546 -0.969046 0.133868 20 6 0 -4.733950 -0.399439 -2.159453 21 6 0 -3.286289 2.421616 1.449550 22 6 0 2.399022 -1.179751 2.382810 23 6 0 -5.637143 -0.774503 -1.182862 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976693 3.597027 -0.247135 26 6 0 5.120959 -0.528685 1.253757 27 6 0 4.036993 -0.265481 -0.881527 28 6 0 6.333022 -0.185276 0.687637 29 6 0 5.244358 0.078550 -1.459344 30 6 0 6.401080 0.120833 -0.675774 31 6 0 7.651096 0.474176 -1.265738 32 1 0 -1.516350 -1.984672 1.025791 33 1 0 -0.338594 1.115787 1.145188 34 1 0 -1.705206 0.377035 1.998921 35 1 0 -0.101481 -2.047672 -1.677026 36 1 0 -1.756166 -2.607075 -1.386166 37 1 0 -0.393829 -3.444379 -0.632708 38 1 0 -1.026784 1.259150 -1.300719 39 1 0 -2.679455 0.074541 -2.539653 40 1 0 -5.971758 -1.258729 0.891665 41 1 0 -5.066920 -0.258349 -3.176677 42 1 0 -3.653729 1.967969 2.354739 43 1 0 3.073733 -1.158476 3.221080 44 1 0 -3.098697 4.356360 -1.001183 45 1 0 5.086029 -0.768786 2.306794 46 1 0 3.137246 -0.299772 -1.477171 47 1 0 7.227835 -0.154763 1.291998 48 1 0 5.298218 0.315147 -2.512099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433317 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518670 4.240064 6.279774 0.000000 5 N 4.941220 3.369775 6.040001 2.975038 0.000000 6 N 2.557699 5.337473 8.666632 3.075652 4.858813 7 N 5.852280 4.488337 6.284003 2.841170 1.350205 8 N 7.008605 4.511433 5.880372 4.799389 2.183564 9 N 9.328494 12.824370 15.686390 9.475087 11.222519 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344860 2.384906 3.809208 12 C 3.543392 2.883934 6.361715 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822549 14 C 3.954065 4.140958 6.358525 2.807210 4.993334 15 C 1.743272 4.157595 7.805694 2.977138 4.290722 16 C 5.210161 1.351983 3.580555 3.719849 3.282638 17 C 6.197009 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251726 9.921508 4.310580 5.664773 19 C 6.520912 2.334081 2.340032 4.850404 4.315313 20 C 7.351536 4.101266 2.349995 4.127287 4.583657 21 C 5.785897 3.399289 5.780866 4.212629 1.338865 22 C 1.710317 5.996440 10.105887 5.029176 5.791500 23 C 7.462298 3.583567 1.340227 4.976947 4.846976 24 C 3.971408 7.626059 11.066768 5.110339 6.666051 25 C 6.972030 4.996916 6.157734 4.057081 2.083992 26 C 4.692396 8.702017 12.365260 6.453776 7.744195 27 C 4.963132 8.060558 11.000170 4.866703 6.835965 28 C 6.063432 9.975095 13.459789 7.382096 8.796629 29 C 6.277313 9.418801 12.211729 6.037251 8.005632 30 C 6.748423 10.301438 13.394040 7.206571 8.917266 31 C 8.171208 11.689781 14.646549 8.435430 10.172211 32 H 2.788454 2.392095 6.060858 3.295995 4.032918 33 H 3.236856 3.872031 7.397232 2.524681 2.072516 34 H 3.184678 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974476 6.910336 2.510429 5.181399 36 H 4.820710 3.960289 5.425580 3.092552 5.111945 37 H 3.909477 4.667683 7.042287 3.831218 5.900321 38 H 5.131442 4.526939 6.302809 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329440 3.892291 40 H 6.938941 2.573578 2.603266 5.817683 4.983144 41 H 8.298887 5.180634 2.589079 4.749571 5.408198 42 H 5.648159 2.990748 5.848333 4.863892 2.123798 43 H 2.442509 6.799894 11.062930 6.058434 6.586798 44 H 7.925259 5.990199 6.566778 4.655631 3.121579 45 H 4.421377 8.664804 12.603431 6.928563 7.922118 46 H 4.892392 7.452215 10.082017 3.978171 6.234239 47 H 6.760356 10.823905 14.448640 8.405945 9.670281 48 H 7.097906 9.901183 12.328101 6.218806 8.363339 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589588 10.927082 13.014428 0.000000 10 C 3.206158 2.955340 4.401933 10.344163 0.000000 11 C 2.479791 4.452508 5.824838 10.010166 1.553489 12 C 3.578287 2.420356 3.594053 10.432316 1.543457 13 C 4.636130 3.281047 4.147204 11.760336 1.526419 14 C 2.980707 5.377089 6.881294 10.012099 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505321 4.074054 4.245514 12.877041 2.557949 17 C 5.434139 3.598496 4.517681 12.113576 2.540576 18 C 1.375802 6.064807 7.816801 6.845029 4.389795 19 C 6.826850 4.960212 4.705549 14.159882 3.846171 20 C 6.768930 4.565595 4.953581 13.457481 3.829728 21 C 6.083355 2.197314 1.321087 12.483899 3.520763 22 C 2.309349 6.452563 7.902795 7.752271 4.739251 23 C 7.345167 5.140504 5.021254 14.397338 4.310282 24 C 2.448499 6.838589 8.750999 5.378753 5.505866 25 C 6.509560 1.320303 1.352110 12.077422 4.057654 26 C 3.734543 7.966534 9.785649 4.820136 6.773420 27 C 2.820550 6.749197 8.844278 4.820512 5.594599 28 C 4.865297 8.865951 10.773586 3.501916 7.877826 29 C 4.202004 7.785742 9.923052 3.501749 6.886179 30 C 5.056048 8.788501 10.840457 2.586257 7.930810 31 C 6.448516 9.941927 12.019488 1.159565 9.250591 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018012 2.715247 4.196058 9.464842 2.150607 34 H 3.977848 3.295395 3.911183 11.034106 2.194111 35 H 2.727891 5.317449 7.084584 9.207601 2.809716 36 H 4.013343 5.451995 6.765713 10.959738 2.750784 37 H 3.219165 6.383883 7.831067 10.051002 3.485418 38 H 3.790124 2.022814 4.123743 9.716775 1.926986 39 H 5.191697 3.547341 4.890980 11.394919 2.708208 40 H 7.568736 5.763578 5.187619 15.010927 4.704396 41 H 7.498578 5.172827 5.592578 13.845871 4.699421 42 H 6.386850 3.221634 2.148615 13.041083 3.915773 43 H 3.348707 7.281846 8.626944 7.722482 5.747006 44 H 7.239611 2.096557 2.144263 12.325281 4.891235 45 H 4.094910 8.304080 9.957323 5.620079 7.044857 46 H 2.438928 6.065656 8.218529 5.636988 4.838905 47 H 5.828511 9.780619 11.619441 3.483766 8.844221 48 H 4.828559 7.985384 10.187825 3.483556 7.229848 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876371 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483978 17 C 3.538417 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400715 5.861059 4.259191 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816288 20 C 4.712473 4.803965 2.431742 4.633044 6.126275 21 C 4.793236 2.523257 3.432137 5.994418 5.376861 22 C 3.901948 4.473669 6.137168 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544283 6.993923 5.289852 3.574054 25 C 5.581895 3.464024 3.998321 6.491615 6.157094 26 C 6.148101 6.641909 8.275840 6.581896 4.716049 27 C 5.193693 5.855544 7.017866 5.293052 4.109099 28 C 7.334744 7.787293 9.377829 7.640360 5.960096 29 C 6.552063 7.126061 8.283801 6.557408 5.490807 30 C 7.512328 8.003241 9.385714 7.633645 6.287952 31 C 8.884029 9.332762 10.683544 8.931514 7.696380 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015118 35 H 2.153200 4.161219 3.517204 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217846 2.427976 2.676910 3.756161 3.736623 39 H 3.718254 3.897206 2.125164 3.560894 4.885710 40 H 5.153939 5.039863 3.415770 5.640873 6.466006 41 H 5.587629 5.716928 3.413998 5.323684 6.974751 42 H 4.944644 2.859099 3.758264 6.230443 5.516783 43 H 4.933407 5.329754 7.130527 5.814569 3.485204 44 H 6.436097 4.443669 4.779951 7.212143 7.011176 45 H 6.334656 6.773624 8.533644 6.910552 4.843372 46 H 4.539810 5.299998 6.186318 4.506434 3.702073 47 H 8.272116 8.666211 10.353241 8.623418 6.853540 48 H 7.012048 7.590614 8.540727 6.864698 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743588 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410758 4.182209 6.836636 4.138272 4.804058 22 C 6.631723 7.218612 1.368576 7.985683 8.492369 23 C 2.357780 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715250 1.466499 9.231322 9.083544 25 C 4.525753 4.135580 7.347432 5.119586 4.766199 26 C 9.090094 9.062551 2.502870 10.451016 10.430050 27 C 8.091896 7.500335 2.474430 9.379247 8.864563 28 C 10.282361 10.051921 3.768526 11.633219 11.429334 29 C 9.407757 8.663031 3.750569 10.676554 10.014253 30 C 10.429472 9.877702 4.258803 11.740396 11.245483 31 C 11.772349 11.092335 5.685475 13.067222 12.447944 32 H 2.762486 3.830827 4.305384 3.980707 4.797051 33 H 4.117812 4.453457 3.631033 5.440121 5.704009 34 H 2.948164 4.200765 4.651195 4.234478 5.202719 35 H 4.557804 3.782430 4.045013 5.573035 4.940564 36 H 3.381292 2.936643 5.318384 4.156240 3.786664 37 H 4.560105 4.568726 4.300795 5.513606 5.517179 38 H 3.949309 2.842514 4.895521 4.994762 4.151076 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353261 4.695435 7.065890 4.017485 5.210512 43 H 7.544069 8.250245 2.210291 8.889712 9.512423 44 H 5.393289 4.648541 8.085358 5.858488 5.160743 45 H 9.206271 9.448606 2.733143 10.574182 10.794247 46 H 7.338360 6.552784 2.660254 8.577079 7.901340 47 H 11.206769 11.074432 4.640916 12.568373 12.452176 48 H 9.750369 8.750806 4.615148 10.960739 10.063767 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761437 8.801034 0.000000 24 C 7.896416 2.531834 9.738137 0.000000 25 C 2.087146 7.657189 5.202293 8.122615 0.000000 26 C 8.912039 3.017878 11.033327 1.399100 9.211197 27 C 8.141552 3.764935 9.692204 1.398722 8.032011 28 C 9.995376 4.397607 12.129749 2.417551 10.092096 29 C 9.312549 4.943825 10.918389 2.418300 9.024124 30 C 10.181146 5.202204 12.082118 2.792497 10.010509 31 C 11.436420 6.605427 13.347036 4.219189 11.123833 32 H 4.767350 4.221319 4.829451 5.677519 5.908325 33 H 3.238323 3.780971 6.088320 4.662069 3.880037 34 H 2.642337 4.406319 5.187477 5.937532 4.126717 35 H 6.316091 4.846450 5.701641 4.826101 6.494155 36 H 5.972462 5.788612 4.296701 6.344171 6.424792 37 H 6.863820 4.692751 5.909590 5.329494 7.510076 38 H 3.744418 5.590418 5.040342 5.599568 3.221467 39 H 4.668056 7.182954 3.362986 7.318944 4.213300 40 H 4.589980 8.502924 2.156410 9.959660 5.817701 41 H 5.635143 9.353993 2.137023 9.740793 5.274010 42 H 1.077115 6.822369 4.895887 8.238500 3.143558 43 H 7.510344 1.076282 9.768393 2.937898 8.441030 44 H 3.128021 8.504402 5.727344 8.732624 1.077061 45 H 9.000513 2.719315 11.276708 2.156614 9.517897 46 H 7.565279 4.027256 8.792149 2.139464 7.353793 47 H 10.826328 5.055483 13.115513 3.397027 10.980768 48 H 9.686363 5.882193 11.069613 3.398078 9.185584 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702876 5.016097 6.812678 6.247303 7.051882 34 H 6.926192 6.456211 8.163870 7.768213 8.539994 35 H 6.178244 4.575587 7.103730 5.757274 6.927353 36 H 7.654002 6.268845 8.694868 7.498351 8.630574 37 H 6.517124 5.458891 7.590493 6.699515 7.673551 38 H 6.893217 5.304908 7.759295 6.383275 7.540523 39 H 8.694843 6.926447 9.576411 7.997118 9.269968 40 H 11.122610 10.213023 12.353200 11.537626 12.547796 41 H 11.112818 9.388770 12.037315 10.458738 11.743651 42 H 9.189156 8.637645 10.351371 9.863726 10.662790 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824010 8.502576 10.603580 9.387020 10.406313 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370148 3.318766 0.000000 34 H 9.909986 2.561310 1.772637 0.000000 35 H 8.162802 3.051400 4.246008 4.686547 0.000000 36 H 9.899757 2.502486 4.719848 4.512907 1.770738 37 H 8.970876 2.478188 4.894801 4.821658 1.768292 38 H 8.713381 4.021779 2.544920 3.482242 3.454398 39 H 10.416470 4.278500 4.487971 4.651808 3.448748 40 H 13.901061 4.516154 6.118426 4.701618 6.456063 41 H 12.881624 5.766063 6.551629 6.204164 5.486913 42 H 11.964044 4.685921 3.630337 2.540555 6.708127 43 H 6.614329 5.154682 4.596256 5.166210 5.904582 44 H 11.432384 6.842597 4.767221 5.174695 7.102936 45 H 4.570285 6.834527 5.858965 6.894096 6.664580 46 H 4.584599 5.546139 4.578431 5.999218 3.685709 47 H 2.667720 8.937573 7.673767 8.976735 8.131242 48 H 2.667347 8.015246 6.766862 8.330731 5.952900 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061709 4.609048 2.381088 0.000000 40 H 4.977727 6.181753 5.966493 4.938706 0.000000 41 H 4.436613 6.201641 4.705819 2.493312 4.286128 42 H 6.206944 6.988941 4.556933 5.337542 4.233843 43 H 6.830306 5.665776 6.565502 8.234412 9.341152 44 H 7.102115 8.264600 3.738350 4.569095 6.585330 45 H 7.989549 6.769661 7.381947 9.192496 11.158731 46 H 5.410860 4.803140 4.449777 5.924777 9.460704 47 H 9.690133 8.521492 8.766987 10.624902 13.251727 48 H 7.718254 7.075701 6.508781 7.981348 11.877502 41 42 43 44 45 41 H 0.000000 42 H 6.127819 0.000000 43 H 10.392871 7.468865 0.000000 44 H 5.468292 4.156282 9.291922 0.000000 45 H 11.550384 9.158356 2.244352 10.207819 0.000000 46 H 8.378447 8.120561 4.776502 7.796994 4.282069 47 H 13.082080 11.137497 4.688855 11.499834 2.448299 48 H 10.402243 10.322562 6.323705 9.440469 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063028736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664866682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2387. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.73D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000608 -0.000003105 -0.000002017 2 9 0.000000403 -0.000003354 -0.000000770 3 9 0.000000084 0.000000008 -0.000000545 4 8 -0.000000256 0.000001428 0.000000600 5 7 -0.000000545 -0.000001694 0.000002933 6 7 0.000000249 0.000000207 -0.000001405 7 7 -0.000001025 -0.000000309 0.000003900 8 7 -0.000000889 -0.000002157 0.000005006 9 7 -0.000000455 0.000004821 0.000000397 10 6 0.000000012 -0.000000316 0.000000082 11 6 0.000000481 -0.000000655 -0.000001878 12 6 -0.000000100 -0.000001805 0.000001413 13 6 0.000000074 -0.000000206 -0.000000136 14 6 0.000000587 0.000001026 -0.000003067 15 6 0.000000490 -0.000001148 -0.000001736 16 6 0.000000293 -0.000001693 -0.000000600 17 6 -0.000000145 0.000001395 0.000000148 18 6 0.000000340 -0.000000607 -0.000001309 19 6 0.000000155 -0.000001711 -0.000000740 20 6 -0.000000080 0.000001498 0.000000028 21 6 -0.000000557 -0.000002991 0.000003726 22 6 0.000000539 -0.000002612 -0.000001655 23 6 0.000000154 -0.000000055 -0.000000355 24 6 0.000000173 0.000000507 -0.000000994 25 6 -0.000001009 -0.000000418 0.000005204 26 6 0.000000256 -0.000000198 -0.000001062 27 6 -0.000000046 0.000002339 -0.000000546 28 6 0.000000059 0.000000906 -0.000000740 29 6 -0.000000125 0.000003472 -0.000000213 30 6 -0.000000140 0.000002740 -0.000000218 31 6 -0.000000219 0.000003891 0.000000040 32 1 0.000000625 -0.000001818 -0.000002352 33 1 -0.000000247 -0.000001633 0.000001648 34 1 0.000000033 -0.000003169 0.000000784 35 1 0.000000404 0.000002204 -0.000002587 36 1 0.000000596 0.000001326 -0.000003193 37 1 0.000000915 0.000000722 -0.000004430 38 1 -0.000000495 0.000001435 0.000001880 39 1 -0.000000268 0.000002599 0.000000471 40 1 0.000000437 -0.000002916 -0.000000997 41 1 -0.000000242 0.000002757 0.000000251 42 1 -0.000000416 -0.000004222 0.000003068 43 1 0.000000600 -0.000003429 -0.000001699 44 1 -0.000001391 0.000000451 0.000006199 45 1 0.000000390 -0.000001630 -0.000001337 46 1 -0.000000098 0.000002880 -0.000000557 47 1 0.000000138 0.000000349 -0.000000729 48 1 -0.000000345 0.000004888 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000033 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -1.05D-11 DEPred=-2.23D-11 R= 4.69D-01 Trust test= 4.69D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.49198892D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02674 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97095 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16933 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04741 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96123 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00005 0.00005 -3.07001 D90 0.07123 0.00000 0.00000 0.00005 0.00005 0.07128 D91 0.07352 0.00000 0.00000 0.00005 0.00005 0.07358 D92 -3.06837 0.00000 0.00000 0.00005 0.00005 -3.06831 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.376320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564436 2.599782 2 9 0 -3.557543 -0.955187 1.729971 3 9 0 -6.923254 -0.957184 -1.512641 4 8 0 -0.782795 0.323007 -1.210289 5 7 0 -2.190471 1.985943 0.815529 6 7 0 1.565187 -1.041342 0.233711 7 7 0 -1.982637 2.729245 -0.292334 8 7 0 -3.806285 3.454643 0.810986 9 7 0 8.666995 0.761056 -1.745553 10 6 0 -1.503976 -0.181574 -0.113331 11 6 0 -0.863020 -1.542985 0.272755 12 6 0 -1.380915 0.814007 1.059671 13 6 0 -2.968597 -0.394087 -0.487067 14 6 0 -0.774505 -2.470722 -0.935630 15 6 0 0.493435 -1.360967 0.887051 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407207 -0.213353 -1.795957 18 6 0 2.658348 -0.932584 1.061963 19 6 0 -5.260548 -0.969032 0.133876 20 6 0 -4.733949 -0.399458 -2.159452 21 6 0 -3.286268 2.421634 1.449536 22 6 0 2.399022 -1.179766 2.382816 23 6 0 -5.637144 -0.774505 -1.182856 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976677 3.597026 -0.247163 26 6 0 5.120966 -0.528745 1.253747 27 6 0 4.036972 -0.265412 -0.881507 28 6 0 6.333026 -0.185325 0.687627 29 6 0 5.244334 0.078630 -1.459324 30 6 0 6.401068 0.120854 -0.675769 31 6 0 7.651081 0.474208 -1.265733 32 1 0 -1.516355 -1.984670 1.025803 33 1 0 -0.338584 1.115785 1.145171 34 1 0 -1.705197 0.377046 1.998914 35 1 0 -0.101486 -2.047696 -1.677014 36 1 0 -1.756172 -2.607094 -1.386149 37 1 0 -0.393836 -3.444394 -0.632685 38 1 0 -1.026780 1.259130 -1.300737 39 1 0 -2.679452 0.074508 -2.539659 40 1 0 -5.971760 -1.258703 0.891677 41 1 0 -5.066919 -0.258379 -3.176678 42 1 0 -3.653704 1.967998 2.354732 43 1 0 3.073734 -1.158491 3.221085 44 1 0 -3.098681 4.356354 -1.001216 45 1 0 5.086048 -0.768904 2.306771 46 1 0 3.137215 -0.299659 -1.477139 47 1 0 7.227849 -0.154860 1.291976 48 1 0 5.298182 0.315281 -2.512067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518679 4.240064 6.279773 0.000000 5 N 4.941232 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075647 4.858800 7 N 5.852295 4.488328 6.283996 2.841169 1.350205 8 N 7.008616 4.511430 5.880388 4.799395 2.183564 9 N 9.328493 12.824356 15.686379 9.475069 11.222481 10 C 3.786671 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543404 2.883931 6.361716 2.398239 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822548 14 C 3.954059 4.140964 6.358526 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290720 16 C 5.210164 1.351983 3.580555 3.719849 3.282634 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921506 4.310580 5.664767 19 C 6.520915 2.334081 2.340032 4.850404 4.315310 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785907 3.399287 5.780880 4.212633 1.338865 22 C 1.710317 5.996442 10.105887 5.029183 5.791507 23 C 7.462300 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626053 11.066764 5.110333 6.666035 25 C 6.972043 4.996910 6.157738 4.057084 2.083992 26 C 4.692397 8.702021 12.365262 6.453786 7.744211 27 C 4.963131 8.060538 11.000156 4.866671 6.835904 28 C 6.063433 9.975096 13.459789 7.382099 8.796634 29 C 6.277311 9.418780 12.211714 6.037219 8.005569 30 C 6.748423 10.301427 13.394032 7.206557 8.917235 31 C 8.171208 11.689768 14.646539 8.435413 10.172175 32 H 2.788452 2.392100 6.060857 3.295996 4.032917 33 H 3.236872 3.872030 7.397232 2.524681 2.072517 34 H 3.184688 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974480 6.910336 2.510427 5.181397 36 H 4.820705 3.960296 5.425582 3.092553 5.111947 37 H 3.909466 4.667692 7.042289 3.831217 5.900321 38 H 5.131455 4.526936 6.302805 0.971615 2.522106 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938942 2.573578 2.603267 5.817682 4.983139 41 H 8.298888 5.180633 2.589078 4.749570 5.408203 42 H 5.648165 2.990749 5.848352 4.863897 2.123798 43 H 2.442510 6.799896 11.062931 6.058442 6.586806 44 H 7.925274 5.990192 6.566780 4.655634 3.121579 45 H 4.421379 8.664818 12.603440 6.928585 7.922166 46 H 4.892388 7.452185 10.081996 3.978115 6.234143 47 H 6.760358 10.823911 14.448644 8.405956 9.670305 48 H 7.097904 9.901154 12.328079 6.218759 8.363250 6 7 8 9 10 6 N 0.000000 7 N 5.203951 0.000000 8 N 7.028502 2.251491 0.000000 9 N 7.589586 10.927043 13.014377 0.000000 10 C 3.206151 2.955338 4.401938 10.344146 0.000000 11 C 2.479790 4.452506 5.824842 10.010163 1.553489 12 C 3.578274 2.420356 3.594054 10.432286 1.543457 13 C 4.636126 3.281042 4.147214 11.760321 1.526419 14 C 2.980712 5.377087 6.881301 10.012107 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505317 4.074045 4.245519 12.877027 2.557949 17 C 5.434135 3.598495 4.517700 12.113562 2.540576 18 C 1.375802 6.064804 7.816791 6.845028 4.389792 19 C 6.826848 4.960203 4.705557 14.159870 3.846171 20 C 6.768927 4.565593 4.953601 13.457467 3.829727 21 C 6.083341 2.197314 1.321087 12.483854 3.520768 22 C 2.309349 6.452575 7.902798 7.752271 4.739255 23 C 7.345164 5.140497 5.021269 14.397325 4.310281 24 C 2.448498 6.838576 8.750979 5.378753 5.505859 25 C 6.509549 1.320303 1.352110 12.077375 4.057656 26 C 3.734541 7.966557 9.785664 4.820136 6.773426 27 C 2.820550 6.749132 8.844208 4.820512 5.594571 28 C 4.865295 8.865962 10.773588 3.501916 7.877827 29 C 4.202003 7.785675 9.922977 3.501749 6.886152 30 C 5.056046 8.788471 10.840417 2.586257 7.930796 31 C 6.448514 9.941892 12.019442 1.159565 9.250576 32 H 3.318610 4.916899 5.905595 10.905047 2.132823 33 H 3.017996 2.715250 4.196056 9.464808 2.150606 34 H 3.977836 3.295395 3.911182 11.034078 2.194111 35 H 2.727897 5.317446 7.084590 9.207609 2.809714 36 H 4.013347 5.451994 6.765725 10.959746 2.750785 37 H 3.219173 6.383882 7.831073 10.051017 3.485418 38 H 3.790118 2.022813 4.123748 9.716750 1.926986 39 H 5.191692 3.547344 4.891001 11.394903 2.708207 40 H 7.568734 5.763568 5.187622 15.010915 4.704396 41 H 7.498575 5.172827 5.592602 13.845858 4.699421 42 H 6.386836 3.221634 2.148615 13.041038 3.915779 43 H 3.348707 7.281860 8.626948 7.722482 5.747010 44 H 7.239602 2.096557 2.144263 12.325232 4.891238 45 H 4.094906 8.304137 9.957374 5.620080 7.044875 46 H 2.438929 6.065550 8.218423 5.636988 4.838860 47 H 5.828509 9.780652 11.619465 3.483766 8.844229 48 H 4.828559 7.985284 10.187718 3.483556 7.229811 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376859 22 C 3.901949 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544269 6.993918 5.289855 3.574053 25 C 5.581897 3.464025 3.998325 6.491619 6.157094 26 C 6.148099 6.641920 8.275845 6.581886 4.716047 27 C 5.193692 5.855494 7.017844 5.293073 4.109098 28 C 7.334742 7.787295 9.377829 7.640353 5.960094 29 C 6.552061 7.126011 8.283778 6.557428 5.490806 30 C 7.512326 8.003216 9.385702 7.633652 6.287951 31 C 8.884027 9.332734 10.683531 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587626 5.716931 3.413998 5.323681 6.974750 42 H 4.944648 2.859099 3.758276 6.230450 5.516779 43 H 4.933408 5.329761 7.130530 5.814565 3.485205 44 H 6.436100 4.443670 4.779953 7.212146 7.011177 45 H 6.334653 6.773660 8.533658 6.910530 4.843370 46 H 4.539809 5.299920 6.186283 4.506473 3.702072 47 H 8.272114 8.666227 10.353248 8.623405 6.853539 48 H 7.012047 7.590546 8.540695 6.864728 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410764 4.182225 6.836625 4.138280 4.804075 22 C 6.631725 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083539 25 C 4.525751 4.135590 7.347427 5.119585 4.766209 26 C 9.090098 9.062555 2.502870 10.451019 10.430053 27 C 8.091877 7.500315 2.474429 9.379230 8.864546 28 C 10.282361 10.051921 3.768525 11.633219 11.429333 29 C 9.407737 8.663010 3.750569 10.676536 10.014234 30 C 10.429462 9.877691 4.258802 11.740386 11.245473 31 C 11.772337 11.092322 5.685474 13.067211 12.447932 32 H 2.762487 3.830824 4.305384 3.980708 4.797047 33 H 4.117811 4.453458 3.631025 5.440120 5.704010 34 H 2.948164 4.200767 4.651187 4.234478 5.202721 35 H 4.557806 3.782426 4.045016 5.573038 4.940562 36 H 3.381298 2.936640 5.318385 4.156245 3.786663 37 H 4.560110 4.568724 4.300796 5.513612 5.517177 38 H 3.949305 2.842513 4.895522 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353271 4.695452 7.065878 4.017499 5.210532 43 H 7.544071 8.250247 2.210291 8.889713 9.512425 44 H 5.393285 4.648550 8.085355 5.858485 5.160752 45 H 9.206284 9.448618 2.733142 10.574193 10.794257 46 H 7.338330 6.552751 2.660253 8.577054 7.901312 47 H 11.206775 11.074438 4.640916 12.568378 12.452181 48 H 9.750341 8.750775 4.615147 10.960714 10.063740 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761450 8.801035 0.000000 24 C 7.896396 2.531834 9.738133 0.000000 25 C 2.087147 7.657197 5.202297 8.122599 0.000000 26 C 8.912051 3.017881 11.033330 1.399100 9.211218 27 C 8.141487 3.764934 9.692188 1.398722 8.031942 28 C 9.995376 4.397609 12.129749 2.417550 10.092105 29 C 9.312481 4.943824 10.918371 2.418300 9.024049 30 C 10.181109 5.202204 12.082109 2.792497 10.010473 31 C 11.436378 6.605427 13.347025 4.219188 11.123791 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780979 6.088320 4.662052 3.880037 34 H 2.642336 4.406320 5.187478 5.937518 4.126717 35 H 6.316095 4.846448 5.701641 4.826106 6.494158 36 H 5.972471 5.788609 4.296703 6.344174 6.424799 37 H 6.863825 4.692743 5.909592 5.329500 7.510080 38 H 3.744422 5.590429 5.040339 5.599561 3.221471 39 H 4.668073 7.182956 3.362987 7.318939 4.213315 40 H 4.589984 8.502924 2.156410 9.959656 5.817696 41 H 5.635161 9.353994 2.137022 9.740789 5.274024 42 H 1.077115 6.822367 4.895905 8.238478 3.143558 43 H 7.510346 1.076282 9.768395 2.937898 8.441040 44 H 3.128021 8.504412 5.727346 8.732609 1.077061 45 H 9.000558 2.719319 11.276718 2.156613 9.517954 46 H 7.565182 4.027253 8.792124 2.139464 7.353684 47 H 10.826347 5.055486 13.115518 3.397027 10.980799 48 H 9.686269 5.882191 11.069589 3.398077 9.185474 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702890 5.016036 6.812681 6.247244 7.051853 34 H 6.926200 6.456166 8.163870 7.768169 8.539971 35 H 6.178235 4.575610 7.103725 5.757295 6.927360 36 H 7.653994 6.268864 8.694863 7.498370 8.630580 37 H 6.517107 5.458928 7.590483 6.699551 7.673563 38 H 6.893234 5.304863 7.759304 6.383228 7.540504 39 H 8.694847 6.926425 9.576411 7.997095 9.269956 40 H 11.122613 10.213008 12.353200 11.537609 12.547786 41 H 11.112820 9.388754 12.037315 10.458720 11.743641 42 H 9.189163 8.637584 10.351368 9.863661 10.662754 43 H 2.908291 4.307746 4.241279 5.305487 5.281415 44 H 9.824034 8.502505 10.603591 9.386942 10.406278 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370116 3.318767 0.000000 34 H 9.909960 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478190 4.894799 4.821658 1.768292 38 H 8.713358 4.021779 2.544922 3.482243 3.454396 39 H 10.416456 4.278496 4.487972 4.651811 3.448741 40 H 13.901050 4.516155 6.118425 4.701617 6.456067 41 H 12.881612 5.766058 6.551630 6.204167 5.486909 42 H 11.964002 4.685925 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596266 5.166213 5.904581 44 H 11.432341 6.842598 4.767221 5.174695 7.102938 45 H 4.570286 6.834522 5.859010 6.894127 6.664560 46 H 4.584599 5.546142 4.578337 5.999152 3.685752 47 H 2.667720 8.937570 7.673787 8.976748 8.131229 48 H 2.667347 8.015249 6.766782 8.330672 5.952932 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061702 4.609041 2.381088 0.000000 40 H 4.977734 6.181761 5.966488 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206955 6.988948 4.556937 5.337560 4.233853 43 H 6.830303 5.665768 6.565514 8.234415 9.341153 44 H 7.102121 8.264604 3.738353 4.569110 6.585324 45 H 7.989529 6.769621 7.381985 9.192508 11.158741 46 H 5.410894 4.803205 4.449696 5.924741 9.460681 47 H 9.690121 8.521469 8.767008 10.624907 13.251732 48 H 7.718282 7.075755 6.508712 7.981314 11.877479 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392872 7.468863 0.000000 44 H 5.468305 4.156283 9.291934 0.000000 45 H 11.550393 9.158394 2.244361 10.207881 0.000000 46 H 8.378422 8.120473 4.776497 7.796881 4.282069 47 H 13.082084 11.137512 4.688860 11.499870 2.448300 48 H 10.402218 10.322474 6.323702 9.440353 4.943850 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067688457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669526464 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2913. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 809 239. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 -0.000003370 -0.000001972 2 9 0.000000391 -0.000003319 -0.000000925 3 9 0.000000119 0.000000008 -0.000000522 4 8 -0.000000191 0.000001317 0.000000656 5 7 -0.000000709 -0.000001745 0.000003192 6 7 0.000000265 0.000000057 -0.000001379 7 7 -0.000000584 -0.000000081 0.000003880 8 7 -0.000000958 -0.000002399 0.000005258 9 7 -0.000000271 0.000004844 0.000000308 10 6 0.000000007 -0.000000277 -0.000000018 11 6 0.000000408 -0.000000635 -0.000001858 12 6 -0.000000186 -0.000001879 0.000001283 13 6 -0.000000027 -0.000000239 -0.000000059 14 6 0.000000619 0.000001029 -0.000003116 15 6 0.000000526 -0.000000926 -0.000001764 16 6 0.000000189 -0.000001760 -0.000000509 17 6 -0.000000085 0.000001416 0.000000167 18 6 0.000000230 -0.000000692 -0.000001473 19 6 0.000000412 -0.000001699 -0.000000626 20 6 -0.000000127 0.000001516 -0.000000018 21 6 -0.000000656 -0.000002750 0.000003566 22 6 0.000000503 -0.000002401 -0.000001565 23 6 0.000000015 -0.000000080 -0.000000380 24 6 0.000000238 0.000000513 -0.000001024 25 6 -0.000001204 -0.000000531 0.000005132 26 6 0.000000254 -0.000000180 -0.000000952 27 6 0.000000045 0.000002341 -0.000000691 28 6 0.000000147 0.000000980 -0.000000843 29 6 -0.000000038 0.000003424 -0.000000122 30 6 0.000000013 0.000002799 -0.000000469 31 6 -0.000000771 0.000003770 0.000000325 32 1 0.000000640 -0.000001805 -0.000002391 33 1 -0.000000231 -0.000001619 0.000001649 34 1 0.000000050 -0.000003142 0.000000764 35 1 0.000000407 0.000002186 -0.000002569 36 1 0.000000610 0.000001339 -0.000003174 37 1 0.000000904 0.000000730 -0.000004417 38 1 -0.000000522 0.000001448 0.000001917 39 1 -0.000000275 0.000002615 0.000000458 40 1 0.000000404 -0.000002925 -0.000001031 41 1 -0.000000241 0.000002771 0.000000216 42 1 -0.000000318 -0.000004144 0.000002981 43 1 0.000000609 -0.000003401 -0.000001658 44 1 -0.000001362 0.000000430 0.000006207 45 1 0.000000395 -0.000001577 -0.000001336 46 1 -0.000000057 0.000002837 -0.000000526 47 1 0.000000108 0.000000383 -0.000000691 48 1 -0.000000364 0.000004823 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006207 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000065 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 2.59D-11 DEPred=-1.38D-11 R=-1.88D+00 Trust test=-1.88D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-8.20158393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32142 0.67858 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002522 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 0.00000 -0.00000 2.65775 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 -0.00000 0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 0.00000 2.62681 R25 2.63089 0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 0.00000 2.62326 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 0.00000 -0.00000 1.79042 A8 1.79168 0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 -0.00000 1.98686 A37 2.11709 0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15971 0.00000 -0.00000 0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 0.00000 -0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 0.00000 -0.00000 0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 0.00000 -0.00000 2.13278 A63 2.12405 0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 0.00000 -0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 0.00000 -0.00000 0.00000 -0.00000 2.10056 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 -0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00001 0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 -0.00000 3.13147 D13 1.97097 -0.00000 -0.00001 0.00000 -0.00001 1.97096 D14 -2.23646 0.00000 -0.00001 0.00000 -0.00001 -2.23646 D15 -0.16931 -0.00000 -0.00001 0.00000 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 -0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00001 -0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00001 -0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 -0.00000 1.21776 D36 1.16959 0.00000 -0.00000 0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 0.00000 -0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 -0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 -0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 -0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D59 1.04740 0.00000 0.00000 -0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 -0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 -0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 -0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 -0.00001 0.00000 -0.00001 1.84482 D64 -1.29073 -0.00000 -0.00001 0.00000 -0.00001 -1.29074 D65 -2.27492 -0.00000 -0.00001 0.00000 -0.00001 -2.27493 D66 0.87271 -0.00000 -0.00001 0.00000 -0.00001 0.87270 D67 -0.18638 -0.00000 -0.00001 0.00000 -0.00001 -0.18638 D68 2.96125 -0.00000 -0.00001 0.00000 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00756 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 -0.00003 -0.00000 -0.00003 -3.07005 D90 0.07128 -0.00000 -0.00003 -0.00000 -0.00003 0.07125 D91 0.07358 -0.00000 -0.00004 -0.00000 -0.00004 0.07354 D92 -3.06831 -0.00000 -0.00004 -0.00000 -0.00004 -3.06835 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.050752D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564429 2.599777 2 9 0 -3.557543 -0.955201 1.729967 3 9 0 -6.923254 -0.957184 -1.512645 4 8 0 -0.782797 0.323019 -1.210284 5 7 0 -2.190479 1.985942 0.815542 6 7 0 1.565190 -1.041341 0.233706 7 7 0 -1.982643 2.729251 -0.292316 8 7 0 -3.806299 3.454633 0.811001 9 7 0 8.667008 0.761030 -1.745554 10 6 0 -1.503978 -0.181569 -0.113330 11 6 0 -0.863018 -1.542980 0.272749 12 6 0 -1.380920 0.814006 1.059678 13 6 0 -2.968598 -0.394083 -0.487067 14 6 0 -0.774501 -2.470711 -0.935642 15 6 0 0.493437 -1.360963 0.887045 16 6 0 -3.929607 -0.773107 0.443006 17 6 0 -3.407209 -0.213340 -1.795955 18 6 0 2.658350 -0.932580 1.061959 19 6 0 -5.260547 -0.969040 0.133872 20 6 0 -4.733951 -0.399446 -2.159452 21 6 0 -3.286280 2.421623 1.449546 22 6 0 2.399022 -1.179757 2.382812 23 6 0 -5.637144 -0.774503 -1.182859 24 6 0 3.955752 -0.572924 0.480570 25 6 0 -2.976688 3.597027 -0.247144 26 6 0 5.120961 -0.528704 1.253754 27 6 0 4.036986 -0.265459 -0.881520 28 6 0 6.333023 -0.185290 0.687635 29 6 0 5.244351 0.078576 -1.459337 30 6 0 6.401076 0.120840 -0.675771 31 6 0 7.651091 0.474188 -1.265735 32 1 0 -1.516352 -1.984671 1.025794 33 1 0 -0.338590 1.115786 1.145181 34 1 0 -1.705202 0.377038 1.998918 35 1 0 -0.101484 -2.047680 -1.677023 36 1 0 -1.756168 -2.607082 -1.386161 37 1 0 -0.393831 -3.444384 -0.632701 38 1 0 -1.026783 1.259143 -1.300726 39 1 0 -2.679455 0.074528 -2.539656 40 1 0 -5.971758 -1.258719 0.891670 41 1 0 -5.066921 -0.258360 -3.176677 42 1 0 -3.653717 1.967980 2.354739 43 1 0 3.073733 -1.158483 3.221081 44 1 0 -3.098693 4.356358 -1.001193 45 1 0 5.086034 -0.768823 2.306787 46 1 0 3.137236 -0.299736 -1.477161 47 1 0 7.227839 -0.154793 1.291992 48 1 0 5.298207 0.315190 -2.512088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433318 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518674 4.240064 6.279773 0.000000 5 N 4.941224 3.369771 6.040000 2.975038 0.000000 6 N 2.557699 5.337471 8.666631 3.075650 4.858808 7 N 5.852285 4.488332 6.283999 2.841170 1.350205 8 N 7.008608 4.511432 5.880380 4.799393 2.183564 9 N 9.328493 12.824364 15.686387 9.475081 11.222505 10 C 3.786666 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543396 2.883933 6.361716 2.398238 1.445137 13 C 4.970093 2.361557 4.124099 2.411432 2.822548 14 C 3.954063 4.140961 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210161 1.351983 3.580555 3.719849 3.282636 17 C 6.197010 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251725 9.921507 4.310581 5.664771 19 C 6.520912 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583658 21 C 5.785899 3.399288 5.780873 4.212631 1.338865 22 C 1.710317 5.996440 10.105886 5.029179 5.791502 23 C 7.462298 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626056 11.066767 5.110338 6.666045 25 C 6.972034 4.996913 6.157736 4.057083 2.083992 26 C 4.692396 8.702017 12.365260 6.453780 7.744199 27 C 4.963132 8.060551 11.000166 4.866693 6.835945 28 C 6.063433 9.975094 13.459789 7.382098 8.796629 29 C 6.277312 9.418794 12.211725 6.037242 8.005611 30 C 6.748423 10.301433 13.394038 7.206567 8.917255 31 C 8.171208 11.689776 14.646546 8.435425 10.172198 32 H 2.788453 2.392097 6.060857 3.295995 4.032917 33 H 3.236862 3.872031 7.397232 2.524681 2.072516 34 H 3.184681 2.297469 6.429564 3.339570 2.055345 35 H 4.386796 4.974478 6.910336 2.510428 5.181398 36 H 4.820708 3.960292 5.425581 3.092552 5.111946 37 H 3.909473 4.667687 7.042288 3.831217 5.900321 38 H 5.131448 4.526938 6.302807 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329439 3.892294 40 H 6.938940 2.573578 2.603267 5.817683 4.983141 41 H 8.298887 5.180634 2.589078 4.749571 5.408200 42 H 5.648159 2.990749 5.848343 4.863895 2.123798 43 H 2.442509 6.799894 11.062930 6.058438 6.586801 44 H 7.925264 5.990196 6.566779 4.655633 3.121579 45 H 4.421377 8.664807 12.603433 6.928570 7.922132 46 H 4.892391 7.452205 10.082011 3.978154 6.234208 47 H 6.760357 10.823906 14.448642 8.405949 9.670287 48 H 7.097906 9.901173 12.328095 6.218791 8.363310 6 7 8 9 10 6 N 0.000000 7 N 5.203958 0.000000 8 N 7.028509 2.251491 0.000000 9 N 7.589587 10.927069 13.014410 0.000000 10 C 3.206155 2.955339 4.401936 10.344157 0.000000 11 C 2.479790 4.452507 5.824840 10.010165 1.553489 12 C 3.578282 2.420356 3.594054 10.432304 1.543457 13 C 4.636129 3.281044 4.147209 11.760331 1.526419 14 C 2.980709 5.377088 6.881298 10.012102 2.539390 15 C 1.295247 4.924603 6.456274 8.845377 2.526141 16 C 5.505319 4.074049 4.245517 12.877036 2.557949 17 C 5.434138 3.598495 4.517690 12.113572 2.540576 18 C 1.375802 6.064806 7.816796 6.845028 4.389794 19 C 6.826849 4.960207 4.705553 14.159878 3.846171 20 C 6.768929 4.565593 4.953591 13.457477 3.829727 21 C 6.083349 2.197314 1.321087 12.483882 3.520765 22 C 2.309349 6.452568 7.902795 7.752271 4.739252 23 C 7.345166 5.140500 5.021262 14.397334 4.310281 24 C 2.448499 6.838585 8.750991 5.378753 5.505863 25 C 6.509556 1.320303 1.352110 12.077407 4.057655 26 C 3.734542 7.966542 9.785652 4.820136 6.773421 27 C 2.820550 6.749176 8.844255 4.820511 5.594590 28 C 4.865296 8.865954 10.773584 3.501916 7.877826 29 C 4.202003 7.785721 9.923027 3.501749 6.886171 30 C 5.056047 8.788492 10.840442 2.586257 7.930805 31 C 6.448515 9.941916 12.019471 1.159565 9.250586 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018006 2.715249 4.196057 9.464829 2.150606 34 H 3.977843 3.295395 3.911182 11.034095 2.194111 35 H 2.727894 5.317447 7.084587 9.207605 2.809715 36 H 4.013344 5.451994 6.765719 10.959742 2.750785 37 H 3.219168 6.383883 7.831070 10.051007 3.485418 38 H 3.790123 2.022814 4.123746 9.716767 1.926986 39 H 5.191696 3.547342 4.890991 11.394915 2.708208 40 H 7.568735 5.763573 5.187621 15.010923 4.704396 41 H 7.498577 5.172826 5.592590 13.845868 4.699421 42 H 6.386844 3.221634 2.148615 13.041065 3.915776 43 H 3.348707 7.281852 8.626944 7.722481 5.747007 44 H 7.239608 2.096557 2.144263 12.325265 4.891237 45 H 4.094909 8.304098 9.957337 5.620079 7.044863 46 H 2.438928 6.065623 8.218495 5.636988 4.838891 47 H 5.828511 9.780630 11.619446 3.483766 8.844223 48 H 4.828559 7.985352 10.187790 3.483556 7.229836 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400712 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712472 4.803966 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432141 5.994421 5.376860 22 C 3.901948 4.473671 6.137168 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919832 5.544277 6.993921 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641911 8.275841 6.581894 4.716048 27 C 5.193693 5.855527 7.017859 5.293060 4.109099 28 C 7.334744 7.787292 9.377829 7.640358 5.960095 29 C 6.552063 7.126044 8.283794 6.557416 5.490807 30 C 7.512327 8.003232 9.385710 7.633648 6.287952 31 C 8.884029 9.332751 10.683540 8.931517 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153940 5.039863 3.415770 5.640875 6.466005 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944646 2.859099 3.758270 6.230447 5.516781 43 H 4.933407 5.329756 7.130528 5.814567 3.485204 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334655 6.773634 8.533648 6.910546 4.843371 46 H 4.539810 5.299972 6.186307 4.506447 3.702073 47 H 8.272116 8.666214 10.353243 8.623415 6.853539 48 H 7.012048 7.590591 8.540717 6.864708 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410761 4.182217 6.836631 4.138276 4.804067 22 C 6.631723 7.218613 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715249 1.466499 9.231321 9.083543 25 C 4.525752 4.135585 7.347431 5.119586 4.766204 26 C 9.090095 9.062553 2.502870 10.451016 10.430051 27 C 8.091890 7.500330 2.474429 9.379242 8.864559 28 C 10.282361 10.051921 3.768526 11.633219 11.429334 29 C 9.407750 8.663025 3.750569 10.676549 10.014248 30 C 10.429469 9.877699 4.258803 11.740393 11.245481 31 C 11.772345 11.092332 5.685475 13.067219 12.447941 32 H 2.762486 3.830825 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631030 5.440120 5.704010 34 H 2.948164 4.200766 4.651191 4.234478 5.202720 35 H 4.557805 3.782428 4.045015 5.573037 4.940563 36 H 3.381295 2.936642 5.318385 4.156242 3.786664 37 H 4.560107 4.568725 4.300795 5.513609 5.517178 38 H 3.949307 2.842514 4.895522 4.994760 4.151074 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353267 4.695444 7.065884 4.017492 5.210522 43 H 7.544069 8.250246 2.210291 8.889711 9.512423 44 H 5.393287 4.648546 8.085357 5.858486 5.160747 45 H 9.206274 9.448610 2.733142 10.574185 10.794250 46 H 7.338351 6.552774 2.660254 8.577071 7.901332 47 H 11.206770 11.074434 4.640916 12.568374 12.452178 48 H 9.750360 8.750798 4.615148 10.960732 10.063759 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761444 8.801034 0.000000 24 C 7.896408 2.531834 9.738136 0.000000 25 C 2.087146 7.657192 5.202295 8.122609 0.000000 26 C 8.912040 3.017879 11.033328 1.399100 9.211203 27 C 8.141530 3.764935 9.692199 1.398722 8.031989 28 C 9.995373 4.397608 12.129749 2.417551 10.092098 29 C 9.312525 4.943825 10.918384 2.418300 9.024100 30 C 10.181131 5.202204 12.082116 2.792497 10.010497 31 C 11.436404 6.605427 13.347033 4.219188 11.123819 32 H 4.767352 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780974 6.088320 4.662062 3.880037 34 H 2.642336 4.406318 5.187478 5.937526 4.126717 35 H 6.316093 4.846450 5.701641 4.826104 6.494157 36 H 5.972466 5.788611 4.296702 6.344172 6.424796 37 H 6.863822 4.692748 5.909591 5.329497 7.510078 38 H 3.744420 5.590423 5.040341 5.599567 3.221469 39 H 4.668064 7.182955 3.362987 7.318943 4.213307 40 H 4.589983 8.502923 2.156410 9.959658 5.817699 41 H 5.635152 9.353993 2.137023 9.740793 5.274016 42 H 1.077115 6.822366 4.895896 8.238491 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441034 44 H 3.128021 8.504407 5.727345 8.732619 1.077061 45 H 9.000525 2.719317 11.276711 2.156614 9.517914 46 H 7.565247 4.027255 8.792142 2.139464 7.353759 47 H 10.826331 5.055484 13.115515 3.397027 10.980777 48 H 9.686332 5.882192 11.069607 3.398077 9.185549 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060075 7.492660 8.367447 33 H 5.702879 5.016076 6.812677 6.247283 7.051871 34 H 6.926192 6.456195 8.163868 7.768197 8.539985 35 H 6.178242 4.575595 7.103730 5.757282 6.927357 36 H 7.654000 6.268852 8.694867 7.498359 8.630577 37 H 6.517119 5.458903 7.590490 6.699527 7.673555 38 H 6.893223 5.304894 7.759299 6.383261 7.540517 39 H 8.694845 6.926441 9.576412 7.997112 9.269965 40 H 11.122610 10.213018 12.353199 11.537621 12.547792 41 H 11.112819 9.388766 12.037316 10.458734 11.743649 42 H 9.189155 8.637623 10.351366 9.863703 10.662775 43 H 2.908288 4.307748 4.241277 5.305489 5.281415 44 H 9.824018 8.502554 10.603583 9.386996 10.406302 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370135 3.318767 0.000000 34 H 9.909975 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246007 4.686546 0.000000 36 H 9.899761 2.502486 4.719849 4.512907 1.770738 37 H 8.970881 2.478189 4.894800 4.821658 1.768292 38 H 8.713374 4.021779 2.544921 3.482242 3.454397 39 H 10.416467 4.278498 4.487971 4.651810 3.448744 40 H 13.901057 4.516154 6.118426 4.701617 6.456065 41 H 12.881621 5.766060 6.551629 6.204165 5.486911 42 H 11.964027 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596260 5.166210 5.904582 44 H 11.432370 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834525 5.858978 6.894104 6.664575 46 H 4.584599 5.546140 4.578400 5.999196 3.685724 47 H 2.667719 8.937572 7.673772 8.976737 8.131239 48 H 2.667347 8.015247 6.766834 8.330710 5.952912 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061706 4.609045 2.381088 0.000000 40 H 4.977730 6.181757 5.966491 4.938706 0.000000 41 H 4.436612 6.201639 4.705818 2.493313 4.286128 42 H 6.206950 6.988944 4.556935 5.337551 4.233849 43 H 6.830305 5.665773 6.565508 8.234414 9.341152 44 H 7.102118 8.264602 3.738352 4.569102 6.585327 45 H 7.989543 6.769649 7.381960 9.192500 11.158733 46 H 5.410872 4.803161 4.449752 5.924767 9.460697 47 H 9.690130 8.521485 8.766995 10.624904 13.251728 48 H 7.718264 7.075719 6.508760 7.981339 11.877495 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392871 7.468862 0.000000 44 H 5.468298 4.156283 9.291927 0.000000 45 H 11.550387 9.158364 2.244354 10.207839 0.000000 46 H 8.378441 8.120532 4.776500 7.796959 4.282069 47 H 13.082082 11.137498 4.688857 11.499845 2.448299 48 H 10.402237 10.322532 6.323704 9.440433 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900746 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064550138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666388119 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 472. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2016. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2373 716. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000682 -0.000003237 -0.000002085 2 9 0.000000420 -0.000003351 -0.000000749 3 9 0.000000123 0.000000010 -0.000000517 4 8 -0.000000242 0.000001398 0.000000635 5 7 -0.000000358 -0.000001716 0.000002768 6 7 0.000000310 0.000000148 -0.000001444 7 7 -0.000000967 -0.000000198 0.000004051 8 7 -0.000001012 -0.000002037 0.000004975 9 7 -0.000000399 0.000004829 0.000000371 10 6 0.000000020 -0.000000273 0.000000035 11 6 0.000000479 -0.000000611 -0.000001848 12 6 -0.000000186 -0.000001802 0.000001355 13 6 0.000000093 -0.000000201 -0.000000182 14 6 0.000000598 0.000001019 -0.000003088 15 6 0.000000319 -0.000001089 -0.000001651 16 6 0.000000233 -0.000001723 -0.000000578 17 6 -0.000000168 0.000001395 0.000000133 18 6 0.000000440 -0.000000652 -0.000001227 19 6 0.000000187 -0.000001712 -0.000000715 20 6 -0.000000100 0.000001494 0.000000061 21 6 -0.000000598 -0.000002917 0.000003694 22 6 0.000000523 -0.000002481 -0.000001704 23 6 0.000000125 -0.000000044 -0.000000438 24 6 0.000000148 0.000000482 -0.000000942 25 6 -0.000001004 -0.000000632 0.000005216 26 6 0.000000270 -0.000000194 -0.000001057 27 6 -0.000000066 0.000002333 -0.000000573 28 6 0.000000071 0.000000896 -0.000000682 29 6 -0.000000169 0.000003474 -0.000000266 30 6 -0.000000100 0.000002735 -0.000000201 31 6 -0.000000258 0.000003897 0.000000059 32 1 0.000000635 -0.000001815 -0.000002377 33 1 -0.000000259 -0.000001636 0.000001650 34 1 0.000000041 -0.000003167 0.000000799 35 1 0.000000415 0.000002200 -0.000002593 36 1 0.000000597 0.000001333 -0.000003188 37 1 0.000000913 0.000000716 -0.000004421 38 1 -0.000000504 0.000001418 0.000001900 39 1 -0.000000281 0.000002596 0.000000481 40 1 0.000000417 -0.000002919 -0.000001002 41 1 -0.000000231 0.000002758 0.000000254 42 1 -0.000000422 -0.000004234 0.000003158 43 1 0.000000584 -0.000003413 -0.000001707 44 1 -0.000001388 0.000000429 0.000006226 45 1 0.000000397 -0.000001624 -0.000001351 46 1 -0.000000089 0.000002883 -0.000000562 47 1 0.000000115 0.000000347 -0.000000735 48 1 -0.000000350 0.000004891 0.000000065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000029 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -2.46D-11 DEPred=-3.05D-11 R= 8.05D-01 Trust test= 8.05D-01 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.30652545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71785 0.28215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 -0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 0.00000 1.93897 A16 1.94820 0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 -0.00000 0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 -0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 -0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 -0.00000 0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 -0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 -0.00000 0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 0.00000 -0.00000 2.07361 A74 2.10056 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 -0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 -0.00000 0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 -0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 -0.00000 0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 -0.00000 0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 0.00000 3.13247 D26 0.01707 0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 -0.00000 0.00000 -3.04001 D49 0.10128 0.00000 0.00000 -0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 0.00000 -0.00000 -1.04232 D58 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 -0.00000 0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 -0.00000 0.00000 1.84482 D64 -1.29074 0.00000 0.00000 -0.00000 0.00000 -1.29074 D65 -2.27493 0.00000 0.00000 -0.00000 0.00000 -2.27492 D66 0.87270 0.00000 0.00000 -0.00000 0.00000 0.87270 D67 -0.18638 0.00000 0.00000 -0.00000 0.00000 -0.18638 D68 2.96124 0.00000 0.00000 -0.00000 0.00000 2.96124 D69 0.00562 0.00000 -0.00000 0.00000 -0.00000 0.00562 D70 3.13874 0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07005 0.00000 0.00001 0.00000 0.00001 -3.07004 D90 0.07125 0.00000 0.00001 0.00000 0.00001 0.07126 D91 0.07354 0.00000 0.00001 0.00000 0.00001 0.07355 D92 -3.06835 0.00000 0.00001 0.00000 0.00001 -3.06834 D93 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.482425D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564430 2.599779 2 9 0 -3.557543 -0.955198 1.729968 3 9 0 -6.923253 -0.957184 -1.512645 4 8 0 -0.782796 0.323016 -1.210285 5 7 0 -2.190477 1.985942 0.815539 6 7 0 1.565189 -1.041341 0.233708 7 7 0 -1.982640 2.729250 -0.292320 8 7 0 -3.806296 3.454635 0.810996 9 7 0 8.667004 0.761037 -1.745555 10 6 0 -1.503977 -0.181570 -0.113330 11 6 0 -0.863019 -1.542981 0.272752 12 6 0 -1.380919 0.814006 1.059677 13 6 0 -2.968598 -0.394084 -0.487067 14 6 0 -0.774502 -2.470714 -0.935638 15 6 0 0.493437 -1.360964 0.887047 16 6 0 -3.929607 -0.773106 0.443007 17 6 0 -3.407208 -0.213343 -1.795956 18 6 0 2.658349 -0.932581 1.061960 19 6 0 -5.260547 -0.969039 0.133872 20 6 0 -4.733950 -0.399449 -2.159453 21 6 0 -3.286278 2.421625 1.449542 22 6 0 2.399022 -1.179759 2.382813 23 6 0 -5.637143 -0.774504 -1.182859 24 6 0 3.955752 -0.572924 0.480570 25 6 0 -2.976684 3.597027 -0.247150 26 6 0 5.120963 -0.528715 1.253752 27 6 0 4.036982 -0.265446 -0.881517 28 6 0 6.333024 -0.185300 0.687632 29 6 0 5.244346 0.078591 -1.459334 30 6 0 6.401074 0.120844 -0.675771 31 6 0 7.651088 0.474193 -1.265735 32 1 0 -1.516352 -1.984671 1.025797 33 1 0 -0.338589 1.115786 1.145180 34 1 0 -1.705202 0.377040 1.998917 35 1 0 -0.101484 -2.047684 -1.677020 36 1 0 -1.756169 -2.607085 -1.386157 37 1 0 -0.393833 -3.444387 -0.632696 38 1 0 -1.026782 1.259140 -1.300728 39 1 0 -2.679453 0.074524 -2.539656 40 1 0 -5.971759 -1.258715 0.891671 41 1 0 -5.066920 -0.258365 -3.176677 42 1 0 -3.653716 1.967984 2.354736 43 1 0 3.073733 -1.158484 3.221082 44 1 0 -3.098688 4.356357 -1.001200 45 1 0 5.086039 -0.768846 2.306782 46 1 0 3.137230 -0.299714 -1.477154 47 1 0 7.227842 -0.154812 1.291987 48 1 0 5.298200 0.315216 -2.512082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433320 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518675 4.240064 6.279773 0.000000 5 N 4.941226 3.369771 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666630 3.075649 4.858806 7 N 5.852287 4.488332 6.283999 2.841170 1.350205 8 N 7.008611 4.511432 5.880381 4.799392 2.183564 9 N 9.328493 12.824362 15.686384 9.475077 11.222499 10 C 3.786667 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384906 3.809208 12 C 3.543398 2.883933 6.361716 2.398238 1.445137 13 C 4.970094 2.361557 4.124099 2.411432 2.822548 14 C 3.954062 4.140961 6.358525 2.807210 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210162 1.351983 3.580555 3.719849 3.282636 17 C 6.197011 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251725 9.921507 4.310580 5.664770 19 C 6.520914 2.334081 2.340032 4.850404 4.315312 20 C 7.351536 4.101266 2.349995 4.127286 4.583658 21 C 5.785902 3.399288 5.780874 4.212631 1.338865 22 C 1.710317 5.996441 10.105887 5.029180 5.791503 23 C 7.462299 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626056 11.066766 5.110336 6.666043 25 C 6.972037 4.996913 6.157737 4.057083 2.083992 26 C 4.692397 8.702019 12.365261 6.453781 7.744203 27 C 4.963132 8.060547 11.000163 4.866686 6.835934 28 C 6.063433 9.975095 13.459789 7.382097 8.796631 29 C 6.277312 9.418790 12.211721 6.037235 8.005599 30 C 6.748423 10.301432 13.394036 7.206564 8.917250 31 C 8.171207 11.689774 14.646543 8.435421 10.172192 32 H 2.788453 2.392098 6.060857 3.295995 4.032917 33 H 3.236864 3.872030 7.397232 2.524681 2.072516 34 H 3.184683 2.297469 6.429564 3.339570 2.055345 35 H 4.386795 4.974478 6.910336 2.510428 5.181398 36 H 4.820707 3.960293 5.425581 3.092553 5.111946 37 H 3.909471 4.667688 7.042288 3.831217 5.900321 38 H 5.131449 4.526937 6.302807 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892294 40 H 6.938941 2.573578 2.603267 5.817683 4.983141 41 H 8.298887 5.180634 2.589078 4.749571 5.408200 42 H 5.648162 2.990749 5.848343 4.863894 2.123798 43 H 2.442509 6.799895 11.062931 6.058438 6.586802 44 H 7.925267 5.990196 6.566779 4.655633 3.121579 45 H 4.421378 8.664811 12.603435 6.928574 7.922142 46 H 4.892390 7.452200 10.082006 3.978142 6.234190 47 H 6.760357 10.823908 14.448642 8.405951 9.670293 48 H 7.097905 9.901168 12.328090 6.218782 8.363293 6 7 8 9 10 6 N 0.000000 7 N 5.203956 0.000000 8 N 7.028508 2.251491 0.000000 9 N 7.589586 10.927061 13.014401 0.000000 10 C 3.206154 2.955339 4.401936 10.344154 0.000000 11 C 2.479790 4.452507 5.824840 10.010164 1.553489 12 C 3.578280 2.420356 3.594054 10.432300 1.543457 13 C 4.636128 3.281044 4.147209 11.760328 1.526419 14 C 2.980710 5.377088 6.881298 10.012103 2.539390 15 C 1.295247 4.924602 6.456275 8.845376 2.526140 16 C 5.505319 4.074049 4.245517 12.877034 2.557949 17 C 5.434137 3.598495 4.517691 12.113568 2.540576 18 C 1.375802 6.064805 7.816796 6.845028 4.389794 19 C 6.826849 4.960207 4.705554 14.159876 3.846171 20 C 6.768928 4.565594 4.953592 13.457473 3.829727 21 C 6.083348 2.197314 1.321087 12.483875 3.520765 22 C 2.309349 6.452569 7.902797 7.752271 4.739253 23 C 7.345166 5.140500 5.021262 14.397331 4.310281 24 C 2.448499 6.838582 8.750989 5.378753 5.505862 25 C 6.509554 1.320303 1.352110 12.077397 4.057655 26 C 3.734542 7.966546 9.785656 4.820136 6.773423 27 C 2.820550 6.749163 8.844242 4.820511 5.594585 28 C 4.865296 8.865956 10.773587 3.501916 7.877826 29 C 4.202003 7.785707 9.923013 3.501749 6.886165 30 C 5.056047 8.788485 10.840436 2.586257 7.930803 31 C 6.448515 9.941908 12.019464 1.159565 9.250583 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018004 2.715249 4.196057 9.464824 2.150606 34 H 3.977842 3.295395 3.911182 11.034091 2.194111 35 H 2.727894 5.317447 7.084587 9.207605 2.809715 36 H 4.013345 5.451994 6.765719 10.959742 2.750785 37 H 3.219169 6.383883 7.831070 10.051010 3.485418 38 H 3.790121 2.022814 4.123746 9.716762 1.926986 39 H 5.191694 3.547343 4.890992 11.394910 2.708208 40 H 7.568735 5.763573 5.187621 15.010921 4.704396 41 H 7.498576 5.172827 5.592591 13.845864 4.699421 42 H 6.386843 3.221634 2.148615 13.041059 3.915776 43 H 3.348707 7.281853 8.626946 7.722482 5.747008 44 H 7.239606 2.096557 2.144263 12.325255 4.891237 45 H 4.094908 8.304109 9.957349 5.620079 7.044867 46 H 2.438929 6.065602 8.218475 5.636988 4.838882 47 H 5.828510 9.780635 11.619453 3.483766 8.844224 48 H 4.828559 7.985332 10.187770 3.483556 7.229829 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538415 3.649100 1.392205 3.573095 4.871402 18 C 3.659983 4.400711 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712472 4.803966 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432142 5.994421 5.376860 22 C 3.901948 4.473672 6.137169 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919832 5.544275 6.993920 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641915 8.275842 6.581891 4.716048 27 C 5.193692 5.855519 7.017855 5.293063 4.109099 28 C 7.334743 7.787294 9.377829 7.640357 5.960095 29 C 6.552062 7.126035 8.283789 6.557419 5.490807 30 C 7.512327 8.003228 9.385707 7.633649 6.287951 31 C 8.884028 9.332747 10.683537 8.931518 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169269 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718251 3.897208 2.125164 3.560891 4.885709 40 H 5.153940 5.039863 3.415770 5.640875 6.466006 41 H 5.587628 5.716929 3.413998 5.323682 6.974750 42 H 4.944646 2.859099 3.758270 6.230447 5.516781 43 H 4.933408 5.329758 7.130529 5.814567 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011176 45 H 6.334655 6.773642 8.533651 6.910541 4.843371 46 H 4.539810 5.299958 6.186300 4.506454 3.702073 47 H 8.272115 8.666219 10.353245 8.623412 6.853539 48 H 7.012048 7.590579 8.540710 6.864713 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182217 6.836630 4.138276 4.804067 22 C 6.631724 7.218613 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715247 1.466499 9.231320 9.083541 25 C 4.525752 4.135586 7.347430 5.119586 4.766204 26 C 9.090096 9.062553 2.502870 10.451017 10.430052 27 C 8.091886 7.500325 2.474429 9.379238 8.864554 28 C 10.282361 10.051920 3.768525 11.633219 11.429333 29 C 9.407746 8.663020 3.750569 10.676545 10.014243 30 C 10.429467 9.877696 4.258803 11.740391 11.245478 31 C 11.772343 11.092328 5.685474 13.067216 12.447937 32 H 2.762487 3.830825 4.305384 3.980708 4.797049 33 H 4.117811 4.453457 3.631029 5.440120 5.704010 34 H 2.948164 4.200766 4.651191 4.234478 5.202720 35 H 4.557805 3.782428 4.045015 5.573036 4.940562 36 H 3.381295 2.936642 5.318385 4.156242 3.786663 37 H 4.560108 4.568725 4.300795 5.513609 5.517178 38 H 3.949307 2.842514 4.895521 4.994760 4.151074 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353266 4.695444 7.065884 4.017492 5.210522 43 H 7.544070 8.250246 2.210291 8.889712 9.512424 44 H 5.393287 4.648546 8.085356 5.858486 5.160748 45 H 9.206277 9.448612 2.733142 10.574188 10.794252 46 H 7.338344 6.552767 2.660254 8.577066 7.901325 47 H 11.206772 11.074435 4.640916 12.568376 12.452179 48 H 9.750354 8.750790 4.615148 10.960726 10.063753 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761444 8.801035 0.000000 24 C 7.896406 2.531834 9.738135 0.000000 25 C 2.087146 7.657193 5.202295 8.122606 0.000000 26 C 8.912045 3.017880 11.033328 1.399100 9.211207 27 C 8.141518 3.764934 9.692195 1.398722 8.031975 28 C 9.995376 4.397608 12.129749 2.417550 10.092100 29 C 9.312513 4.943825 10.918380 2.418300 9.024085 30 C 10.181126 5.202204 12.082113 2.792497 10.010490 31 C 11.436398 6.605427 13.347030 4.219188 11.123810 32 H 4.767352 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780975 6.088320 4.662060 3.880037 34 H 2.642337 4.406320 5.187478 5.937525 4.126717 35 H 6.316093 4.846449 5.701641 4.826104 6.494156 36 H 5.972467 5.788611 4.296702 6.344173 6.424796 37 H 6.863822 4.692747 5.909591 5.329498 7.510078 38 H 3.744420 5.590423 5.040341 5.599564 3.221469 39 H 4.668065 7.182955 3.362987 7.318941 4.213308 40 H 4.589983 8.502924 2.156410 9.959658 5.817699 41 H 5.635152 9.353993 2.137022 9.740791 5.274017 42 H 1.077115 6.822368 4.895897 8.238489 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441035 44 H 3.128021 8.504407 5.727346 8.732616 1.077061 45 H 9.000536 2.719318 11.276713 2.156614 9.517926 46 H 7.565229 4.027254 8.792136 2.139464 7.353737 47 H 10.826337 5.055484 13.115515 3.397027 10.980783 48 H 9.686314 5.882192 11.069601 3.398077 9.185527 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702883 5.016066 6.812679 6.247273 7.051867 34 H 6.926196 6.456188 8.163870 7.768190 8.539982 35 H 6.178240 4.575599 7.103728 5.757285 6.927357 36 H 7.653998 6.268855 8.694866 7.498361 8.630577 37 H 6.517115 5.458910 7.590488 6.699534 7.673557 38 H 6.893225 5.304885 7.759299 6.383251 7.540512 39 H 8.694845 6.926435 9.576411 7.997106 9.269961 40 H 11.122611 10.213015 12.353200 11.537617 12.547791 41 H 11.112819 9.388761 12.037315 10.458729 11.743645 42 H 9.189160 8.637614 10.351369 9.863692 10.662771 43 H 2.908289 4.307747 4.241277 5.305488 5.281415 44 H 9.824022 8.502539 10.603585 9.386980 10.406294 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370131 3.318766 0.000000 34 H 9.909972 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246007 4.686546 0.000000 36 H 9.899761 2.502486 4.719848 4.512907 1.770738 37 H 8.970884 2.478189 4.894800 4.821658 1.768292 38 H 8.713369 4.021779 2.544921 3.482242 3.454397 39 H 10.416463 4.278498 4.487972 4.651810 3.448743 40 H 13.901055 4.516154 6.118425 4.701617 6.456065 41 H 12.881617 5.766060 6.551630 6.204165 5.486910 42 H 11.964021 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596261 5.166212 5.904582 44 H 11.432361 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834524 5.858988 6.894112 6.664570 46 H 4.584599 5.546140 4.578383 5.999184 3.685731 47 H 2.667719 8.937571 7.673777 8.976742 8.131236 48 H 2.667347 8.015247 6.766821 8.330701 5.952917 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061705 4.609044 2.381088 0.000000 40 H 4.977730 6.181757 5.966490 4.938706 0.000000 41 H 4.436611 6.201639 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337551 4.233849 43 H 6.830305 5.665772 6.565508 8.234414 9.341153 44 H 7.102118 8.264602 3.738351 4.569103 6.585327 45 H 7.989539 6.769641 7.381966 9.192502 11.158736 46 H 5.410878 4.803174 4.449735 5.924759 9.460692 47 H 9.690127 8.521481 8.766998 10.624904 13.251729 48 H 7.718269 7.075729 6.508745 7.981331 11.877490 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392871 7.468864 0.000000 44 H 5.468299 4.156283 9.291928 0.000000 45 H 11.550389 9.158375 2.244356 10.207850 0.000000 46 H 8.378434 8.120516 4.776499 7.796936 4.282069 47 H 13.082082 11.137504 4.688858 11.499852 2.448299 48 H 10.402230 10.322517 6.323703 9.440409 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065536752 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667374731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2702 46. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000752 -0.000003208 -0.000002190 2 9 0.000000438 -0.000003370 -0.000000675 3 9 0.000000139 0.000000007 -0.000000504 4 8 -0.000000277 0.000001415 0.000000642 5 7 -0.000000155 -0.000001630 0.000002457 6 7 0.000000267 0.000000156 -0.000001594 7 7 -0.000001111 -0.000000201 0.000004233 8 7 -0.000001135 -0.000001859 0.000004886 9 7 -0.000000343 0.000004831 0.000000353 10 6 0.000000039 -0.000000260 0.000000046 11 6 0.000000526 -0.000000588 -0.000001834 12 6 -0.000000223 -0.000001753 0.000001376 13 6 0.000000143 -0.000000189 -0.000000255 14 6 0.000000593 0.000001000 -0.000003085 15 6 0.000000150 -0.000001141 -0.000001513 16 6 0.000000236 -0.000001724 -0.000000611 17 6 -0.000000215 0.000001396 0.000000124 18 6 0.000000583 -0.000000653 -0.000000997 19 6 0.000000121 -0.000001730 -0.000000728 20 6 -0.000000087 0.000001491 0.000000112 21 6 -0.000000587 -0.000003045 0.000003806 22 6 0.000000463 -0.000002489 -0.000001722 23 6 0.000000151 -0.000000023 -0.000000509 24 6 0.000000128 0.000000470 -0.000000906 25 6 -0.000000824 -0.000000782 0.000005196 26 6 0.000000369 -0.000000136 -0.000001075 27 6 -0.000000060 0.000002318 -0.000000641 28 6 0.000000052 0.000000956 -0.000000816 29 6 -0.000000007 0.000003455 -0.000000236 30 6 0.000000000 0.000002736 -0.000000156 31 6 -0.000000515 0.000003837 0.000000156 32 1 0.000000643 -0.000001812 -0.000002388 33 1 -0.000000286 -0.000001642 0.000001652 34 1 0.000000039 -0.000003176 0.000000808 35 1 0.000000422 0.000002205 -0.000002607 36 1 0.000000598 0.000001333 -0.000003189 37 1 0.000000913 0.000000717 -0.000004424 38 1 -0.000000493 0.000001407 0.000001904 39 1 -0.000000292 0.000002598 0.000000499 40 1 0.000000419 -0.000002927 -0.000000992 41 1 -0.000000228 0.000002761 0.000000270 42 1 -0.000000469 -0.000004266 0.000003240 43 1 0.000000573 -0.000003408 -0.000001731 44 1 -0.000001406 0.000000444 0.000006232 45 1 0.000000375 -0.000001589 -0.000001336 46 1 -0.000000117 0.000002847 -0.000000593 47 1 0.000000061 0.000000378 -0.000000741 48 1 -0.000000365 0.000004845 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000063 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 4.14D-11 DEPred=-3.48D-12 R=-1.19D+01 Trust test=-1.19D+01 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-4.92989429D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15631 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02674 D9 0.01447 0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 -0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83357 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00001 -0.00001 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95813 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93771 D53 2.20358 -0.00000 0.00000 -0.00001 -0.00001 2.20357 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04741 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84482 -0.00000 0.00000 -0.00002 -0.00002 1.84481 D64 -1.29074 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00002 -0.00002 -2.27494 D66 0.87270 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00002 -0.00002 -0.18640 D68 2.96124 -0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13990 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07004 -0.00000 0.00000 -0.00008 -0.00008 -3.07012 D90 0.07126 -0.00000 0.00000 -0.00008 -0.00008 0.07118 D91 0.07355 -0.00000 0.00000 -0.00009 -0.00009 0.07346 D92 -3.06834 -0.00000 0.00000 -0.00009 -0.00009 -3.06843 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.049308D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564422 2.599766 2 9 0 -3.557542 -0.955230 1.729959 3 9 0 -6.923254 -0.957180 -1.512652 4 8 0 -0.782800 0.323041 -1.210276 5 7 0 -2.190488 1.985938 0.815565 6 7 0 1.565193 -1.041340 0.233695 7 7 0 -1.982651 2.729259 -0.292284 8 7 0 -3.806317 3.454621 0.811031 9 7 0 8.667026 0.760989 -1.745555 10 6 0 -1.503981 -0.181562 -0.113328 11 6 0 -0.863016 -1.542975 0.272736 12 6 0 -1.380927 0.814001 1.059691 13 6 0 -2.968600 -0.394077 -0.487068 14 6 0 -0.774497 -2.470692 -0.935665 15 6 0 0.493439 -1.360960 0.887033 16 6 0 -3.929607 -0.773119 0.443001 17 6 0 -3.407212 -0.213316 -1.795953 18 6 0 2.658352 -0.932575 1.061950 19 6 0 -5.260546 -0.969054 0.133864 20 6 0 -4.733954 -0.399423 -2.159452 21 6 0 -3.286295 2.421607 1.449568 22 6 0 2.399020 -1.179749 2.382803 23 6 0 -5.637145 -0.774498 -1.182865 24 6 0 3.955757 -0.572924 0.480563 25 6 0 -2.976701 3.597029 -0.247109 26 6 0 5.120948 -0.528618 1.253770 27 6 0 4.037012 -0.265552 -0.881546 28 6 0 6.333013 -0.185215 0.687651 29 6 0 5.244381 0.078472 -1.459362 30 6 0 6.401088 0.120820 -0.675775 31 6 0 7.651107 0.474156 -1.265737 32 1 0 -1.516347 -1.984677 1.025777 33 1 0 -0.338599 1.115783 1.145199 34 1 0 -1.705210 0.377023 1.998925 35 1 0 -0.101480 -2.047652 -1.677042 36 1 0 -1.756164 -2.607061 -1.386185 37 1 0 -0.393824 -3.444368 -0.632735 38 1 0 -1.026788 1.259165 -1.300707 39 1 0 -2.679460 0.074567 -2.539650 40 1 0 -5.971756 -1.258747 0.891658 41 1 0 -5.066925 -0.258322 -3.176674 42 1 0 -3.653734 1.967953 2.354756 43 1 0 3.073730 -1.158477 3.221074 44 1 0 -3.098706 4.356367 -1.001151 45 1 0 5.086005 -0.768657 2.306820 46 1 0 3.137276 -0.299893 -1.477204 47 1 0 7.227815 -0.154650 1.292026 48 1 0 5.298253 0.315012 -2.512128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433311 0.000000 3 F 8.724049 4.673601 0.000000 4 O 4.518664 4.240064 6.279774 0.000000 5 N 4.941209 3.369780 6.040000 2.975037 0.000000 6 N 2.557698 5.337474 8.666634 3.075656 4.858819 7 N 5.852269 4.488342 6.284003 2.841169 1.350205 8 N 7.008595 4.511442 5.880373 4.799389 2.183565 9 N 9.328494 12.824378 15.686401 9.475101 11.222542 10 C 3.786658 2.865900 5.650506 1.406421 2.456051 11 C 2.829618 3.119200 6.344860 2.384906 3.809209 12 C 3.543383 2.883936 6.361714 2.398238 1.445137 13 C 4.970087 2.361557 4.124099 2.411433 2.822549 14 C 3.954069 4.140956 6.358525 2.807209 4.993334 15 C 1.743271 4.157594 7.805694 2.977138 4.290722 16 C 5.210155 1.351983 3.580555 3.719850 3.282641 17 C 6.197006 3.606257 3.605016 2.741940 3.624522 18 C 2.533473 6.251726 9.921509 4.310581 5.664775 19 C 6.520908 2.334081 2.340032 4.850405 4.315316 20 C 7.351532 4.101266 2.349995 4.127287 4.583654 21 C 5.785888 3.399297 5.780866 4.212629 1.338866 22 C 1.710317 5.996436 10.105885 5.029173 5.791493 23 C 7.462295 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626061 11.066772 5.110344 6.666058 25 C 6.972019 4.996923 6.157735 4.057079 2.083992 26 C 4.692395 8.702008 12.365256 6.453766 7.744167 27 C 4.963134 8.060575 11.000185 4.866734 6.836019 28 C 6.063432 9.975089 13.459788 7.382090 8.796610 29 C 6.277314 9.418818 12.211746 6.037281 8.005685 30 C 6.748424 10.301444 13.394049 7.206583 8.917284 31 C 8.171208 11.689788 14.646559 8.435443 10.172232 32 H 2.788454 2.392093 6.060859 3.295995 4.032919 33 H 3.236843 3.872032 7.397231 2.524682 2.072516 34 H 3.184670 2.297471 6.429561 3.339570 2.055345 35 H 4.386800 4.974475 6.910336 2.510428 5.181398 36 H 4.820712 3.960286 5.425580 3.092552 5.111945 37 H 3.909485 4.667680 7.042287 3.831217 5.900322 38 H 5.131434 4.526941 6.302810 0.971615 2.522103 39 H 6.390501 4.478958 4.486537 2.329440 3.892287 40 H 6.938936 2.573578 2.603266 5.817684 4.983147 41 H 8.298884 5.180634 2.589078 4.749571 5.408194 42 H 5.648150 2.990757 5.848334 4.863892 2.123798 43 H 2.442508 6.799890 11.062928 6.058431 6.586791 44 H 7.925248 5.990205 6.566779 4.655628 3.121579 45 H 4.421375 8.664784 12.603420 6.928539 7.922057 46 H 4.892395 7.452244 10.082041 3.978228 6.234331 47 H 6.760354 10.823892 14.448634 8.405931 9.670242 48 H 7.097908 9.901208 12.328125 6.218850 8.363419 6 7 8 9 10 6 N 0.000000 7 N 5.203967 0.000000 8 N 7.028521 2.251491 0.000000 9 N 7.589589 10.927109 13.014457 0.000000 10 C 3.206162 2.955339 4.401933 10.344175 0.000000 11 C 2.479791 4.452507 5.824839 10.010168 1.553489 12 C 3.578294 2.420356 3.594054 10.432334 1.543457 13 C 4.636133 3.281047 4.147205 11.760347 1.526419 14 C 2.980705 5.377087 6.881295 10.012095 2.539390 15 C 1.295247 4.924601 6.456276 8.845378 2.526141 16 C 5.505323 4.074056 4.245519 12.877051 2.557949 17 C 5.434143 3.598492 4.517678 12.113589 2.540576 18 C 1.375802 6.064807 7.816802 6.845029 4.389796 19 C 6.826852 4.960214 4.705554 14.159892 3.846171 20 C 6.768934 4.565592 4.953577 13.457494 3.829728 21 C 6.083361 2.197314 1.321087 12.483924 3.520764 22 C 2.309348 6.452556 7.902788 7.752271 4.739247 23 C 7.345170 5.140504 5.021255 14.397349 4.310282 24 C 2.448500 6.838596 8.751007 5.378753 5.505870 25 C 6.509565 1.320303 1.352110 12.077452 4.057653 26 C 3.734545 7.966503 9.785616 4.820136 6.773410 27 C 2.820550 6.749257 8.844338 4.820511 5.594624 28 C 4.865299 8.865929 10.773563 3.501915 7.877821 29 C 4.202004 7.785803 9.923114 3.501748 6.886204 30 C 5.056049 8.788521 10.840477 2.586256 7.930820 31 C 6.448517 9.941951 12.019513 1.159565 9.250602 32 H 3.318609 4.916901 5.905594 10.905047 2.132824 33 H 3.018020 2.715248 4.196058 9.464862 2.150607 34 H 3.977855 3.295395 3.911183 11.034122 2.194111 35 H 2.727889 5.317447 7.084584 9.207598 2.809716 36 H 4.013341 5.451993 6.765713 10.959735 2.750784 37 H 3.219161 6.383882 7.831068 10.050991 3.485418 38 H 3.790129 2.022812 4.123742 9.716795 1.926986 39 H 5.191702 3.547335 4.890974 11.394934 2.708208 40 H 7.568738 5.763582 5.187626 15.010936 4.704396 41 H 7.498582 5.172823 5.592573 13.845885 4.699421 42 H 6.386857 3.221634 2.148616 13.041106 3.915775 43 H 3.348706 7.281838 8.626937 7.722482 5.747002 44 H 7.239616 2.096557 2.144263 12.325313 4.891235 45 H 4.094914 8.304015 9.957252 5.620078 7.044836 46 H 2.438927 6.065761 8.218630 5.636987 4.838949 47 H 5.828514 9.780576 11.619392 3.483766 8.844208 48 H 4.828559 7.985478 10.187921 3.483556 7.229884 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876372 3.848211 2.482216 0.000000 16 C 3.166330 3.065130 1.390048 3.838905 4.483978 17 C 3.538418 3.649098 1.392205 3.573098 4.871404 18 C 3.659983 4.400717 5.861060 4.259192 2.213810 19 C 4.436997 4.368968 2.443189 4.850098 5.816288 20 C 4.712474 4.803963 2.431742 4.633046 6.126276 21 C 4.793238 2.523257 3.432137 5.994419 5.376862 22 C 3.901948 4.473664 6.137165 4.769694 2.429281 23 C 5.049914 5.066337 2.783879 5.155921 6.497112 24 C 4.919834 5.544290 6.993927 5.289851 3.574054 25 C 5.581894 3.464024 3.998321 6.491614 6.157093 26 C 6.148103 6.641888 8.275833 6.581911 4.716050 27 C 5.193694 5.855588 7.017887 5.293032 4.109100 28 C 7.334747 7.787280 9.377825 7.640371 5.960097 29 C 6.552064 7.126102 8.283822 6.557391 5.490809 30 C 7.512330 8.003256 9.385723 7.633643 6.287954 31 C 8.884031 9.332778 10.683554 8.931510 7.696381 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715771 1.085482 2.893253 4.193749 3.015120 35 H 2.153200 4.161220 3.517204 1.086993 2.720286 36 H 2.163796 4.222177 2.678752 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217846 2.427975 2.676911 3.756160 3.736623 39 H 3.718256 3.897204 2.125164 3.560898 4.885711 40 H 5.153938 5.039864 3.415770 5.640871 6.466005 41 H 5.587631 5.716926 3.413997 5.323687 6.974752 42 H 4.944647 2.859099 3.758265 6.230445 5.516785 43 H 4.933407 5.329749 7.130524 5.814571 3.485204 44 H 6.436097 4.443669 4.779951 7.212141 7.011175 45 H 6.334660 6.773578 8.533627 6.910580 4.843375 46 H 4.539811 5.300072 6.186353 4.506395 3.702074 47 H 8.272119 8.666182 10.353231 8.623437 6.853541 48 H 7.012049 7.590674 8.540758 6.864669 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743590 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081328 2.420966 0.000000 21 C 3.410763 4.182206 6.836638 4.138276 4.804056 22 C 6.631720 7.218610 1.368576 7.985680 8.492368 23 C 2.357780 2.379790 8.595315 1.383275 1.382085 24 C 7.887994 7.715255 1.466499 9.231325 9.083549 25 C 4.525757 4.135576 7.347433 5.119590 4.766195 26 C 9.090087 9.062546 2.502870 10.451010 10.430046 27 C 8.091914 7.500356 2.474430 9.379263 8.864582 28 C 10.282357 10.051919 3.768526 11.633216 11.429333 29 C 9.407775 8.663053 3.750570 10.676571 10.014273 30 C 10.429480 9.877713 4.258804 11.740403 11.245493 31 C 11.772358 11.092347 5.685475 13.067231 12.447955 32 H 2.762485 3.830829 4.305385 3.980707 4.797052 33 H 4.117812 4.453456 3.631035 5.440121 5.704009 34 H 2.948164 4.200763 4.651198 4.234477 5.202716 35 H 4.557803 3.782432 4.045015 5.573035 4.940566 36 H 3.381290 2.936645 5.318385 4.156238 3.786667 37 H 4.560103 4.568728 4.300795 5.513605 5.517181 38 H 3.949310 2.842514 4.895521 4.994763 4.151076 39 H 3.343298 1.079623 6.517522 3.859899 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837446 3.391502 1.079592 42 H 3.353266 4.695433 7.065893 4.017489 5.210510 43 H 7.544065 8.250242 2.210291 8.889708 9.512421 44 H 5.393292 4.648537 8.085358 5.858492 5.160740 45 H 9.206254 9.448592 2.733143 10.574168 10.794235 46 H 7.338390 6.552818 2.660256 8.577105 7.901369 47 H 11.206758 11.074424 4.640916 12.568364 12.452170 48 H 9.750396 8.750838 4.615149 10.960764 10.063795 21 22 23 24 25 21 C 0.000000 22 C 6.794373 0.000000 23 C 4.761437 8.801032 0.000000 24 C 7.896424 2.531834 9.738141 0.000000 25 C 2.087146 7.657181 5.202293 8.122622 0.000000 26 C 8.912009 3.017877 11.033323 1.399100 9.211163 27 C 8.141606 3.764937 9.692220 1.398722 8.032074 28 C 9.995356 4.397606 12.129747 2.417551 10.092073 29 C 9.312604 4.943827 10.918407 2.418300 9.024189 30 C 10.181164 5.202204 12.082127 2.792498 10.010530 31 C 11.436442 6.605427 13.347046 4.219189 11.123859 32 H 4.767353 4.221319 4.829451 5.677519 5.908325 33 H 3.238322 3.780964 6.088320 4.662077 3.880037 34 H 2.642337 4.406315 5.187475 5.937539 4.126717 35 H 6.316092 4.846452 5.701641 4.826101 6.494153 36 H 5.972462 5.788614 4.296701 6.344171 6.424791 37 H 6.863821 4.692756 5.909590 5.329492 7.510075 38 H 3.744417 5.590412 5.040343 5.599574 3.221465 39 H 4.668052 7.182953 3.362986 7.318950 4.213292 40 H 4.589986 8.502921 2.156410 9.959662 5.817706 41 H 5.635138 9.353992 2.137022 9.740798 5.274004 42 H 1.077115 6.822364 4.895888 8.238508 3.143558 43 H 7.510337 1.076282 9.768390 2.937898 8.441022 44 H 3.128021 8.504394 5.727345 8.732631 1.077061 45 H 9.000449 2.719312 11.276696 2.156614 9.517825 46 H 7.565370 4.027260 8.792175 2.139465 7.353900 47 H 10.826285 5.055480 13.115506 3.397027 10.980719 48 H 9.686447 5.882195 11.069639 3.398078 9.185685 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421635 0.000000 30 C 2.404926 2.404263 1.399007 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426691 32 H 6.798954 6.118257 8.060078 7.492659 8.367448 33 H 5.702850 5.016149 6.812661 6.247352 7.051899 34 H 6.926174 6.456248 8.163859 7.768249 8.540008 35 H 6.178259 4.575567 7.103742 5.757258 6.927352 36 H 7.654016 6.268829 8.694879 7.498337 8.630572 37 H 6.517148 5.458855 7.590510 6.699483 7.673543 38 H 6.893198 5.304953 7.759284 6.383319 7.540538 39 H 8.694839 6.926470 9.576410 7.997142 9.269980 40 H 11.122604 10.213038 12.353196 11.537642 12.547802 41 H 11.112815 9.388788 12.037315 10.458758 11.743661 42 H 9.189129 8.637695 10.351353 9.863776 10.662808 43 H 2.908283 4.307752 4.241273 5.305492 5.281415 44 H 9.823974 8.502642 10.603554 9.387089 10.406336 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140141 3.862375 1.080219 3.399779 2.152116 48 H 3.863307 2.141630 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370167 3.318766 0.000000 34 H 9.910001 2.561311 1.772637 0.000000 35 H 8.162800 3.051400 4.246009 4.686548 0.000000 36 H 9.899755 2.502486 4.719848 4.512907 1.770738 37 H 8.970866 2.478188 4.894801 4.821660 1.768292 38 H 8.713399 4.021779 2.544920 3.482241 3.454397 39 H 10.416484 4.278502 4.487970 4.651807 3.448751 40 H 13.901069 4.516153 6.118427 4.701617 6.456062 41 H 12.881636 5.766064 6.551628 6.204161 5.486915 42 H 11.964064 4.685925 3.630337 2.540555 6.708128 43 H 6.614329 5.154682 4.596249 5.166205 5.904585 44 H 11.432412 6.842597 4.767221 5.174695 7.102933 45 H 4.570284 6.834532 5.858908 6.894055 6.664607 46 H 4.584598 5.546135 4.578520 5.999280 3.685667 47 H 2.667719 8.937576 7.673733 8.976710 8.131260 48 H 2.667347 8.015243 6.766933 8.330784 5.952871 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061713 4.609052 2.381087 0.000000 40 H 4.977725 6.181751 5.966494 4.938706 0.000000 41 H 4.436616 6.201644 4.705818 2.493312 4.286128 42 H 6.206946 6.988944 4.556933 5.337539 4.233849 43 H 6.830308 5.665781 6.565497 8.234411 9.341149 44 H 7.102113 8.264599 3.738347 4.569087 6.585336 45 H 7.989574 6.769708 7.381907 9.192483 11.158717 46 H 5.410828 4.803074 4.449859 5.924815 9.460728 47 H 9.690150 8.521522 8.766962 10.624895 13.251718 48 H 7.718229 7.075649 6.508849 7.981383 11.877525 41 42 43 44 45 41 H 0.000000 42 H 6.127816 0.000000 43 H 10.392869 7.468859 0.000000 44 H 5.468286 4.156283 9.291914 0.000000 45 H 11.550374 9.158296 2.244342 10.207744 0.000000 46 H 8.378475 8.120644 4.776507 7.797106 4.282070 47 H 13.082075 11.137457 4.688851 11.499782 2.448298 48 H 10.402272 10.322638 6.323708 9.440579 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473661 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900754 0.0620328 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4058786019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3660624005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 783. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1887. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000478 -0.000003142 -0.000001788 2 9 0.000000335 -0.000003299 -0.000001051 3 9 0.000000018 0.000000006 -0.000000595 4 8 -0.000000184 0.000001371 0.000000578 5 7 -0.000001260 -0.000001699 0.000003695 6 7 0.000000239 0.000000179 -0.000001237 7 7 -0.000000628 -0.000000351 0.000003505 8 7 -0.000000638 -0.000002757 0.000005387 9 7 -0.000000520 0.000004811 0.000000418 10 6 -0.000000044 -0.000000356 0.000000049 11 6 0.000000391 -0.000000725 -0.000001905 12 6 -0.000000020 -0.000001896 0.000001374 13 6 -0.000000133 -0.000000268 0.000000103 14 6 0.000000596 0.000001057 -0.000003070 15 6 0.000000968 -0.000001019 -0.000001942 16 6 0.000000317 -0.000001694 -0.000000529 17 6 0.000000032 0.000001408 0.000000227 18 6 -0.000000015 -0.000000598 -0.000001781 19 6 0.000000422 -0.000001674 -0.000000651 20 6 -0.000000104 0.000001524 -0.000000150 21 6 -0.000000525 -0.000002858 0.000003571 22 6 0.000000551 -0.000002640 -0.000001505 23 6 0.000000043 -0.000000124 -0.000000137 24 6 0.000000237 0.000000562 -0.000001192 25 6 -0.000001303 0.000000017 0.000005085 26 6 0.000000093 -0.000000277 -0.000000919 27 6 0.000000032 0.000002372 -0.000000548 28 6 0.000000112 0.000000868 -0.000000617 29 6 -0.000000351 0.000003437 -0.000000130 30 6 -0.000000252 0.000002780 -0.000000487 31 6 0.000000010 0.000003937 -0.000000013 32 1 0.000000611 -0.000001814 -0.000002345 33 1 -0.000000178 -0.000001616 0.000001645 34 1 0.000000037 -0.000003134 0.000000724 35 1 0.000000388 0.000002194 -0.000002554 36 1 0.000000603 0.000001324 -0.000003185 37 1 0.000000912 0.000000732 -0.000004429 38 1 -0.000000515 0.000001469 0.000001874 39 1 -0.000000236 0.000002615 0.000000415 40 1 0.000000441 -0.000002906 -0.000001034 41 1 -0.000000266 0.000002763 0.000000187 42 1 -0.000000272 -0.000004078 0.000002739 43 1 0.000000649 -0.000003436 -0.000001621 44 1 -0.000001360 0.000000456 0.000006155 45 1 0.000000403 -0.000001643 -0.000001331 46 1 -0.000000026 0.000002889 -0.000000467 47 1 0.000000242 0.000000336 -0.000000660 48 1 -0.000000332 0.000004896 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006155 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000508 RMS 0.000000100 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 1.82D-12 DEPred=-3.05D-11 R=-5.97D-02 Trust test=-5.97D-02 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.13671044D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43366 0.56634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003252 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 -0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 -0.00000 0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 -0.00000 0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15631 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10055 A75 2.09043 -0.00000 -0.00000 0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 -0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09526 0.00000 -0.00000 0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13051 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 -0.00000 0.00000 -0.00000 3.13793 D5 -2.88953 -0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02674 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00001 1.97096 D14 -2.23647 0.00000 0.00000 0.00000 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00001 -0.16932 D16 -0.02084 -0.00000 -0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 -0.00000 -0.00000 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13919 -0.00000 0.00000 -0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83357 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04001 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95813 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93771 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20357 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D59 1.04741 -0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 -0.00000 -0.00000 1.07045 D62 -1.02361 0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84481 0.00000 0.00001 0.00000 0.00001 1.84482 D64 -1.29075 0.00000 0.00001 0.00000 0.00001 -1.29074 D65 -2.27494 0.00000 0.00001 0.00000 0.00001 -2.27493 D66 0.87269 0.00000 0.00001 0.00000 0.00001 0.87270 D67 -0.18640 0.00000 0.00001 0.00000 0.00001 -0.18639 D68 2.96123 0.00000 0.00001 0.00000 0.00001 2.96124 D69 0.00562 0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00001 -0.00000 0.00000 -3.13944 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07012 0.00000 0.00005 -0.00000 0.00005 -3.07007 D90 0.07118 0.00000 0.00005 -0.00000 0.00005 0.07122 D91 0.07346 0.00000 0.00005 -0.00000 0.00005 0.07351 D92 -3.06843 0.00000 0.00005 -0.00000 0.00005 -3.06838 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00001 -0.00000 0.00001 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00001 -0.00000 0.00001 -3.13391 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.775938D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564429 2.599772 2 9 0 -3.557542 -0.955210 1.729965 3 9 0 -6.923255 -0.957182 -1.512645 4 8 0 -0.782798 0.323025 -1.210283 5 7 0 -2.190481 1.985940 0.815549 6 7 0 1.565190 -1.041341 0.233702 7 7 0 -1.982646 2.729252 -0.292307 8 7 0 -3.806302 3.454631 0.811014 9 7 0 8.667013 0.761019 -1.745552 10 6 0 -1.503979 -0.181567 -0.113331 11 6 0 -0.863018 -1.542980 0.272743 12 6 0 -1.380921 0.814004 1.059681 13 6 0 -2.968599 -0.394081 -0.487068 14 6 0 -0.774500 -2.470705 -0.935651 15 6 0 0.493437 -1.360963 0.887040 16 6 0 -3.929607 -0.773110 0.443005 17 6 0 -3.407211 -0.213333 -1.795955 18 6 0 2.658350 -0.932579 1.061956 19 6 0 -5.260547 -0.969044 0.133870 20 6 0 -4.733953 -0.399439 -2.159452 21 6 0 -3.286281 2.421619 1.449555 22 6 0 2.399021 -1.179757 2.382808 23 6 0 -5.637145 -0.774501 -1.182860 24 6 0 3.955753 -0.572924 0.480568 25 6 0 -2.976691 3.597028 -0.247132 26 6 0 5.120956 -0.528673 1.253761 27 6 0 4.036995 -0.265491 -0.881529 28 6 0 6.333019 -0.185262 0.687642 29 6 0 5.244361 0.078540 -1.459345 30 6 0 6.401080 0.120835 -0.675771 31 6 0 7.651096 0.474179 -1.265734 32 1 0 -1.516351 -1.984674 1.025787 33 1 0 -0.338592 1.115784 1.145185 34 1 0 -1.705203 0.377033 1.998919 35 1 0 -0.101483 -2.047671 -1.677031 36 1 0 -1.756167 -2.607076 -1.386170 37 1 0 -0.393829 -3.444380 -0.632714 38 1 0 -1.026786 1.259149 -1.300722 39 1 0 -2.679457 0.074539 -2.539655 40 1 0 -5.971758 -1.258726 0.891668 41 1 0 -5.066924 -0.258349 -3.176675 42 1 0 -3.653718 1.967974 2.354747 43 1 0 3.073731 -1.158485 3.221078 44 1 0 -3.098697 4.356362 -1.001179 45 1 0 5.086023 -0.768764 2.306799 46 1 0 3.137250 -0.299791 -1.477176 47 1 0 7.227830 -0.154741 1.292006 48 1 0 5.298223 0.315129 -2.512101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433314 0.000000 3 F 8.724050 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941219 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075653 4.858810 7 N 5.852281 4.488334 6.283998 2.841169 1.350205 8 N 7.008603 4.511436 5.880381 4.799393 2.183564 9 N 9.328493 12.824367 15.686393 9.475088 11.222515 10 C 3.786664 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543392 2.883933 6.361715 2.398238 1.445137 13 C 4.970090 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140960 6.358526 2.807209 4.993334 15 C 1.743271 4.157594 7.805693 2.977139 4.290721 16 C 5.210158 1.351983 3.580555 3.719849 3.282637 17 C 6.197008 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251724 9.921508 4.310582 5.664771 19 C 6.520910 2.334081 2.340032 4.850404 4.315312 20 C 7.351534 4.101266 2.349995 4.127287 4.583657 21 C 5.785895 3.399292 5.780874 4.212632 1.338865 22 C 1.710317 5.996437 10.105885 5.029178 5.791499 23 C 7.462296 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626056 11.066769 5.110340 6.666048 25 C 6.972030 4.996916 6.157736 4.057083 2.083992 26 C 4.692396 8.702012 12.365259 6.453775 7.744185 27 C 4.963133 8.060558 11.000174 4.866707 6.835969 28 C 6.063432 9.975091 13.459788 7.382095 8.796620 29 C 6.277313 9.418801 12.211733 6.037255 8.005634 30 C 6.748423 10.301436 13.394042 7.206573 8.917262 31 C 8.171208 11.689778 14.646551 8.435431 10.172207 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236857 3.872031 7.397232 2.524681 2.072516 34 H 3.184677 2.297469 6.429563 3.339570 2.055345 35 H 4.386797 4.974478 6.910337 2.510428 5.181398 36 H 4.820709 3.960291 5.425582 3.092552 5.111946 37 H 3.909476 4.667686 7.042289 3.831217 5.900321 38 H 5.131445 4.526938 6.302807 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329439 3.892292 40 H 6.938937 2.573578 2.603267 5.817683 4.983142 41 H 8.298885 5.180634 2.589078 4.749571 5.408198 42 H 5.648154 2.990753 5.848344 4.863895 2.123798 43 H 2.442509 6.799891 11.062928 6.058437 6.586798 44 H 7.925260 5.990198 6.566779 4.655632 3.121579 45 H 4.421377 8.664797 12.603428 6.928560 7.922104 46 H 4.892392 7.452218 10.082022 3.978180 6.234250 47 H 6.760356 10.823899 14.448639 8.405943 9.670269 48 H 7.097907 9.901184 12.328107 6.218812 8.363346 6 7 8 9 10 6 N 0.000000 7 N 5.203960 0.000000 8 N 7.028512 2.251491 0.000000 9 N 7.589587 10.927082 13.014422 0.000000 10 C 3.206157 2.955338 4.401936 10.344162 0.000000 11 C 2.479791 4.452507 5.824841 10.010166 1.553489 12 C 3.578284 2.420356 3.594054 10.432312 1.543457 13 C 4.636130 3.281044 4.147210 11.760337 1.526419 14 C 2.980708 5.377087 6.881299 10.012101 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505320 4.074050 4.245519 12.877040 2.557949 17 C 5.434140 3.598493 4.517690 12.113579 2.540576 18 C 1.375802 6.064807 7.816797 6.845028 4.389795 19 C 6.826850 4.960207 4.705556 14.159883 3.846171 20 C 6.768931 4.565592 4.953591 13.457484 3.829727 21 C 6.083352 2.197314 1.321087 12.483892 3.520766 22 C 2.309349 6.452565 7.902792 7.752271 4.739251 23 C 7.345167 5.140500 5.021263 14.397340 4.310281 24 C 2.448499 6.838589 8.750994 5.378753 5.505865 25 C 6.509559 1.320303 1.352110 12.077420 4.057655 26 C 3.734543 7.966527 9.785635 4.820136 6.773417 27 C 2.820550 6.749204 8.844282 4.820511 5.594601 28 C 4.865297 8.865945 10.773573 3.501916 7.877823 29 C 4.202004 7.785749 9.923054 3.501748 6.886182 30 C 5.056048 8.788501 10.840450 2.586256 7.930809 31 C 6.448516 9.941926 12.019482 1.159565 9.250591 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018008 2.715249 4.196056 9.464837 2.150606 34 H 3.977845 3.295395 3.911182 11.034101 2.194111 35 H 2.727893 5.317446 7.084587 9.207604 2.809715 36 H 4.013344 5.451993 6.765720 10.959741 2.750784 37 H 3.219166 6.383882 7.831071 10.051002 3.485418 38 H 3.790125 2.022813 4.123746 9.716777 1.926986 39 H 5.191698 3.547340 4.890990 11.394922 2.708208 40 H 7.568736 5.763574 5.187624 15.010927 4.704396 41 H 7.498579 5.172824 5.592589 13.845875 4.699421 42 H 6.386846 3.221634 2.148615 13.041074 3.915777 43 H 3.348707 7.281849 8.626941 7.722481 5.747006 44 H 7.239611 2.096557 2.144263 12.325280 4.891237 45 H 4.094911 8.304068 9.957303 5.620078 7.044853 46 H 2.438928 6.065670 8.218541 5.636987 4.838911 47 H 5.828512 9.780610 11.619422 3.483766 8.844217 48 H 4.828559 7.985395 10.187833 3.483556 7.229852 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065129 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400712 5.861058 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816287 20 C 4.712472 4.803965 2.431742 4.633044 6.126275 21 C 4.793238 2.523257 3.432142 5.994422 5.376860 22 C 3.901948 4.473668 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919833 5.544280 6.993923 5.289853 3.574054 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148101 6.641901 8.275838 6.581900 4.716049 27 C 5.193693 5.855546 7.017869 5.293051 4.109099 28 C 7.334745 7.787285 9.377827 7.640363 5.960096 29 C 6.552063 7.126062 8.283804 6.557408 5.490807 30 C 7.512328 8.003238 9.385714 7.633647 6.287952 31 C 8.884029 9.332758 10.683544 8.931516 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687471 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640875 6.466005 41 H 5.587628 5.716928 3.413997 5.323684 6.974751 42 H 4.944647 2.859099 3.758271 6.230448 5.516781 43 H 4.933407 5.329754 7.130527 5.814568 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334657 6.773612 8.533640 6.910558 4.843373 46 H 4.539810 5.300005 6.186323 4.506429 3.702073 47 H 8.272117 8.666200 10.353238 8.623423 6.853540 48 H 7.012048 7.590618 8.540731 6.864695 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410763 4.182217 6.836631 4.138278 4.804067 22 C 6.631721 7.218612 1.368576 7.985681 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887990 7.715251 1.466499 9.231322 9.083545 25 C 4.525754 4.135584 7.347431 5.119587 4.766203 26 C 9.090091 9.062551 2.502870 10.451013 10.430050 27 C 8.091898 7.500340 2.474430 9.379249 8.864567 28 C 10.282358 10.051921 3.768526 11.633217 11.429334 29 C 9.407759 8.663036 3.750570 10.676556 10.014258 30 C 10.429472 9.877704 4.258803 11.740396 11.245486 31 C 11.772349 11.092338 5.685475 13.067223 12.447947 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631030 5.440120 5.704009 34 H 2.948164 4.200765 4.651191 4.234478 5.202719 35 H 4.557805 3.782429 4.045016 5.573037 4.940564 36 H 3.381294 2.936643 5.318385 4.156242 3.786665 37 H 4.560107 4.568726 4.300795 5.513609 5.517179 38 H 3.949308 2.842513 4.895523 4.994761 4.151074 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353269 4.695444 7.065884 4.017495 5.210522 43 H 7.544067 8.250245 2.210291 8.889709 9.512422 44 H 5.393288 4.648544 8.085358 5.858488 5.160746 45 H 9.206266 9.448604 2.733143 10.574178 10.794245 46 H 7.338364 6.552790 2.660254 8.577084 7.901346 47 H 11.206764 11.074431 4.640916 12.568370 12.452175 48 H 9.750373 8.750813 4.615148 10.960743 10.063773 21 22 23 24 25 21 C 0.000000 22 C 6.794375 0.000000 23 C 4.761445 8.801033 0.000000 24 C 7.896410 2.531834 9.738138 0.000000 25 C 2.087146 7.657189 5.202295 8.122613 0.000000 26 C 8.912025 3.017878 11.033326 1.399100 9.211187 27 C 8.141554 3.764936 9.692207 1.398722 8.032018 28 C 9.995363 4.397607 12.129748 2.417551 10.092087 29 C 9.312549 4.943826 10.918392 2.418300 9.024129 30 C 10.181139 5.202204 12.082120 2.792497 10.010506 31 C 11.436413 6.605427 13.347038 4.219188 11.123830 32 H 4.767353 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780971 6.088320 4.662065 3.880037 34 H 2.642336 4.406316 5.187477 5.937528 4.126717 35 H 6.316093 4.846451 5.701641 4.826104 6.494156 36 H 5.972467 5.788612 4.296703 6.344172 6.424795 37 H 6.863823 4.692750 5.909591 5.329495 7.510078 38 H 3.744420 5.590421 5.040341 5.599570 3.221469 39 H 4.668063 7.182955 3.362986 7.318946 4.213305 40 H 4.589985 8.502921 2.156410 9.959659 5.817701 41 H 5.635151 9.353993 2.137022 9.740795 5.274015 42 H 1.077115 6.822363 4.895898 8.238493 3.143558 43 H 7.510339 1.076282 9.768392 2.937898 8.441030 44 H 3.128021 8.504403 5.727345 8.732623 1.077061 45 H 9.000494 2.719315 11.276705 2.156614 9.517881 46 H 7.565288 4.027257 8.792154 2.139464 7.353808 47 H 10.826310 5.055483 13.115511 3.397027 10.980754 48 H 9.686369 5.882193 11.069619 3.398077 9.185595 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421635 0.000000 30 C 2.404926 2.404263 1.399007 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426691 32 H 6.798952 6.118259 8.060076 7.492660 8.367447 33 H 5.702866 5.016099 6.812668 6.247304 7.051877 34 H 6.926183 6.456211 8.163861 7.768212 8.539990 35 H 6.178249 4.575587 7.103736 5.757275 6.927357 36 H 7.654006 6.268845 8.694872 7.498352 8.630576 37 H 6.517130 5.458887 7.590498 6.699513 7.673552 38 H 6.893215 5.304915 7.759293 6.383281 7.540524 39 H 8.694844 6.926452 9.576412 7.997123 9.269971 40 H 11.122606 10.213025 12.353197 11.537628 12.547795 41 H 11.112818 9.388775 12.037316 10.458743 11.743654 42 H 9.189141 8.637645 10.351356 9.863724 10.662782 43 H 2.908286 4.307749 4.241276 5.305490 5.281415 44 H 9.824001 8.502584 10.603571 9.387027 10.406312 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141630 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370143 3.318767 0.000000 34 H 9.909981 2.561311 1.772637 0.000000 35 H 8.162805 3.051400 4.246007 4.686546 0.000000 36 H 9.899760 2.502486 4.719848 4.512908 1.770738 37 H 8.970877 2.478189 4.894800 4.821659 1.768292 38 H 8.713382 4.021779 2.544921 3.482242 3.454396 39 H 10.416473 4.278498 4.487971 4.651809 3.448746 40 H 13.901061 4.516153 6.118426 4.701617 6.456064 41 H 12.881628 5.766061 6.551629 6.204164 5.486913 42 H 11.964034 4.685925 3.630335 2.540554 6.708130 43 H 6.614329 5.154682 4.596257 5.166207 5.904584 44 H 11.432383 6.842598 4.767221 5.174695 7.102936 45 H 4.570284 6.834527 5.858951 6.894084 6.664587 46 H 4.584598 5.546138 4.578439 5.999223 3.685705 47 H 2.667719 8.937573 7.673755 8.976724 8.131248 48 H 2.667347 8.015246 6.766866 8.330733 5.952899 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609046 2.381088 0.000000 40 H 4.977730 6.181756 5.966491 4.938706 0.000000 41 H 4.436613 6.201640 4.705818 2.493312 4.286128 42 H 6.206951 6.988946 4.556935 5.337551 4.233852 43 H 6.830305 5.665775 6.565506 8.234414 9.341149 44 H 7.102117 8.264602 3.738351 4.569100 6.585329 45 H 7.989555 6.769670 7.381942 9.192495 11.158726 46 H 5.410857 4.803131 4.449789 5.924784 9.460708 47 H 9.690138 8.521499 8.766983 10.624901 13.251723 48 H 7.718253 7.075695 6.508790 7.981355 11.877506 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392871 7.468858 0.000000 44 H 5.468296 4.156283 9.291924 0.000000 45 H 11.550383 9.158335 2.244350 10.207804 0.000000 46 H 8.378454 8.120569 4.776503 7.797010 4.282069 47 H 13.082080 11.137478 4.688855 11.499821 2.448299 48 H 10.402251 10.322565 6.323705 9.440483 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900748 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4062675784 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664513789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2035. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000641 -0.000003251 -0.000002003 2 9 0.000000412 -0.000003346 -0.000000781 3 9 0.000000130 0.000000011 -0.000000521 4 8 -0.000000222 0.000001370 0.000000632 5 7 -0.000000497 -0.000001759 0.000002970 6 7 0.000000319 0.000000132 -0.000001369 7 7 -0.000000825 -0.000000144 0.000003906 8 7 -0.000000944 -0.000002207 0.000005083 9 7 -0.000000441 0.000004810 0.000000390 10 6 0.000000026 -0.000000278 0.000000028 11 6 0.000000447 -0.000000642 -0.000001882 12 6 -0.000000147 -0.000001862 0.000001343 13 6 0.000000078 -0.000000200 -0.000000141 14 6 0.000000606 0.000001030 -0.000003097 15 6 0.000000452 -0.000001041 -0.000001734 16 6 0.000000209 -0.000001731 -0.000000549 17 6 -0.000000167 0.000001402 0.000000108 18 6 0.000000339 -0.000000645 -0.000001373 19 6 0.000000227 -0.000001710 -0.000000710 20 6 -0.000000102 0.000001499 0.000000046 21 6 -0.000000678 -0.000002810 0.000003640 22 6 0.000000553 -0.000002478 -0.000001676 23 6 0.000000105 -0.000000054 -0.000000420 24 6 0.000000197 0.000000494 -0.000000939 25 6 -0.000001099 -0.000000559 0.000005206 26 6 0.000000179 -0.000000203 -0.000001040 27 6 -0.000000075 0.000002313 -0.000000536 28 6 0.000000054 0.000000887 -0.000000586 29 6 -0.000000237 0.000003447 -0.000000287 30 6 -0.000000153 0.000002735 -0.000000256 31 6 -0.000000109 0.000003941 0.000000001 32 1 0.000000622 -0.000001817 -0.000002363 33 1 -0.000000240 -0.000001628 0.000001646 34 1 0.000000037 -0.000003163 0.000000794 35 1 0.000000405 0.000002193 -0.000002575 36 1 0.000000601 0.000001333 -0.000003183 37 1 0.000000909 0.000000725 -0.000004419 38 1 -0.000000513 0.000001441 0.000001902 39 1 -0.000000275 0.000002604 0.000000475 40 1 0.000000419 -0.000002922 -0.000001008 41 1 -0.000000232 0.000002762 0.000000250 42 1 -0.000000385 -0.000004209 0.000003080 43 1 0.000000588 -0.000003413 -0.000001692 44 1 -0.000001376 0.000000428 0.000006215 45 1 0.000000404 -0.000001595 -0.000001365 46 1 -0.000000065 0.000002863 -0.000000551 47 1 0.000000154 0.000000373 -0.000000715 48 1 -0.000000332 0.000004871 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000019 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 9.55D-12 DEPred=-3.78D-11 R=-2.53D-01 Trust test=-2.53D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-4.30996106D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13051 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95813 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93771 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84482 -0.00000 0.00000 -0.00001 -0.00001 1.84481 D64 -1.29074 -0.00000 0.00000 -0.00000 -0.00000 -1.29075 D65 -2.27493 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87270 -0.00000 0.00000 -0.00000 -0.00000 0.87269 D67 -0.18639 -0.00000 0.00000 -0.00000 -0.00000 -0.18639 D68 2.96124 -0.00000 0.00000 -0.00000 -0.00000 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07007 -0.00000 0.00000 -0.00002 -0.00002 -3.07009 D90 0.07122 -0.00000 0.00000 -0.00002 -0.00002 0.07120 D91 0.07351 -0.00000 0.00000 -0.00002 -0.00002 0.07349 D92 -3.06838 -0.00000 0.00000 -0.00002 -0.00002 -3.06840 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.266947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564426 2.599769 2 9 0 -3.557542 -0.955219 1.729962 3 9 0 -6.923254 -0.957180 -1.512648 4 8 0 -0.782799 0.323032 -1.210280 5 7 0 -2.190484 1.985939 0.815556 6 7 0 1.565192 -1.041340 0.233699 7 7 0 -1.982648 2.729256 -0.292296 8 7 0 -3.806309 3.454626 0.811021 9 7 0 8.667020 0.761006 -1.745553 10 6 0 -1.503979 -0.181565 -0.113329 11 6 0 -0.863017 -1.542978 0.272740 12 6 0 -1.380924 0.814002 1.059685 13 6 0 -2.968600 -0.394079 -0.487068 14 6 0 -0.774499 -2.470699 -0.935657 15 6 0 0.493438 -1.360962 0.887036 16 6 0 -3.929607 -0.773114 0.443003 17 6 0 -3.407211 -0.213326 -1.795954 18 6 0 2.658351 -0.932578 1.061953 19 6 0 -5.260547 -0.969048 0.133867 20 6 0 -4.733953 -0.399431 -2.159452 21 6 0 -3.286288 2.421613 1.449561 22 6 0 2.399021 -1.179753 2.382806 23 6 0 -5.637145 -0.774500 -1.182862 24 6 0 3.955755 -0.572924 0.480566 25 6 0 -2.976695 3.597029 -0.247121 26 6 0 5.120952 -0.528647 1.253765 27 6 0 4.037003 -0.265519 -0.881537 28 6 0 6.333016 -0.185240 0.687646 29 6 0 5.244370 0.078509 -1.459353 30 6 0 6.401084 0.120828 -0.675773 31 6 0 7.651101 0.474169 -1.265735 32 1 0 -1.516349 -1.984675 1.025782 33 1 0 -0.338594 1.115784 1.145191 34 1 0 -1.705206 0.377028 1.998922 35 1 0 -0.101482 -2.047663 -1.677036 36 1 0 -1.756166 -2.607070 -1.386177 37 1 0 -0.393827 -3.444375 -0.632724 38 1 0 -1.026787 1.259156 -1.300715 39 1 0 -2.679458 0.074552 -2.539652 40 1 0 -5.971757 -1.258735 0.891664 41 1 0 -5.066925 -0.258337 -3.176675 42 1 0 -3.653726 1.967963 2.354750 43 1 0 3.073731 -1.158482 3.221076 44 1 0 -3.098700 4.356365 -1.001165 45 1 0 5.086014 -0.768714 2.306809 46 1 0 3.137262 -0.299839 -1.477189 47 1 0 7.227823 -0.154698 1.292016 48 1 0 5.298237 0.315075 -2.512114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433313 0.000000 3 F 8.724049 4.673601 0.000000 4 O 4.518668 4.240064 6.279774 0.000000 5 N 4.941214 3.369776 6.040000 2.975037 0.000000 6 N 2.557699 5.337473 8.666633 3.075654 4.858814 7 N 5.852275 4.488337 6.284001 2.841170 1.350205 8 N 7.008599 4.511437 5.880376 4.799391 2.183564 9 N 9.328494 12.824372 15.686397 9.475094 11.222528 10 C 3.786661 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344860 2.384906 3.809209 12 C 3.543387 2.883935 6.361715 2.398238 1.445137 13 C 4.970089 2.361557 4.124099 2.411433 2.822548 14 C 3.954067 4.140958 6.358526 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977138 4.290721 16 C 5.210157 1.351983 3.580555 3.719849 3.282638 17 C 6.197007 3.606257 3.605016 2.741940 3.624524 18 C 2.533473 6.251725 9.921508 4.310581 5.664772 19 C 6.520909 2.334081 2.340032 4.850405 4.315313 20 C 7.351533 4.101266 2.349995 4.127287 4.583655 21 C 5.785891 3.399293 5.780869 4.212630 1.338865 22 C 1.710317 5.996437 10.105885 5.029176 5.791496 23 C 7.462295 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626058 11.066770 5.110342 6.666052 25 C 6.972024 4.996919 6.157736 4.057081 2.083992 26 C 4.692395 8.702010 12.365257 6.453771 7.744176 27 C 4.963133 8.060566 11.000179 4.866720 6.835992 28 C 6.063432 9.975090 13.459788 7.382093 8.796615 29 C 6.277314 9.418809 12.211739 6.037267 8.005658 30 C 6.748424 10.301440 13.394045 7.206578 8.917272 31 C 8.171208 11.689783 14.646555 8.435437 10.172218 32 H 2.788453 2.392095 6.060858 3.295995 4.032918 33 H 3.236850 3.872032 7.397232 2.524682 2.072516 34 H 3.184673 2.297470 6.429562 3.339570 2.055345 35 H 4.386799 4.974476 6.910336 2.510428 5.181398 36 H 4.820710 3.960289 5.425581 3.092552 5.111945 37 H 3.909480 4.667684 7.042288 3.831217 5.900321 38 H 5.131440 4.526939 6.302809 0.971615 2.522104 39 H 6.390502 4.478958 4.486537 2.329440 3.892290 40 H 6.938936 2.573578 2.603267 5.817683 4.983144 41 H 8.298885 5.180634 2.589078 4.749571 5.408196 42 H 5.648152 2.990753 5.848337 4.863893 2.123798 43 H 2.442509 6.799890 11.062928 6.058434 6.586794 44 H 7.925254 5.990201 6.566780 4.655631 3.121579 45 H 4.421376 8.664790 12.603424 6.928549 7.922081 46 H 4.892394 7.452230 10.082031 3.978202 6.234288 47 H 6.760355 10.823896 14.448637 8.405937 9.670256 48 H 7.097907 9.901196 12.328115 6.218830 8.363380 6 7 8 9 10 6 N 0.000000 7 N 5.203963 0.000000 8 N 7.028516 2.251491 0.000000 9 N 7.589588 10.927094 13.014438 0.000000 10 C 3.206159 2.955339 4.401935 10.344168 0.000000 11 C 2.479791 4.452507 5.824840 10.010167 1.553489 12 C 3.578288 2.420356 3.594054 10.432322 1.543457 13 C 4.636131 3.281046 4.147207 11.760342 1.526419 14 C 2.980707 5.377088 6.881297 10.012099 2.539390 15 C 1.295247 4.924602 6.456275 8.845378 2.526141 16 C 5.505321 4.074053 4.245518 12.877045 2.557949 17 C 5.434141 3.598493 4.517684 12.113584 2.540576 18 C 1.375802 6.064807 7.816799 6.845029 4.389795 19 C 6.826851 4.960211 4.705554 14.159887 3.846171 20 C 6.768932 4.565593 4.953584 13.457489 3.829727 21 C 6.083356 2.197314 1.321087 12.483907 3.520765 22 C 2.309349 6.452561 7.902790 7.752271 4.739249 23 C 7.345168 5.140502 5.021258 14.397344 4.310282 24 C 2.448500 6.838592 8.751000 5.378753 5.505867 25 C 6.509562 1.320303 1.352110 12.077435 4.057654 26 C 3.734544 7.966515 9.785626 4.820136 6.773413 27 C 2.820550 6.749228 8.844308 4.820511 5.594612 28 C 4.865298 8.865937 10.773568 3.501916 7.877822 29 C 4.202004 7.785773 9.923082 3.501749 6.886192 30 C 5.056049 8.788510 10.840463 2.586257 7.930814 31 C 6.448517 9.941938 12.019496 1.159565 9.250596 32 H 3.318610 4.916901 5.905594 10.905048 2.132824 33 H 3.018013 2.715248 4.196057 9.464848 2.150607 34 H 3.977849 3.295395 3.911183 11.034111 2.194111 35 H 2.727892 5.317447 7.084586 9.207602 2.809715 36 H 4.013343 5.451994 6.765717 10.959739 2.750784 37 H 3.219164 6.383883 7.831069 10.050998 3.485418 38 H 3.790127 2.022813 4.123744 9.716785 1.926986 39 H 5.191700 3.547338 4.890983 11.394928 2.708208 40 H 7.568737 5.763578 5.187624 15.010931 4.704396 41 H 7.498580 5.172824 5.592581 13.845880 4.699421 42 H 6.386851 3.221634 2.148615 13.041089 3.915775 43 H 3.348707 7.281844 8.626939 7.722482 5.747004 44 H 7.239613 2.096557 2.144263 12.325295 4.891236 45 H 4.094912 8.304043 9.957278 5.620078 7.044844 46 H 2.438927 6.065712 8.218582 5.636987 4.838928 47 H 5.828513 9.780593 11.619408 3.483766 8.844212 48 H 4.828559 7.985434 10.187874 3.483556 7.229867 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876371 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483978 17 C 3.538417 3.649099 1.392205 3.573097 4.871404 18 C 3.659983 4.400714 5.861059 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816288 20 C 4.712473 4.803964 2.431742 4.633044 6.126275 21 C 4.793238 2.523257 3.432139 5.994420 5.376861 22 C 3.901948 4.473666 6.137166 4.769693 2.429281 23 C 5.049914 5.066337 2.783879 5.155922 6.497112 24 C 4.919833 5.544284 6.993925 5.289853 3.574054 25 C 5.581896 3.464024 3.998323 6.491616 6.157094 26 C 6.148102 6.641894 8.275835 6.581905 4.716049 27 C 5.193694 5.855565 7.017877 5.293043 4.109100 28 C 7.334746 7.787282 9.377826 7.640367 5.960096 29 C 6.552064 7.126080 8.283812 6.557401 5.490808 30 C 7.512329 8.003246 9.385718 7.633646 6.287953 31 C 8.884031 9.332767 10.683549 8.931514 7.696381 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715771 1.085482 2.893253 4.193748 3.015117 35 H 2.153199 4.161219 3.517204 1.086993 2.720286 36 H 2.163796 4.222177 2.678753 1.088685 3.432347 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718254 3.897206 2.125164 3.560895 4.885711 40 H 5.153939 5.039863 3.415770 5.640873 6.466005 41 H 5.587629 5.716927 3.413997 5.323685 6.974752 42 H 4.944646 2.859099 3.758267 6.230446 5.516783 43 H 4.933407 5.329751 7.130526 5.814570 3.485204 44 H 6.436098 4.443669 4.779952 7.212144 7.011176 45 H 6.334658 6.773595 8.533634 6.910569 4.843374 46 H 4.539811 5.300036 6.186337 4.506414 3.702074 47 H 8.272118 8.666191 10.353235 8.623430 6.853541 48 H 7.012049 7.590644 8.540744 6.864684 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410762 4.182211 6.836634 4.138276 4.804061 22 C 6.631720 7.218611 1.368576 7.985680 8.492368 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887992 7.715253 1.466499 9.231323 9.083547 25 C 4.525755 4.135581 7.347432 5.119588 4.766200 26 C 9.090089 9.062548 2.502870 10.451011 10.430048 27 C 8.091905 7.500347 2.474430 9.379255 8.864574 28 C 10.282357 10.051920 3.768526 11.633216 11.429333 29 C 9.407766 8.663044 3.750570 10.676563 10.014265 30 C 10.429476 9.877708 4.258803 11.740399 11.245489 31 C 11.772353 11.092342 5.685475 13.067227 12.447951 32 H 2.762485 3.830827 4.305384 3.980707 4.797050 33 H 4.117812 4.453456 3.631032 5.440121 5.704009 34 H 2.948164 4.200765 4.651194 4.234477 5.202718 35 H 4.557804 3.782430 4.045016 5.573035 4.940564 36 H 3.381292 2.936644 5.318385 4.156240 3.786666 37 H 4.560105 4.568727 4.300795 5.513607 5.517180 38 H 3.949309 2.842514 4.895522 4.994762 4.151075 39 H 3.343298 1.079623 6.517521 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353266 4.695438 7.065888 4.017490 5.210515 43 H 7.544066 8.250244 2.210291 8.889709 9.512421 44 H 5.393290 4.648542 8.085358 5.858490 5.160744 45 H 9.206260 9.448598 2.733143 10.574173 10.794240 46 H 7.338376 6.552803 2.660255 8.577094 7.901356 47 H 11.206761 11.074428 4.640916 12.568367 12.452173 48 H 9.750383 8.750825 4.615148 10.960753 10.063783 21 22 23 24 25 21 C 0.000000 22 C 6.794374 0.000000 23 C 4.761440 8.801032 0.000000 24 C 7.896416 2.531834 9.738139 0.000000 25 C 2.087146 7.657185 5.202294 8.122617 0.000000 26 C 8.912017 3.017877 11.033324 1.399100 9.211175 27 C 8.141578 3.764936 9.692213 1.398722 8.032044 28 C 9.995359 4.397607 12.129748 2.417551 10.092080 29 C 9.312574 4.943826 10.918399 2.418300 9.024157 30 C 10.181151 5.202204 12.082123 2.792498 10.010517 31 C 11.436427 6.605427 13.347042 4.219189 11.123843 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238322 3.780968 6.088320 4.662070 3.880037 34 H 2.642337 4.406315 5.187476 5.937533 4.126717 35 H 6.316092 4.846452 5.701641 4.826103 6.494155 36 H 5.972464 5.788613 4.296702 6.344172 6.424794 37 H 6.863822 4.692753 5.909591 5.329494 7.510077 38 H 3.744419 5.590417 5.040342 5.599571 3.221468 39 H 4.668058 7.182954 3.362986 7.318948 4.213300 40 H 4.589984 8.502921 2.156410 9.959660 5.817703 41 H 5.635144 9.353992 2.137022 9.740797 5.274011 42 H 1.077115 6.822364 4.895891 8.238500 3.143558 43 H 7.510338 1.076282 9.768391 2.937898 8.441026 44 H 3.128021 8.504399 5.727346 8.732626 1.077061 45 H 9.000472 2.719313 11.276701 2.156614 9.517854 46 H 7.565326 4.027258 8.792164 2.139465 7.353851 47 H 10.826298 5.055481 13.115509 3.397027 10.980737 48 H 9.686405 5.882194 11.069628 3.398078 9.185637 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421635 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798953 6.118258 8.060077 7.492659 8.367448 33 H 5.702858 5.016122 6.812664 6.247326 7.051887 34 H 6.926178 6.456228 8.163859 7.768229 8.539998 35 H 6.178254 4.575578 7.103739 5.757268 6.927355 36 H 7.654011 6.268838 8.694876 7.498346 8.630575 37 H 6.517138 5.458872 7.590504 6.699499 7.673548 38 H 6.893207 5.304933 7.759288 6.383298 7.540531 39 H 8.694841 6.926460 9.576411 7.997132 9.269975 40 H 11.122605 10.213031 12.353196 11.537634 12.547798 41 H 11.112816 9.388781 12.037316 10.458750 11.743658 42 H 9.189135 8.637668 10.351354 9.863748 10.662794 43 H 2.908285 4.307750 4.241274 5.305491 5.281415 44 H 9.823988 8.502611 10.603562 9.387056 10.406323 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370154 3.318767 0.000000 34 H 9.909990 2.561311 1.772637 0.000000 35 H 8.162803 3.051400 4.246008 4.686547 0.000000 36 H 9.899758 2.502486 4.719849 4.512907 1.770738 37 H 8.970873 2.478189 4.894801 4.821659 1.768292 38 H 8.713390 4.021779 2.544921 3.482242 3.454397 39 H 10.416479 4.278500 4.487970 4.651808 3.448748 40 H 13.901065 4.516153 6.118426 4.701617 6.456063 41 H 12.881632 5.766062 6.551628 6.204163 5.486913 42 H 11.964048 4.685924 3.630336 2.540555 6.708128 43 H 6.614329 5.154681 4.596253 5.166206 5.904585 44 H 11.432396 6.842598 4.767221 5.174695 7.102935 45 H 4.570284 6.834529 5.858931 6.894069 6.664597 46 H 4.584599 5.546137 4.578476 5.999249 3.685688 47 H 2.667720 8.937575 7.673744 8.976717 8.131255 48 H 2.667347 8.015245 6.766896 8.330756 5.952887 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061710 4.609049 2.381087 0.000000 40 H 4.977728 6.181754 5.966493 4.938706 0.000000 41 H 4.436615 6.201642 4.705818 2.493312 4.286128 42 H 6.206947 6.988944 4.556934 5.337544 4.233848 43 H 6.830307 5.665778 6.565501 8.234412 9.341149 44 H 7.102116 8.264601 3.738350 4.569095 6.585333 45 H 7.989564 6.769688 7.381925 9.192489 11.158721 46 H 5.410844 4.803105 4.449821 5.924798 9.460718 47 H 9.690144 8.521511 8.766973 10.624898 13.251720 48 H 7.718243 7.075674 6.508817 7.981368 11.877515 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392870 7.468859 0.000000 44 H 5.468292 4.156283 9.291919 0.000000 45 H 11.550379 9.158316 2.244346 10.207775 0.000000 46 H 8.378464 8.120604 4.776505 7.797055 4.282069 47 H 13.082077 11.137468 4.688852 11.499802 2.448298 48 H 10.402261 10.322599 6.323707 9.440528 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900751 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4061069928 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3662907913 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2394. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000607 -0.000003226 -0.000001964 2 9 0.000000371 -0.000003316 -0.000000941 3 9 0.000000069 0.000000005 -0.000000555 4 8 -0.000000212 0.000001391 0.000000611 5 7 -0.000000792 -0.000001728 0.000003252 6 7 0.000000272 0.000000151 -0.000001334 7 7 -0.000000774 -0.000000266 0.000003819 8 7 -0.000000863 -0.000002356 0.000005177 9 7 -0.000000448 0.000004820 0.000000392 10 6 -0.000000019 -0.000000320 0.000000036 11 6 0.000000410 -0.000000647 -0.000001846 12 6 -0.000000135 -0.000001816 0.000001349 13 6 -0.000000047 -0.000000247 -0.000000040 14 6 0.000000599 0.000001025 -0.000003077 15 6 0.000000588 -0.000001038 -0.000001799 16 6 0.000000278 -0.000001727 -0.000000531 17 6 -0.000000036 0.000001405 0.000000211 18 6 0.000000210 -0.000000653 -0.000001484 19 6 0.000000351 -0.000001688 -0.000000666 20 6 -0.000000113 0.000001513 -0.000000058 21 6 -0.000000499 -0.000002902 0.000003585 22 6 0.000000534 -0.000002527 -0.000001586 23 6 0.000000063 -0.000000085 -0.000000289 24 6 0.000000198 0.000000525 -0.000001086 25 6 -0.000001175 -0.000000335 0.000005139 26 6 0.000000211 -0.000000221 -0.000000993 27 6 0.000000024 0.000002357 -0.000000579 28 6 0.000000117 0.000000895 -0.000000654 29 6 -0.000000259 0.000003446 -0.000000192 30 6 -0.000000219 0.000002743 -0.000000334 31 6 -0.000000159 0.000003911 0.000000043 32 1 0.000000641 -0.000001806 -0.000002377 33 1 -0.000000238 -0.000001623 0.000001646 34 1 0.000000045 -0.000003152 0.000000761 35 1 0.000000413 0.000002201 -0.000002588 36 1 0.000000601 0.000001330 -0.000003187 37 1 0.000000913 0.000000721 -0.000004425 38 1 -0.000000505 0.000001434 0.000001886 39 1 -0.000000264 0.000002605 0.000000446 40 1 0.000000420 -0.000002914 -0.000001025 41 1 -0.000000249 0.000002762 0.000000212 42 1 -0.000000352 -0.000004158 0.000002975 43 1 0.000000611 -0.000003416 -0.000001667 44 1 -0.000001369 0.000000440 0.000006191 45 1 0.000000407 -0.000001627 -0.000001331 46 1 -0.000000056 0.000002880 -0.000000520 47 1 0.000000163 0.000000349 -0.000000709 48 1 -0.000000333 0.000004884 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000039 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -1.82D-12 DEPred=-2.27D-12 R= 8.02D-01 Trust test= 8.02D-01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.98519318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23646 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95813 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93771 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84481 0.00000 0.00000 0.00001 0.00001 1.84482 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29074 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87270 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96123 0.00000 0.00000 0.00001 0.00001 2.96124 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07009 0.00000 0.00000 0.00005 0.00005 -3.07005 D90 0.07120 0.00000 0.00000 0.00005 0.00005 0.07125 D91 0.07349 0.00000 0.00000 0.00005 0.00005 0.07354 D92 -3.06840 0.00000 0.00000 0.00005 0.00005 -3.06835 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00739 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.158211D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564434 2.599775 2 9 0 -3.557541 -0.955197 1.729968 3 9 0 -6.923256 -0.957182 -1.512640 4 8 0 -0.782797 0.323016 -1.210288 5 7 0 -2.190476 1.985941 0.815538 6 7 0 1.565189 -1.041341 0.233705 7 7 0 -1.982643 2.729248 -0.292322 8 7 0 -3.806291 3.454638 0.811003 9 7 0 8.667006 0.761038 -1.745550 10 6 0 -1.503978 -0.181570 -0.113333 11 6 0 -0.863019 -1.542982 0.272747 12 6 0 -1.380917 0.814005 1.059674 13 6 0 -2.968598 -0.394084 -0.487068 14 6 0 -0.774503 -2.470713 -0.935643 15 6 0 0.493436 -1.360965 0.887043 16 6 0 -3.929607 -0.773104 0.443007 17 6 0 -3.407210 -0.213344 -1.795956 18 6 0 2.658348 -0.932582 1.061958 19 6 0 -5.260547 -0.969037 0.133875 20 6 0 -4.733953 -0.399449 -2.159451 21 6 0 -3.286272 2.421627 1.449548 22 6 0 2.399021 -1.179763 2.382811 23 6 0 -5.637145 -0.774503 -1.182856 24 6 0 3.955751 -0.572924 0.480570 25 6 0 -2.976684 3.597028 -0.247146 26 6 0 5.120960 -0.528705 1.253755 27 6 0 4.036985 -0.265455 -0.881519 28 6 0 6.333021 -0.185290 0.687637 29 6 0 5.244349 0.078582 -1.459334 30 6 0 6.401075 0.120845 -0.675768 31 6 0 7.651090 0.474194 -1.265731 32 1 0 -1.516353 -1.984672 1.025793 33 1 0 -0.338587 1.115785 1.145175 34 1 0 -1.705198 0.377039 1.998915 35 1 0 -0.101485 -2.047684 -1.677025 36 1 0 -1.756170 -2.607085 -1.386162 37 1 0 -0.393833 -3.444387 -0.632702 38 1 0 -1.026784 1.259139 -1.300732 39 1 0 -2.679456 0.074522 -2.539658 40 1 0 -5.971758 -1.258713 0.891675 41 1 0 -5.066924 -0.258365 -3.176676 42 1 0 -3.653707 1.967986 2.354742 43 1 0 3.073732 -1.158491 3.221080 44 1 0 -3.098691 4.356359 -1.001196 45 1 0 5.086033 -0.768827 2.306787 46 1 0 3.137235 -0.299731 -1.477159 47 1 0 7.227838 -0.154794 1.291994 48 1 0 5.298206 0.315199 -2.512084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724050 4.673601 0.000000 4 O 4.518676 4.240063 6.279773 0.000000 5 N 4.941225 3.369769 6.040000 2.975038 0.000000 6 N 2.557699 5.337470 8.666631 3.075650 4.858805 7 N 5.852289 4.488329 6.283996 2.841170 1.350205 8 N 7.008608 4.511432 5.880387 4.799395 2.183564 9 N 9.328493 12.824361 15.686388 9.475080 11.222498 10 C 3.786667 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384907 3.809208 12 C 3.543398 2.883932 6.361716 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411432 2.822548 14 C 3.954062 4.140963 6.358527 2.807209 4.993334 15 C 1.743271 4.157594 7.805693 2.977140 4.290720 16 C 5.210160 1.351983 3.580555 3.719849 3.282635 17 C 6.197009 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251722 9.921507 4.310582 5.664768 19 C 6.520910 2.334081 2.340032 4.850404 4.315310 20 C 7.351534 4.101266 2.349995 4.127286 4.583659 21 C 5.785899 3.399288 5.780879 4.212633 1.338865 22 C 1.710317 5.996437 10.105885 5.029182 5.791502 23 C 7.462296 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626053 11.066767 5.110338 6.666041 25 C 6.972037 4.996911 6.157738 4.057085 2.083992 26 C 4.692396 8.702014 12.365260 6.453781 7.744196 27 C 4.963132 8.060548 11.000167 4.866692 6.835938 28 C 6.063433 9.975091 13.459789 7.382098 8.796625 29 C 6.277312 9.418791 12.211726 6.037240 8.005603 30 C 6.748423 10.301430 13.394039 7.206567 8.917248 31 C 8.171208 11.689772 14.646547 8.435424 10.172191 32 H 2.788452 2.392098 6.060856 3.295995 4.032917 33 H 3.236865 3.872030 7.397232 2.524681 2.072517 34 H 3.184681 2.297468 6.429564 3.339570 2.055344 35 H 4.386796 4.974480 6.910337 2.510427 5.181397 36 H 4.820706 3.960295 5.425583 3.092552 5.111947 37 H 3.909471 4.667690 7.042290 3.831217 5.900321 38 H 5.131451 4.526937 6.302806 0.971615 2.522106 39 H 6.390504 4.478958 4.486537 2.329439 3.892296 40 H 6.938937 2.573578 2.603267 5.817682 4.983139 41 H 8.298886 5.180633 2.589078 4.749571 5.408201 42 H 5.648157 2.990750 5.848351 4.863897 2.123798 43 H 2.442509 6.799891 11.062929 6.058441 6.586802 44 H 7.925267 5.990194 6.566780 4.655635 3.121579 45 H 4.421377 8.664804 12.603433 6.928572 7.922130 46 H 4.892390 7.452203 10.082012 3.978151 6.234200 47 H 6.760357 10.823902 14.448642 8.405950 9.670283 48 H 7.097906 9.901170 12.328096 6.218789 8.363301 6 7 8 9 10 6 N 0.000000 7 N 5.203956 0.000000 8 N 7.028506 2.251491 0.000000 9 N 7.589587 10.927064 13.014399 0.000000 10 C 3.206154 2.955338 4.401938 10.344155 0.000000 11 C 2.479790 4.452507 5.824842 10.010165 1.553489 12 C 3.578278 2.420356 3.594054 10.432298 1.543457 13 C 4.636128 3.281042 4.147213 11.760330 1.526419 14 C 2.980711 5.377087 6.881301 10.012105 2.539390 15 C 1.295247 4.924603 6.456274 8.845377 2.526140 16 C 5.505318 4.074046 4.245519 12.877034 2.557949 17 C 5.434138 3.598494 4.517698 12.113573 2.540576 18 C 1.375802 6.064806 7.816793 6.845028 4.389793 19 C 6.826849 4.960203 4.705557 14.159877 3.846171 20 C 6.768929 4.565592 4.953599 13.457478 3.829727 21 C 6.083345 2.197314 1.321087 12.483872 3.520768 22 C 2.309349 6.452571 7.902794 7.752271 4.739253 23 C 7.345166 5.140497 5.021268 14.397335 4.310281 24 C 2.448499 6.838583 8.750985 5.378753 5.505862 25 C 6.509554 1.320303 1.352110 12.077399 4.057657 26 C 3.734542 7.966541 9.785646 4.820136 6.773420 27 C 2.820550 6.749171 8.844247 4.820511 5.594588 28 C 4.865296 8.865953 10.773577 3.501916 7.877824 29 C 4.202003 7.785715 9.923018 3.501749 6.886168 30 C 5.056047 8.788488 10.840433 2.586257 7.930803 31 C 6.448515 9.941911 12.019461 1.159565 9.250584 32 H 3.318610 4.916899 5.905595 10.905047 2.132823 33 H 3.018001 2.715250 4.196055 9.464821 2.150606 34 H 3.977838 3.295395 3.911182 11.034087 2.194111 35 H 2.727896 5.317446 7.084590 9.207608 2.809714 36 H 4.013346 5.451993 6.765724 10.959745 2.750785 37 H 3.219170 6.383882 7.831073 10.051011 3.485418 38 H 3.790122 2.022814 4.123748 9.716765 1.926986 39 H 5.191696 3.547343 4.890999 11.394916 2.708208 40 H 7.568734 5.763569 5.187623 15.010921 4.704396 41 H 7.498578 5.172825 5.592600 13.845870 4.699421 42 H 6.386839 3.221634 2.148615 13.041053 3.915779 43 H 3.348707 7.281856 8.626943 7.722482 5.747008 44 H 7.239607 2.096558 2.144263 12.325259 4.891238 45 H 4.094909 8.304100 9.957332 5.620079 7.044863 46 H 2.438928 6.065616 8.218487 5.636988 4.838888 47 H 5.828511 9.780629 11.619438 3.483766 8.844222 48 H 4.828559 7.985345 10.187780 3.483556 7.229833 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524405 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483978 17 C 3.538415 3.649100 1.392205 3.573094 4.871402 18 C 3.659983 4.400709 5.861057 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850103 5.816287 20 C 4.712471 4.803966 2.431742 4.633043 6.126274 21 C 4.793239 2.523257 3.432145 5.994423 5.376859 22 C 3.901948 4.473671 6.137168 4.769690 2.429281 23 C 5.049913 5.066338 2.783879 5.155923 6.497111 24 C 4.919832 5.544273 6.993921 5.289855 3.574053 25 C 5.581897 3.464025 3.998325 6.491619 6.157095 26 C 6.148100 6.641908 8.275841 6.581895 4.716048 27 C 5.193693 5.855521 7.017858 5.293062 4.109099 28 C 7.334744 7.787287 9.377828 7.640360 5.960095 29 C 6.552063 7.126037 8.283793 6.557418 5.490807 30 C 7.512327 8.003226 9.385709 7.633650 6.287952 31 C 8.884029 9.332745 10.683539 8.931520 7.696379 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893255 4.193748 3.015113 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718251 3.897208 2.125164 3.560890 4.885709 40 H 5.153940 5.039862 3.415770 5.640878 6.466004 41 H 5.587627 5.716930 3.413998 5.323682 6.974750 42 H 4.944648 2.859099 3.758275 6.230450 5.516779 43 H 4.933407 5.329757 7.130528 5.814567 3.485204 44 H 6.436100 4.443670 4.779954 7.212147 7.011178 45 H 6.334655 6.773632 8.533648 6.910546 4.843371 46 H 4.539810 5.299964 6.186306 4.506450 3.702073 47 H 8.272116 8.666210 10.353243 8.623416 6.853539 48 H 7.012048 7.590583 8.540716 6.864712 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743588 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410764 4.182223 6.836626 4.138280 4.804073 22 C 6.631722 7.218613 1.368576 7.985681 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715249 1.466499 9.231320 9.083543 25 C 4.525752 4.135589 7.347429 5.119586 4.766207 26 C 9.090093 9.062553 2.502870 10.451015 10.430052 27 C 8.091888 7.500330 2.474429 9.379241 8.864559 28 C 10.282359 10.051922 3.768526 11.633218 11.429334 29 C 9.407749 8.663025 3.750569 10.676548 10.014249 30 C 10.429467 9.877700 4.258803 11.740391 11.245481 31 C 11.772343 11.092332 5.685475 13.067218 12.447942 32 H 2.762486 3.830824 4.305384 3.980707 4.797047 33 H 4.117811 4.453457 3.631026 5.440120 5.704010 34 H 2.948164 4.200767 4.651186 4.234478 5.202720 35 H 4.557806 3.782428 4.045017 5.573038 4.940563 36 H 3.381297 2.936641 5.318386 4.156245 3.786664 37 H 4.560110 4.568724 4.300796 5.513611 5.517178 38 H 3.949306 2.842513 4.895523 4.994759 4.151074 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637945 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353271 4.695451 7.065878 4.017498 5.210530 43 H 7.544068 8.250246 2.210291 8.889710 9.512423 44 H 5.393286 4.648549 8.085357 5.858485 5.160751 45 H 9.206272 9.448610 2.733142 10.574183 10.794250 46 H 7.338349 6.552774 2.660254 8.577071 7.901332 47 H 11.206768 11.074435 4.640916 12.568373 12.452179 48 H 9.750359 8.750798 4.615148 10.960731 10.063760 21 22 23 24 25 21 C 0.000000 22 C 6.794376 0.000000 23 C 4.761449 8.801033 0.000000 24 C 7.896401 2.531834 9.738136 0.000000 25 C 2.087147 7.657193 5.202296 8.122606 0.000000 26 C 8.912033 3.017879 11.033328 1.399100 9.211201 27 C 8.141521 3.764935 9.692199 1.398722 8.031983 28 C 9.995365 4.397608 12.129749 2.417551 10.092094 29 C 9.312516 4.943825 10.918384 2.418300 9.024093 30 C 10.181122 5.202204 12.082116 2.792497 10.010491 31 C 11.436394 6.605427 13.347033 4.219188 11.123812 32 H 4.767353 4.221318 4.829448 5.677519 5.908326 33 H 3.238320 3.780975 6.088320 4.662057 3.880037 34 H 2.642336 4.406316 5.187478 5.937520 4.126717 35 H 6.316095 4.846450 5.701642 4.826106 6.494158 36 H 5.972471 5.788611 4.296704 6.344174 6.424798 37 H 6.863825 4.692747 5.909592 5.329499 7.510080 38 H 3.744422 5.590426 5.040340 5.599567 3.221471 39 H 4.668071 7.182956 3.362987 7.318944 4.213313 40 H 4.589985 8.502921 2.156410 9.959656 5.817697 41 H 5.635159 9.353993 2.137022 9.740794 5.274021 42 H 1.077115 6.822362 4.895904 8.238482 3.143558 43 H 7.510341 1.076282 9.768392 2.937898 8.441036 44 H 3.128021 8.504409 5.727346 8.732617 1.077061 45 H 9.000519 2.719317 11.276710 2.156614 9.517913 46 H 7.565239 4.027255 8.792142 2.139464 7.353752 47 H 10.826323 5.055484 13.115514 3.397027 10.980773 48 H 9.686321 5.882192 11.069607 3.398077 9.185540 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060075 7.492661 8.367447 33 H 5.702875 5.016068 6.812671 6.247274 7.051863 34 H 6.926187 6.456188 8.163861 7.768189 8.539978 35 H 6.178244 4.575599 7.103732 5.757286 6.927360 36 H 7.654001 6.268855 8.694869 7.498362 8.630579 37 H 6.517120 5.458907 7.590492 6.699532 7.673558 38 H 6.893225 5.304892 7.759299 6.383258 7.540516 39 H 8.694846 6.926441 9.576413 7.997112 9.269966 40 H 11.122608 10.213017 12.353197 11.537619 12.547791 41 H 11.112820 9.388767 12.037317 10.458735 11.743651 42 H 9.189146 8.637614 10.351356 9.863692 10.662765 43 H 2.908288 4.307748 4.241277 5.305489 5.281415 44 H 9.824017 8.502549 10.603580 9.386990 10.406297 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370127 3.318768 0.000000 34 H 9.909968 2.561310 1.772637 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899763 2.502485 4.719848 4.512908 1.770738 37 H 8.970885 2.478190 4.894800 4.821658 1.768292 38 H 8.713372 4.021779 2.544921 3.482243 3.454396 39 H 10.416468 4.278496 4.487972 4.651810 3.448743 40 H 13.901056 4.516153 6.118425 4.701617 6.456066 41 H 12.881623 5.766058 6.551630 6.204166 5.486911 42 H 11.964015 4.685925 3.630333 2.540553 6.708131 43 H 6.614329 5.154681 4.596262 5.166208 5.904583 44 H 11.432364 6.842598 4.767221 5.174695 7.102939 45 H 4.570285 6.834524 5.858976 6.894100 6.664576 46 H 4.584599 5.546140 4.578390 5.999188 3.685728 47 H 2.667720 8.937572 7.673767 8.976731 8.131241 48 H 2.667347 8.015247 6.766824 8.330702 5.952916 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061704 4.609043 2.381088 0.000000 40 H 4.977734 6.181760 5.966489 4.938706 0.000000 41 H 4.436611 6.201638 4.705817 2.493313 4.286128 42 H 6.206955 6.988947 4.556937 5.337558 4.233854 43 H 6.830304 5.665771 6.565512 8.234415 9.341149 44 H 7.102120 8.264604 3.738354 4.569108 6.585325 45 H 7.989543 6.769649 7.381963 9.192502 11.158731 46 H 5.410875 4.803166 4.449748 5.924767 9.460696 47 H 9.690131 8.521487 8.766996 10.624905 13.251725 48 H 7.718268 7.075724 6.508755 7.981339 11.877494 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392872 7.468857 0.000000 44 H 5.468303 4.156283 9.291931 0.000000 45 H 11.550388 9.158356 2.244354 10.207839 0.000000 46 H 8.378442 8.120523 4.776500 7.796953 4.282069 47 H 13.082083 11.137488 4.688857 11.499844 2.448299 48 H 10.402239 10.322521 6.323704 9.440425 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900745 0.0620330 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064983974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666821993 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 783. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 783. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2883 1146. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000720 -0.000003337 -0.000002045 2 9 0.000000441 -0.000003365 -0.000000699 3 9 0.000000183 0.000000013 -0.000000485 4 8 -0.000000232 0.000001354 0.000000662 5 7 -0.000000256 -0.000001748 0.000002720 6 7 0.000000369 0.000000091 -0.000001401 7 7 -0.000000831 -0.000000008 0.000004018 8 7 -0.000001081 -0.000002042 0.000005036 9 7 -0.000000476 0.000004791 0.000000410 10 6 0.000000056 -0.000000250 -0.000000003 11 6 0.000000436 -0.000000596 -0.000001850 12 6 -0.000000198 -0.000001861 0.000001298 13 6 0.000000152 -0.000000172 -0.000000237 14 6 0.000000611 0.000001006 -0.000003108 15 6 0.000000299 -0.000001004 -0.000001692 16 6 0.000000155 -0.000001756 -0.000000528 17 6 -0.000000242 0.000001402 0.000000059 18 6 0.000000436 -0.000000669 -0.000001272 19 6 0.000000186 -0.000001721 -0.000000717 20 6 -0.000000102 0.000001493 0.000000122 21 6 -0.000000775 -0.000002779 0.000003676 22 6 0.000000542 -0.000002388 -0.000001738 23 6 0.000000109 -0.000000029 -0.000000548 24 6 0.000000242 0.000000471 -0.000000831 25 6 -0.000000998 -0.000000835 0.000005231 26 6 0.000000121 -0.000000182 -0.000001102 27 6 -0.000000140 0.000002270 -0.000000476 28 6 0.000000002 0.000000849 -0.000000375 29 6 -0.000000357 0.000003440 -0.000000445 30 6 -0.000000208 0.000002690 -0.000000147 31 6 0.000000149 0.000004031 -0.000000132 32 1 0.000000637 -0.000001814 -0.000002381 33 1 -0.000000262 -0.000001632 0.000001648 34 1 0.000000035 -0.000003176 0.000000829 35 1 0.000000420 0.000002196 -0.000002587 36 1 0.000000603 0.000001338 -0.000003181 37 1 0.000000905 0.000000728 -0.000004416 38 1 -0.000000521 0.000001433 0.000001924 39 1 -0.000000295 0.000002603 0.000000502 40 1 0.000000401 -0.000002930 -0.000001002 41 1 -0.000000218 0.000002763 0.000000275 42 1 -0.000000414 -0.000004243 0.000003196 43 1 0.000000558 -0.000003397 -0.000001715 44 1 -0.000001378 0.000000420 0.000006236 45 1 0.000000419 -0.000001560 -0.000001403 46 1 -0.000000060 0.000002849 -0.000000584 47 1 0.000000158 0.000000402 -0.000000738 48 1 -0.000000304 0.000004862 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000066 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -3.14D-11 DEPred=-1.16D-11 R= 2.71D+00 Trust test= 2.71D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-7.00084851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33780 0.66220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002313 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 -0.00000 0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 0.00000 -0.00000 2.65775 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 0.00000 -0.00000 2.55152 R8 2.73091 0.00000 -0.00000 0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 R25 2.63089 0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 0.00000 -0.00000 0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 -0.00000 1.98686 A37 2.11709 0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 0.00000 -0.00000 -0.00000 -0.00000 2.12574 A51 2.06683 0.00000 0.00000 -0.00000 0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 0.00000 2.08315 A62 2.13278 0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10056 -0.00000 -0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88953 0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 -0.00000 3.13147 D13 1.97097 -0.00000 -0.00001 0.00000 -0.00001 1.97096 D14 -2.23646 -0.00000 -0.00001 0.00000 -0.00001 -2.23646 D15 -0.16931 -0.00000 -0.00001 0.00000 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 -0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D23 -3.13918 0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 0.00000 -0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 -0.00000 0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84482 -0.00000 -0.00001 -0.00000 -0.00001 1.84481 D64 -1.29074 -0.00000 -0.00001 -0.00000 -0.00001 -1.29075 D65 -2.27492 -0.00000 -0.00001 -0.00000 -0.00001 -2.27493 D66 0.87270 -0.00000 -0.00001 -0.00000 -0.00001 0.87269 D67 -0.18638 -0.00000 -0.00001 -0.00000 -0.00001 -0.18639 D68 2.96124 -0.00000 -0.00001 -0.00000 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00756 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.07005 -0.00000 -0.00003 0.00000 -0.00003 -3.07008 D90 0.07125 -0.00000 -0.00003 0.00000 -0.00003 0.07122 D91 0.07354 -0.00000 -0.00003 0.00000 -0.00003 0.07351 D92 -3.06835 -0.00000 -0.00003 0.00000 -0.00003 -3.06838 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 -0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 -0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.480270D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564428 2.599771 2 9 0 -3.557541 -0.955211 1.729964 3 9 0 -6.923255 -0.957182 -1.512645 4 8 0 -0.782799 0.323027 -1.210283 5 7 0 -2.190482 1.985940 0.815550 6 7 0 1.565191 -1.041340 0.233701 7 7 0 -1.982647 2.729254 -0.292305 8 7 0 -3.806304 3.454630 0.811016 9 7 0 8.667016 0.761016 -1.745552 10 6 0 -1.503979 -0.181566 -0.113331 11 6 0 -0.863018 -1.542979 0.272742 12 6 0 -1.380921 0.814003 1.059681 13 6 0 -2.968599 -0.394081 -0.487068 14 6 0 -0.774500 -2.470704 -0.935653 15 6 0 0.493437 -1.360962 0.887038 16 6 0 -3.929607 -0.773111 0.443005 17 6 0 -3.407211 -0.213332 -1.795955 18 6 0 2.658350 -0.932579 1.061955 19 6 0 -5.260547 -0.969044 0.133870 20 6 0 -4.733953 -0.399438 -2.159451 21 6 0 -3.286283 2.421617 1.449557 22 6 0 2.399020 -1.179756 2.382807 23 6 0 -5.637145 -0.774501 -1.182859 24 6 0 3.955754 -0.572924 0.480567 25 6 0 -2.976693 3.597028 -0.247129 26 6 0 5.120955 -0.528667 1.253762 27 6 0 4.036997 -0.265498 -0.881531 28 6 0 6.333018 -0.185257 0.687644 29 6 0 5.244364 0.078533 -1.459346 30 6 0 6.401081 0.120833 -0.675771 31 6 0 7.651098 0.474177 -1.265733 32 1 0 -1.516350 -1.984674 1.025785 33 1 0 -0.338592 1.115785 1.145185 34 1 0 -1.705203 0.377032 1.998919 35 1 0 -0.101483 -2.047669 -1.677032 36 1 0 -1.756167 -2.607074 -1.386172 37 1 0 -0.393829 -3.444378 -0.632717 38 1 0 -1.026786 1.259151 -1.300721 39 1 0 -2.679458 0.074542 -2.539654 40 1 0 -5.971757 -1.258728 0.891668 41 1 0 -5.066925 -0.258347 -3.176675 42 1 0 -3.653719 1.967970 2.354748 43 1 0 3.073731 -1.158484 3.221077 44 1 0 -3.098699 4.356363 -1.001175 45 1 0 5.086020 -0.768752 2.306802 46 1 0 3.137254 -0.299803 -1.477179 47 1 0 7.227828 -0.154731 1.292009 48 1 0 5.298228 0.315116 -2.512104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433313 0.000000 3 F 8.724049 4.673601 0.000000 4 O 4.518671 4.240064 6.279774 0.000000 5 N 4.941218 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075653 4.858811 7 N 5.852280 4.488334 6.283999 2.841170 1.350205 8 N 7.008601 4.511435 5.880380 4.799393 2.183564 9 N 9.328494 12.824369 15.686395 9.475091 11.222519 10 C 3.786663 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543390 2.883934 6.361715 2.398238 1.445137 13 C 4.970090 2.361557 4.124099 2.411433 2.822548 14 C 3.954065 4.140960 6.358526 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210157 1.351983 3.580555 3.719849 3.282637 17 C 6.197008 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251724 9.921508 4.310582 5.664771 19 C 6.520909 2.334081 2.340032 4.850404 4.315312 20 C 7.351533 4.101266 2.349995 4.127287 4.583657 21 C 5.785893 3.399291 5.780873 4.212631 1.338865 22 C 1.710317 5.996436 10.105885 5.029178 5.791498 23 C 7.462295 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626056 11.066769 5.110341 6.666049 25 C 6.972028 4.996916 6.157736 4.057083 2.083992 26 C 4.692396 8.702011 12.365258 6.453775 7.744183 27 C 4.963133 8.060560 11.000176 4.866711 6.835975 28 C 6.063432 9.975090 13.459789 7.382095 8.796619 29 C 6.277313 9.418803 12.211736 6.037259 8.005640 30 C 6.748423 10.301436 13.394044 7.206575 8.917265 31 C 8.171208 11.689780 14.646553 8.435434 10.172210 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236856 3.872031 7.397232 2.524681 2.072516 34 H 3.184675 2.297470 6.429563 3.339570 2.055345 35 H 4.386798 4.974478 6.910337 2.510428 5.181398 36 H 4.820709 3.960291 5.425582 3.092552 5.111946 37 H 3.909477 4.667686 7.042289 3.831217 5.900321 38 H 5.131444 4.526938 6.302808 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329440 3.892292 40 H 6.938936 2.573578 2.603267 5.817683 4.983142 41 H 8.298885 5.180634 2.589078 4.749571 5.408198 42 H 5.648153 2.990752 5.848342 4.863895 2.123798 43 H 2.442509 6.799890 11.062928 6.058437 6.586797 44 H 7.925258 5.990198 6.566779 4.655633 3.121579 45 H 4.421376 8.664794 12.603427 6.928558 7.922098 46 H 4.892393 7.452221 10.082025 3.978186 6.234259 47 H 6.760356 10.823898 14.448639 8.405942 9.670266 48 H 7.097907 9.901187 12.328110 6.218817 8.363354 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028513 2.251491 0.000000 9 N 7.589588 10.927086 13.014427 0.000000 10 C 3.206157 2.955339 4.401936 10.344165 0.000000 11 C 2.479791 4.452507 5.824840 10.010167 1.553489 12 C 3.578285 2.420356 3.594054 10.432314 1.543457 13 C 4.636130 3.281044 4.147209 11.760339 1.526419 14 C 2.980708 5.377088 6.881298 10.012101 2.539390 15 C 1.295247 4.924603 6.456275 8.845378 2.526141 16 C 5.505320 4.074050 4.245518 12.877042 2.557949 17 C 5.434140 3.598493 4.517689 12.113581 2.540576 18 C 1.375802 6.064807 7.816797 6.845029 4.389795 19 C 6.826850 4.960208 4.705554 14.159885 3.846171 20 C 6.768931 4.565592 4.953589 13.457487 3.829727 21 C 6.083353 2.197314 1.321087 12.483896 3.520766 22 C 2.309349 6.452565 7.902791 7.752271 4.739250 23 C 7.345168 5.140500 5.021262 14.397342 4.310281 24 C 2.448499 6.838590 8.750996 5.378754 5.505866 25 C 6.509560 1.320303 1.352110 12.077425 4.057655 26 C 3.734544 7.966525 9.785633 4.820136 6.773416 27 C 2.820550 6.749210 8.844288 4.820512 5.594604 28 C 4.865298 8.865944 10.773572 3.501916 7.877823 29 C 4.202004 7.785755 9.923062 3.501749 6.886184 30 C 5.056048 8.788504 10.840454 2.586257 7.930811 31 C 6.448516 9.941931 12.019486 1.159565 9.250593 32 H 3.318610 4.916900 5.905594 10.905048 2.132824 33 H 3.018009 2.715249 4.196056 9.464840 2.150607 34 H 3.977845 3.295395 3.911182 11.034103 2.194111 35 H 2.727893 5.317447 7.084587 9.207605 2.809715 36 H 4.013344 5.451994 6.765719 10.959741 2.750784 37 H 3.219166 6.383882 7.831070 10.051002 3.485418 38 H 3.790126 2.022814 4.123746 9.716780 1.926986 39 H 5.191699 3.547340 4.890989 11.394925 2.708208 40 H 7.568736 5.763574 5.187623 15.010928 4.704396 41 H 7.498580 5.172825 5.592588 13.845878 4.699421 42 H 6.386847 3.221634 2.148615 13.041078 3.915776 43 H 3.348707 7.281848 8.626940 7.722482 5.747006 44 H 7.239612 2.096557 2.144263 12.325285 4.891237 45 H 4.094911 8.304063 9.957297 5.620079 7.044851 46 H 2.438928 6.065681 8.218551 5.636988 4.838915 47 H 5.828512 9.780607 11.619419 3.483766 8.844216 48 H 4.828559 7.985405 10.187844 3.483556 7.229856 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065129 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400712 5.861059 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816287 20 C 4.712472 4.803965 2.431742 4.633044 6.126275 21 C 4.793238 2.523257 3.432141 5.994421 5.376860 22 C 3.901948 4.473667 6.137166 4.769692 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919833 5.544280 6.993924 5.289854 3.574054 25 C 5.581896 3.464025 3.998323 6.491617 6.157095 26 C 6.148102 6.641899 8.275837 6.581902 4.716049 27 C 5.193694 5.855550 7.017871 5.293049 4.109099 28 C 7.334745 7.787284 9.377827 7.640365 5.960096 29 C 6.552063 7.126066 8.283806 6.557407 5.490807 30 C 7.512329 8.003240 9.385716 7.633647 6.287953 31 C 8.884030 9.332760 10.683547 8.931516 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687471 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640875 6.466005 41 H 5.587629 5.716928 3.413998 5.323684 6.974751 42 H 4.944647 2.859099 3.758270 6.230447 5.516781 43 H 4.933407 5.329753 7.130526 5.814569 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334657 6.773608 8.533638 6.910561 4.843373 46 H 4.539811 5.300012 6.186327 4.506426 3.702073 47 H 8.272117 8.666198 10.353238 8.623425 6.853540 48 H 7.012049 7.590624 8.540735 6.864693 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410762 4.182215 6.836631 4.138277 4.804065 22 C 6.631720 7.218612 1.368576 7.985680 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715252 1.466499 9.231322 9.083546 25 C 4.525753 4.135584 7.347431 5.119587 4.766202 26 C 9.090090 9.062550 2.502870 10.451012 10.430050 27 C 8.091900 7.500342 2.474430 9.379251 8.864570 28 C 10.282358 10.051921 3.768526 11.633217 11.429334 29 C 9.407761 8.663038 3.750570 10.676558 10.014260 30 C 10.429473 9.877706 4.258803 11.740397 11.245487 31 C 11.772351 11.092340 5.685475 13.067225 12.447949 32 H 2.762485 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631030 5.440120 5.704009 34 H 2.948164 4.200766 4.651191 4.234478 5.202719 35 H 4.557805 3.782430 4.045016 5.573037 4.940564 36 H 3.381294 2.936643 5.318385 4.156242 3.786665 37 H 4.560107 4.568726 4.300796 5.513609 5.517179 38 H 3.949308 2.842514 4.895523 4.994761 4.151075 39 H 3.343298 1.079623 6.517521 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353267 4.695442 7.065884 4.017493 5.210520 43 H 7.544066 8.250244 2.210291 8.889709 9.512422 44 H 5.393288 4.648544 8.085358 5.858488 5.160746 45 H 9.206264 9.448602 2.733143 10.574176 10.794244 46 H 7.338367 6.552794 2.660254 8.577087 7.901349 47 H 11.206764 11.074431 4.640916 12.568369 12.452176 48 H 9.750376 8.750817 4.615148 10.960747 10.063777 21 22 23 24 25 21 C 0.000000 22 C 6.794374 0.000000 23 C 4.761443 8.801032 0.000000 24 C 7.896412 2.531834 9.738138 0.000000 25 C 2.087146 7.657188 5.202295 8.122614 0.000000 26 C 8.912023 3.017878 11.033325 1.399100 9.211185 27 C 8.141560 3.764936 9.692209 1.398722 8.032025 28 C 9.995362 4.397607 12.129749 2.417551 10.092086 29 C 9.312555 4.943826 10.918395 2.418300 9.024137 30 C 10.181142 5.202204 12.082122 2.792498 10.010510 31 C 11.436417 6.605427 13.347040 4.219189 11.123835 32 H 4.767352 4.221318 4.829449 5.677519 5.908326 33 H 3.238321 3.780970 6.088320 4.662066 3.880037 34 H 2.642336 4.406314 5.187477 5.937528 4.126717 35 H 6.316093 4.846451 5.701642 4.826104 6.494156 36 H 5.972466 5.788612 4.296703 6.344173 6.424795 37 H 6.863823 4.692751 5.909591 5.329495 7.510078 38 H 3.744420 5.590420 5.040341 5.599571 3.221469 39 H 4.668062 7.182955 3.362987 7.318947 4.213304 40 H 4.589984 8.502920 2.156410 9.959659 5.817700 41 H 5.635150 9.353993 2.137022 9.740796 5.274014 42 H 1.077115 6.822362 4.895896 8.238494 3.143558 43 H 7.510338 1.076282 9.768391 2.937897 8.441029 44 H 3.128021 8.504403 5.727345 8.732624 1.077061 45 H 9.000488 2.719314 11.276704 2.156614 9.517875 46 H 7.565298 4.027257 8.792158 2.139464 7.353819 47 H 10.826307 5.055482 13.115511 3.397027 10.980751 48 H 9.686378 5.882194 11.069622 3.398078 9.185606 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798952 6.118259 8.060076 7.492660 8.367447 33 H 5.702864 5.016104 6.812667 6.247309 7.051879 34 H 6.926180 6.456214 8.163860 7.768216 8.539991 35 H 6.178251 4.575585 7.103737 5.757274 6.927357 36 H 7.654008 6.268844 8.694874 7.498351 8.630577 37 H 6.517132 5.458884 7.590500 6.699510 7.673551 38 H 6.893214 5.304920 7.759293 6.383286 7.540527 39 H 8.694844 6.926455 9.576413 7.997126 9.269973 40 H 11.122606 10.213026 12.353196 11.537630 12.547796 41 H 11.112818 9.388777 12.037317 10.458746 11.743656 42 H 9.189139 8.637650 10.351355 9.863730 10.662784 43 H 2.908286 4.307749 4.241275 5.305490 5.281415 44 H 9.823999 8.502592 10.603570 9.387036 10.406316 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370146 3.318767 0.000000 34 H 9.909983 2.561311 1.772637 0.000000 35 H 8.162806 3.051400 4.246007 4.686546 0.000000 36 H 9.899760 2.502486 4.719848 4.512908 1.770738 37 H 8.970877 2.478189 4.894801 4.821658 1.768292 38 H 8.713386 4.021779 2.544921 3.482242 3.454396 39 H 10.416476 4.278499 4.487971 4.651809 3.448746 40 H 13.901062 4.516153 6.118426 4.701617 6.456064 41 H 12.881631 5.766061 6.551629 6.204164 5.486913 42 H 11.964038 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154681 4.596257 5.166206 5.904584 44 H 11.432388 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834528 5.858946 6.894079 6.664590 46 H 4.584599 5.546138 4.578447 5.999229 3.685702 47 H 2.667720 8.937574 7.673752 8.976722 8.131250 48 H 2.667347 8.015246 6.766872 8.330738 5.952897 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609047 2.381088 0.000000 40 H 4.977730 6.181756 5.966491 4.938706 0.000000 41 H 4.436613 6.201641 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337549 4.233850 43 H 6.830306 5.665776 6.565505 8.234414 9.341148 44 H 7.102118 8.264602 3.738352 4.569100 6.585329 45 H 7.989557 6.769675 7.381939 9.192494 11.158724 46 H 5.410855 4.803126 4.449798 5.924789 9.460711 47 H 9.690140 8.521502 8.766982 10.624902 13.251722 48 H 7.718251 7.075691 6.508798 7.981360 11.877508 41 42 43 44 45 41 H 0.000000 42 H 6.127828 0.000000 43 H 10.392870 7.468857 0.000000 44 H 5.468296 4.156283 9.291923 0.000000 45 H 11.550382 9.158329 2.244349 10.207798 0.000000 46 H 8.378458 8.120577 4.776503 7.797022 4.282069 47 H 13.082080 11.137475 4.688854 11.499818 2.448299 48 H 10.402255 10.322574 6.323705 9.440495 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900750 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4062097710 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3663935707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2928 322. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1606 751. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000622 -0.000003266 -0.000001991 2 9 0.000000380 -0.000003321 -0.000000913 3 9 0.000000083 0.000000007 -0.000000544 4 8 -0.000000214 0.000001394 0.000000621 5 7 -0.000000643 -0.000001789 0.000003150 6 7 0.000000304 0.000000131 -0.000001328 7 7 -0.000000776 -0.000000263 0.000003945 8 7 -0.000000900 -0.000002222 0.000005078 9 7 -0.000000398 0.000004831 0.000000368 10 6 -0.000000028 -0.000000298 0.000000028 11 6 0.000000419 -0.000000617 -0.000001824 12 6 -0.000000186 -0.000001774 0.000001324 13 6 -0.000000029 -0.000000244 -0.000000078 14 6 0.000000603 0.000001019 -0.000003090 15 6 0.000000501 -0.000001033 -0.000001783 16 6 0.000000267 -0.000001727 -0.000000535 17 6 -0.000000043 0.000001402 0.000000216 18 6 0.000000273 -0.000000656 -0.000001436 19 6 0.000000338 -0.000001692 -0.000000667 20 6 -0.000000119 0.000001511 -0.000000042 21 6 -0.000000476 -0.000002898 0.000003541 22 6 0.000000544 -0.000002489 -0.000001638 23 6 0.000000062 -0.000000081 -0.000000321 24 6 0.000000134 0.000000504 -0.000001061 25 6 -0.000001240 -0.000000404 0.000005189 26 6 0.000000249 -0.000000211 -0.000001007 27 6 0.000000024 0.000002358 -0.000000589 28 6 0.000000154 0.000000919 -0.000000732 29 6 -0.000000186 0.000003457 -0.000000177 30 6 -0.000000177 0.000002744 -0.000000312 31 6 -0.000000316 0.000003874 0.000000113 32 1 0.000000646 -0.000001809 -0.000002384 33 1 -0.000000243 -0.000001634 0.000001647 34 1 0.000000052 -0.000003153 0.000000765 35 1 0.000000416 0.000002198 -0.000002588 36 1 0.000000603 0.000001332 -0.000003186 37 1 0.000000912 0.000000719 -0.000004422 38 1 -0.000000504 0.000001418 0.000001891 39 1 -0.000000272 0.000002604 0.000000451 40 1 0.000000411 -0.000002915 -0.000001025 41 1 -0.000000245 0.000002761 0.000000217 42 1 -0.000000374 -0.000004180 0.000003049 43 1 0.000000607 -0.000003408 -0.000001666 44 1 -0.000001365 0.000000423 0.000006209 45 1 0.000000404 -0.000001632 -0.000001320 46 1 -0.000000064 0.000002882 -0.000000529 47 1 0.000000130 0.000000344 -0.000000720 48 1 -0.000000340 0.000004884 0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000030 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -2.32D-11 DEPred=-2.48D-11 R= 9.35D-01 Trust test= 9.35D-01 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.60971524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65741 0.34259 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 -0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 0.00000 1.93897 A16 1.94820 0.00000 -0.00000 0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 0.00000 1.91278 A20 1.88401 -0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 -0.00000 0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05995 0.00000 -0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 0.00000 2.20751 A48 2.04398 0.00000 -0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 -0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 0.00000 2.12231 A53 2.09405 0.00000 -0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 -0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 0.00000 2.10746 A59 2.25150 0.00000 -0.00000 0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 0.00000 -0.00000 0.00000 -0.00000 2.10901 A73 2.07362 -0.00000 -0.00000 0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 -0.00000 0.00000 2.10055 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 -0.00000 0.00000 -0.00000 2.09526 A84 3.14182 0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 0.00000 -0.00000 -3.13051 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13793 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 -0.00000 3.13147 D13 1.97096 0.00000 0.00000 -0.00000 0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 -0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 -0.00000 0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 -0.00000 0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 -0.00000 0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 0.00000 3.13247 D26 0.01707 0.00000 -0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 -0.00000 0.00000 -3.04001 D49 0.10128 0.00000 0.00000 -0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 0.00000 0.00000 -1.04232 D58 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 -0.00000 0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 0.00000 0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 0.00000 -0.00000 -1.02362 D63 1.84481 0.00000 0.00000 -0.00000 0.00000 1.84482 D64 -1.29075 0.00000 0.00000 -0.00000 0.00000 -1.29074 D65 -2.27493 0.00000 0.00000 -0.00000 0.00000 -2.27493 D66 0.87269 0.00000 0.00000 -0.00000 0.00000 0.87270 D67 -0.18639 0.00000 0.00000 -0.00000 0.00000 -0.18639 D68 2.96124 0.00000 0.00000 -0.00000 0.00000 2.96124 D69 0.00562 0.00000 -0.00000 0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00000 0.00000 -3.13944 D87 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07008 0.00000 0.00001 0.00000 0.00001 -3.07007 D90 0.07122 0.00000 0.00001 0.00000 0.00001 0.07123 D91 0.07351 0.00000 0.00001 0.00000 0.00001 0.07352 D92 -3.06838 0.00000 0.00001 0.00000 0.00001 -3.06837 D93 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13391 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 -0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.458795D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564429 2.599773 2 9 0 -3.557541 -0.955207 1.729965 3 9 0 -6.923255 -0.957182 -1.512644 4 8 0 -0.782798 0.323024 -1.210284 5 7 0 -2.190480 1.985940 0.815547 6 7 0 1.565190 -1.041341 0.233702 7 7 0 -1.982645 2.729252 -0.292309 8 7 0 -3.806301 3.454632 0.811010 9 7 0 8.667013 0.761022 -1.745552 10 6 0 -1.503979 -0.181568 -0.113331 11 6 0 -0.863018 -1.542980 0.272744 12 6 0 -1.380920 0.814004 1.059680 13 6 0 -2.968599 -0.394082 -0.487068 14 6 0 -0.774501 -2.470707 -0.935649 15 6 0 0.493437 -1.360963 0.887041 16 6 0 -3.929607 -0.773109 0.443005 17 6 0 -3.407210 -0.213335 -1.795955 18 6 0 2.658350 -0.932580 1.061956 19 6 0 -5.260547 -0.969043 0.133871 20 6 0 -4.733953 -0.399441 -2.159452 21 6 0 -3.286281 2.421620 1.449553 22 6 0 2.399021 -1.179757 2.382809 23 6 0 -5.637145 -0.774502 -1.182859 24 6 0 3.955753 -0.572924 0.480568 25 6 0 -2.976690 3.597028 -0.247135 26 6 0 5.120957 -0.528680 1.253759 27 6 0 4.036993 -0.265483 -0.881527 28 6 0 6.333020 -0.185269 0.687641 29 6 0 5.244359 0.078549 -1.459343 30 6 0 6.401079 0.120837 -0.675770 31 6 0 7.651096 0.474182 -1.265733 32 1 0 -1.516351 -1.984673 1.025788 33 1 0 -0.338591 1.115785 1.145183 34 1 0 -1.705202 0.377034 1.998918 35 1 0 -0.101484 -2.047674 -1.677029 36 1 0 -1.756168 -2.607078 -1.386168 37 1 0 -0.393830 -3.444381 -0.632711 38 1 0 -1.026785 1.259147 -1.300724 39 1 0 -2.679457 0.074536 -2.539655 40 1 0 -5.971758 -1.258724 0.891669 41 1 0 -5.066924 -0.258352 -3.176675 42 1 0 -3.653717 1.967975 2.354745 43 1 0 3.073731 -1.158485 3.221079 44 1 0 -3.098695 4.356361 -1.001182 45 1 0 5.086025 -0.768778 2.306797 46 1 0 3.137247 -0.299778 -1.477172 47 1 0 7.227832 -0.154753 1.292003 48 1 0 5.298220 0.315144 -2.512098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433315 0.000000 3 F 8.724050 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941220 3.369772 6.040000 2.975038 0.000000 6 N 2.557699 5.337471 8.666632 3.075652 4.858810 7 N 5.852282 4.488333 6.283999 2.841170 1.350205 8 N 7.008604 4.511434 5.880380 4.799393 2.183564 9 N 9.328494 12.824367 15.686393 9.475087 11.222513 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543393 2.883933 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140961 6.358526 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210158 1.351983 3.580555 3.719849 3.282637 17 C 6.197008 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251724 9.921508 4.310581 5.664770 19 C 6.520910 2.334081 2.340032 4.850404 4.315312 20 C 7.351534 4.101266 2.349995 4.127287 4.583657 21 C 5.785896 3.399290 5.780873 4.212631 1.338865 22 C 1.710317 5.996437 10.105885 5.029179 5.791500 23 C 7.462296 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626056 11.066768 5.110340 6.666047 25 C 6.972031 4.996915 6.157737 4.057083 2.083992 26 C 4.692396 8.702013 12.365259 6.453776 7.744188 27 C 4.963133 8.060556 11.000172 4.866704 6.835963 28 C 6.063432 9.975091 13.459789 7.382096 8.796622 29 C 6.277313 9.418799 12.211732 6.037252 8.005628 30 C 6.748423 10.301435 13.394042 7.206572 8.917260 31 C 8.171208 11.689778 14.646551 8.435430 10.172205 32 H 2.788452 2.392096 6.060857 3.295995 4.032918 33 H 3.236858 3.872031 7.397232 2.524681 2.072516 34 H 3.184677 2.297469 6.429563 3.339570 2.055345 35 H 4.386797 4.974478 6.910337 2.510428 5.181398 36 H 4.820708 3.960292 5.425582 3.092552 5.111946 37 H 3.909476 4.667687 7.042289 3.831217 5.900321 38 H 5.131445 4.526938 6.302807 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329440 3.892293 40 H 6.938937 2.573578 2.603267 5.817683 4.983142 41 H 8.298886 5.180633 2.589078 4.749571 5.408199 42 H 5.648155 2.990751 5.848343 4.863895 2.123798 43 H 2.442509 6.799891 11.062928 6.058437 6.586798 44 H 7.925261 5.990197 6.566780 4.655633 3.121579 45 H 4.421376 8.664799 12.603429 6.928562 7.922110 46 H 4.892392 7.452215 10.082020 3.978174 6.234239 47 H 6.760356 10.823900 14.448640 8.405945 9.670273 48 H 7.097906 9.901182 12.328105 6.218807 8.363337 6 7 8 9 10 6 N 0.000000 7 N 5.203959 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589588 10.927079 13.014419 0.000000 10 C 3.206156 2.955339 4.401936 10.344162 0.000000 11 C 2.479791 4.452507 5.824840 10.010166 1.553489 12 C 3.578283 2.420356 3.594054 10.432310 1.543457 13 C 4.636130 3.281044 4.147209 11.760336 1.526419 14 C 2.980709 5.377088 6.881298 10.012102 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074050 4.245518 12.877040 2.557949 17 C 5.434139 3.598494 4.517690 12.113578 2.540576 18 C 1.375802 6.064806 7.816796 6.845029 4.389794 19 C 6.826850 4.960207 4.705554 14.159883 3.846171 20 C 6.768931 4.565593 4.953591 13.457483 3.829727 21 C 6.083351 2.197314 1.321087 12.483890 3.520766 22 C 2.309349 6.452566 7.902792 7.752271 4.739251 23 C 7.345167 5.140500 5.021262 14.397339 4.310281 24 C 2.448499 6.838587 8.750993 5.378753 5.505865 25 C 6.509558 1.320303 1.352110 12.077417 4.057655 26 C 3.734543 7.966530 9.785639 4.820136 6.773418 27 C 2.820550 6.749197 8.844275 4.820512 5.594599 28 C 4.865297 8.865947 10.773575 3.501916 7.877824 29 C 4.202004 7.785741 9.923047 3.501749 6.886179 30 C 5.056048 8.788498 10.840448 2.586257 7.930809 31 C 6.448516 9.941924 12.019479 1.159565 9.250590 32 H 3.318610 4.916900 5.905594 10.905048 2.132824 33 H 3.018007 2.715249 4.196057 9.464835 2.150606 34 H 3.977844 3.295395 3.911182 11.034099 2.194111 35 H 2.727894 5.317447 7.084587 9.207605 2.809715 36 H 4.013344 5.451994 6.765720 10.959742 2.750784 37 H 3.219167 6.383883 7.831071 10.051005 3.485418 38 H 3.790125 2.022814 4.123746 9.716775 1.926986 39 H 5.191698 3.547341 4.890990 11.394922 2.708208 40 H 7.568736 5.763574 5.187623 15.010926 4.704396 41 H 7.498579 5.172826 5.592589 13.845875 4.699421 42 H 6.386846 3.221634 2.148615 13.041072 3.915776 43 H 3.348707 7.281850 8.626941 7.722482 5.747006 44 H 7.239610 2.096557 2.144263 12.325276 4.891237 45 H 4.094910 8.304075 9.957310 5.620079 7.044855 46 H 2.438928 6.065659 8.218530 5.636988 4.838906 47 H 5.828512 9.780614 11.619427 3.483766 8.844218 48 H 4.828559 7.985385 10.187823 3.483556 7.229849 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538416 3.649100 1.392205 3.573096 4.871403 18 C 3.659983 4.400712 5.861058 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816287 20 C 4.712472 4.803965 2.431742 4.633044 6.126275 21 C 4.793238 2.523257 3.432142 5.994421 5.376860 22 C 3.901948 4.473668 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919833 5.544278 6.993923 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148101 6.641903 8.275839 6.581899 4.716049 27 C 5.193693 5.855541 7.017867 5.293053 4.109099 28 C 7.334744 7.787286 9.377828 7.640363 5.960096 29 C 6.552063 7.126057 8.283802 6.557410 5.490807 30 C 7.512328 8.003236 9.385713 7.633648 6.287952 31 C 8.884030 9.332756 10.683544 8.931517 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897207 2.125164 3.560892 4.885710 40 H 5.153939 5.039863 3.415770 5.640875 6.466005 41 H 5.587628 5.716929 3.413998 5.323684 6.974751 42 H 4.944647 2.859099 3.758270 6.230447 5.516781 43 H 4.933407 5.329754 7.130527 5.814568 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334656 6.773617 8.533642 6.910556 4.843372 46 H 4.539811 5.299997 6.186320 4.506434 3.702073 47 H 8.272117 8.666203 10.353240 8.623422 6.853540 48 H 7.012049 7.590611 8.540729 6.864699 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410762 4.182216 6.836630 4.138277 4.804066 22 C 6.631721 7.218612 1.368576 7.985681 8.492369 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715251 1.466499 9.231322 9.083545 25 C 4.525753 4.135585 7.347431 5.119587 4.766203 26 C 9.090091 9.062551 2.502870 10.451014 10.430050 27 C 8.091896 7.500338 2.474430 9.379247 8.864566 28 C 10.282359 10.051921 3.768526 11.633217 11.429334 29 C 9.407757 8.663034 3.750569 10.676555 10.014256 30 C 10.429471 9.877704 4.258803 11.740395 11.245485 31 C 11.772348 11.092337 5.685475 13.067222 12.447946 32 H 2.762486 3.830825 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631029 5.440120 5.704010 34 H 2.948164 4.200766 4.651190 4.234478 5.202719 35 H 4.557805 3.782429 4.045016 5.573037 4.940564 36 H 3.381295 2.936643 5.318385 4.156243 3.786665 37 H 4.560107 4.568726 4.300796 5.513609 5.517179 38 H 3.949307 2.842514 4.895522 4.994760 4.151075 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353267 4.695443 7.065883 4.017493 5.210521 43 H 7.544067 8.250245 2.210291 8.889709 9.512422 44 H 5.393288 4.648545 8.085357 5.858487 5.160747 45 H 9.206267 9.448605 2.733142 10.574179 10.794246 46 H 7.338361 6.552787 2.660254 8.577081 7.901343 47 H 11.206766 11.074432 4.640916 12.568371 12.452177 48 H 9.750370 8.750810 4.615148 10.960741 10.063771 21 22 23 24 25 21 C 0.000000 22 C 6.794375 0.000000 23 C 4.761444 8.801033 0.000000 24 C 7.896409 2.531834 9.738137 0.000000 25 C 2.087146 7.657189 5.202295 8.122611 0.000000 26 C 8.912028 3.017878 11.033326 1.399100 9.211191 27 C 8.141547 3.764935 9.692206 1.398722 8.032011 28 C 9.995365 4.397607 12.129749 2.417551 10.092089 29 C 9.312543 4.943825 10.918391 2.418300 9.024122 30 C 10.181137 5.202204 12.082119 2.792497 10.010504 31 C 11.436411 6.605427 13.347038 4.219189 11.123827 32 H 4.767352 4.221319 4.829449 5.677519 5.908326 33 H 3.238321 3.780972 6.088320 4.662064 3.880037 34 H 2.642337 4.406315 5.187477 5.937527 4.126717 35 H 6.316093 4.846451 5.701642 4.826104 6.494157 36 H 5.972467 5.788612 4.296703 6.344173 6.424796 37 H 6.863823 4.692750 5.909591 5.329496 7.510078 38 H 3.744420 5.590421 5.040341 5.599569 3.221469 39 H 4.668063 7.182955 3.362987 7.318946 4.213306 40 H 4.589984 8.502921 2.156410 9.959658 5.817700 41 H 5.635151 9.353993 2.137023 9.740795 5.274016 42 H 1.077115 6.822363 4.895896 8.238492 3.143558 43 H 7.510340 1.076282 9.768392 2.937897 8.441031 44 H 3.128021 8.504404 5.727346 8.732622 1.077061 45 H 9.000501 2.719315 11.276706 2.156614 9.517888 46 H 7.565278 4.027256 8.792152 2.139464 7.353796 47 H 10.826314 5.055483 13.115512 3.397027 10.980759 48 H 9.686360 5.882193 11.069617 3.398078 9.185584 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798951 6.118259 8.060076 7.492660 8.367447 33 H 5.702869 5.016093 6.812670 6.247298 7.051875 34 H 6.926184 6.456206 8.163862 7.768208 8.539988 35 H 6.178248 4.575589 7.103735 5.757277 6.927357 36 H 7.654005 6.268847 8.694872 7.498354 8.630577 37 H 6.517128 5.458891 7.590497 6.699517 7.673554 38 H 6.893217 5.304910 7.759295 6.383276 7.540523 39 H 8.694844 6.926450 9.576412 7.997121 9.269970 40 H 11.122607 10.213023 12.353197 11.537626 12.547794 41 H 11.112819 9.388773 12.037317 10.458742 11.743654 42 H 9.189143 8.637639 10.351358 9.863719 10.662780 43 H 2.908286 4.307749 4.241275 5.305489 5.281415 44 H 9.824005 8.502577 10.603574 9.387020 10.406310 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370141 3.318767 0.000000 34 H 9.909979 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246006 4.686546 0.000000 36 H 9.899761 2.502486 4.719848 4.512908 1.770738 37 H 8.970880 2.478189 4.894800 4.821658 1.768292 38 H 8.713381 4.021779 2.544921 3.482242 3.454396 39 H 10.416473 4.278498 4.487971 4.651809 3.448746 40 H 13.901060 4.516153 6.118426 4.701617 6.456065 41 H 12.881628 5.766061 6.551629 6.204165 5.486912 42 H 11.964033 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596258 5.166207 5.904584 44 H 11.432380 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834527 5.858957 6.894087 6.664585 46 H 4.584599 5.546139 4.578429 5.999216 3.685710 47 H 2.667720 8.937573 7.673759 8.976726 8.131247 48 H 2.667347 8.015246 6.766857 8.330727 5.952903 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609046 2.381088 0.000000 40 H 4.977730 6.181756 5.966491 4.938706 0.000000 41 H 4.436613 6.201640 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337550 4.233850 43 H 6.830305 5.665775 6.565506 8.234414 9.341149 44 H 7.102118 8.264602 3.738352 4.569101 6.585329 45 H 7.989552 6.769666 7.381946 9.192496 11.158727 46 H 5.410862 4.803139 4.449780 5.924781 9.460706 47 H 9.690137 8.521497 8.766986 10.624903 13.251724 48 H 7.718257 7.075702 6.508783 7.981352 11.877503 41 42 43 44 45 41 H 0.000000 42 H 6.127829 0.000000 43 H 10.392871 7.468859 0.000000 44 H 5.468297 4.156283 9.291925 0.000000 45 H 11.550384 9.158341 2.244350 10.207812 0.000000 46 H 8.378452 8.120559 4.776502 7.796998 4.282069 47 H 13.082081 11.137482 4.688855 11.499827 2.448299 48 H 10.402248 10.322557 6.323705 9.440471 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900748 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063009432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664847430 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2776 2557. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 -0.000003293 -0.000001925 2 9 0.000000348 -0.000003302 -0.000001045 3 9 0.000000026 -0.000000001 -0.000000572 4 8 -0.000000202 0.000001396 0.000000616 5 7 -0.000000831 -0.000001831 0.000003387 6 7 0.000000319 0.000000116 -0.000001237 7 7 -0.000000638 -0.000000398 0.000003991 8 7 -0.000000828 -0.000002309 0.000005061 9 7 -0.000000430 0.000004811 0.000000384 10 6 -0.000000097 -0.000000317 0.000000034 11 6 0.000000386 -0.000000611 -0.000001796 12 6 -0.000000230 -0.000001686 0.000001298 13 6 -0.000000151 -0.000000295 -0.000000003 14 6 0.000000604 0.000001017 -0.000003092 15 6 0.000000625 -0.000000994 -0.000001870 16 6 0.000000334 -0.000001718 -0.000000559 17 6 0.000000093 0.000001409 0.000000349 18 6 0.000000184 -0.000000648 -0.000001597 19 6 0.000000471 -0.000001688 -0.000000603 20 6 -0.000000135 0.000001532 -0.000000142 21 6 -0.000000278 -0.000002963 0.000003421 22 6 0.000000569 -0.000002478 -0.000001625 23 6 0.000000015 -0.000000111 -0.000000214 24 6 0.000000055 0.000000514 -0.000001160 25 6 -0.000001478 -0.000000174 0.000005201 26 6 0.000000216 -0.000000195 -0.000000956 27 6 0.000000075 0.000002337 -0.000000585 28 6 0.000000217 0.000000952 -0.000000683 29 6 -0.000000295 0.000003397 -0.000000166 30 6 -0.000000274 0.000002731 -0.000000354 31 6 -0.000000165 0.000003922 0.000000053 32 1 0.000000661 -0.000001805 -0.000002397 33 1 -0.000000241 -0.000001637 0.000001649 34 1 0.000000070 -0.000003137 0.000000727 35 1 0.000000417 0.000002197 -0.000002587 36 1 0.000000609 0.000001332 -0.000003184 37 1 0.000000914 0.000000717 -0.000004425 38 1 -0.000000493 0.000001408 0.000001877 39 1 -0.000000273 0.000002615 0.000000423 40 1 0.000000405 -0.000002918 -0.000001044 41 1 -0.000000262 0.000002771 0.000000180 42 1 -0.000000353 -0.000004144 0.000002981 43 1 0.000000627 -0.000003409 -0.000001628 44 1 -0.000001344 0.000000416 0.000006199 45 1 0.000000404 -0.000001603 -0.000001283 46 1 -0.000000028 0.000002849 -0.000000509 47 1 0.000000144 0.000000378 -0.000000698 48 1 -0.000000322 0.000004847 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006199 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000398 RMS 0.000000064 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 3.37D-11 DEPred=-4.46D-12 R=-7.55D+00 Trust test=-7.55D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.88605961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87201 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07564 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06682 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10055 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13051 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13793 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00000 -0.00000 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95881 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95813 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93771 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04741 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84482 -0.00000 0.00000 -0.00001 -0.00001 1.84480 D64 -1.29074 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27493 -0.00000 0.00000 -0.00001 -0.00001 -2.27494 D66 0.87270 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18639 -0.00000 0.00000 -0.00001 -0.00001 -0.18640 D68 2.96124 -0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13990 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07007 -0.00000 0.00000 -0.00007 -0.00007 -3.07013 D90 0.07123 -0.00000 0.00000 -0.00007 -0.00007 0.07116 D91 0.07352 -0.00000 0.00000 -0.00007 -0.00007 0.07345 D92 -3.06837 -0.00000 0.00000 -0.00007 -0.00007 -3.06844 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 -0.00001 -0.00001 0.00738 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13391 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14040 D111 3.13458 -0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00122 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000302 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.927645D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746706 -1.564425 2.599760 2 9 0 -3.557538 -0.955228 1.729959 3 9 0 -6.923258 -0.957180 -1.512643 4 8 0 -0.782804 0.323042 -1.210282 5 7 0 -2.190488 1.985937 0.815566 6 7 0 1.565193 -1.041339 0.233691 7 7 0 -1.982655 2.729260 -0.292283 8 7 0 -3.806316 3.454620 0.811042 9 7 0 8.667033 0.760986 -1.745546 10 6 0 -1.503982 -0.181561 -0.113333 11 6 0 -0.863016 -1.542975 0.272729 12 6 0 -1.380925 0.814001 1.059687 13 6 0 -2.968602 -0.394076 -0.487069 14 6 0 -0.774497 -2.470690 -0.935673 15 6 0 0.493439 -1.360960 0.887027 16 6 0 -3.929606 -0.773118 0.443002 17 6 0 -3.407217 -0.213316 -1.795953 18 6 0 2.658351 -0.932575 1.061947 19 6 0 -5.260546 -0.969053 0.133868 20 6 0 -4.733959 -0.399423 -2.159449 21 6 0 -3.286291 2.421605 1.449575 22 6 0 2.399018 -1.179750 2.382799 23 6 0 -5.637148 -0.774498 -1.182859 24 6 0 3.955757 -0.572924 0.480562 25 6 0 -2.976705 3.597031 -0.247102 26 6 0 5.120944 -0.528604 1.253775 27 6 0 4.037019 -0.265567 -0.881550 28 6 0 6.333011 -0.185201 0.687659 29 6 0 5.244388 0.078456 -1.459363 30 6 0 6.401092 0.120818 -0.675770 31 6 0 7.651113 0.474154 -1.265730 32 1 0 -1.516347 -1.984678 1.025769 33 1 0 -0.338596 1.115784 1.145191 34 1 0 -1.705203 0.377022 1.998922 35 1 0 -0.101480 -2.047649 -1.677049 36 1 0 -1.756163 -2.607058 -1.386194 37 1 0 -0.393824 -3.444367 -0.632744 38 1 0 -1.026792 1.259166 -1.300713 39 1 0 -2.679466 0.074566 -2.539652 40 1 0 -5.971754 -1.258745 0.891665 41 1 0 -5.066933 -0.258323 -3.176671 42 1 0 -3.653726 1.967951 2.354763 43 1 0 3.073727 -1.158482 3.221070 44 1 0 -3.098713 4.356370 -1.001142 45 1 0 5.085996 -0.768629 2.306828 46 1 0 3.137286 -0.299919 -1.477212 47 1 0 7.227810 -0.154625 1.292039 48 1 0 5.298266 0.314985 -2.512132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433304 0.000000 3 F 8.724044 4.673601 0.000000 4 O 4.518666 4.240063 6.279775 0.000000 5 N 4.941207 3.369776 6.040000 2.975039 0.000000 6 N 2.557699 5.337472 8.666635 3.075659 4.858819 7 N 5.852269 4.488337 6.284002 2.841171 1.350205 8 N 7.008590 4.511437 5.880376 4.799392 2.183564 9 N 9.328494 12.824377 15.686412 9.475111 11.222547 10 C 3.786658 2.865899 5.650505 1.406421 2.456052 11 C 2.829617 3.119200 6.344860 2.384906 3.809209 12 C 3.543381 2.883935 6.361715 2.398238 1.445137 13 C 4.970084 2.361556 4.124099 2.411433 2.822549 14 C 3.954069 4.140958 6.358528 2.807208 4.993335 15 C 1.743272 4.157591 7.805693 2.977139 4.290721 16 C 5.210150 1.351983 3.580555 3.719849 3.282639 17 C 6.197004 3.606256 3.605016 2.741940 3.624524 18 C 2.533474 6.251721 9.921509 4.310584 5.664773 19 C 6.520902 2.334081 2.340032 4.850405 4.315314 20 C 7.351530 4.101266 2.349996 4.127288 4.583656 21 C 5.785882 3.399293 5.780870 4.212631 1.338865 22 C 1.710317 5.996430 10.105882 5.029176 5.791491 23 C 7.462290 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066774 5.110349 6.666058 25 C 6.972018 4.996919 6.157736 4.057083 2.083992 26 C 4.692394 8.702000 12.365256 6.453767 7.744158 27 C 4.963135 8.060577 11.000194 4.866745 6.836030 28 C 6.063431 9.975083 13.459790 7.382094 8.796604 29 C 6.277315 9.418820 12.211756 6.037293 8.005696 30 C 6.748424 10.301442 13.394056 7.206591 8.917286 31 C 8.171208 11.689787 14.646568 8.435452 10.172236 32 H 2.788452 2.392093 6.060856 3.295995 4.032919 33 H 3.236846 3.872032 7.397232 2.524681 2.072516 34 H 3.184663 2.297471 6.429563 3.339569 2.055344 35 H 4.386800 4.974477 6.910341 2.510428 5.181399 36 H 4.820712 3.960290 5.425583 3.092549 5.111946 37 H 3.909485 4.667682 7.042288 3.831216 5.900322 38 H 5.131437 4.526940 6.302810 0.971615 2.522106 39 H 6.390501 4.478957 4.486537 2.329440 3.892290 40 H 6.938929 2.573578 2.603267 5.817683 4.983144 41 H 8.298882 5.180633 2.589079 4.749572 5.408197 42 H 5.648141 2.990754 5.848338 4.863894 2.123797 43 H 2.442508 6.799883 11.062924 6.058434 6.586789 44 H 7.925248 5.990201 6.566779 4.655633 3.121579 45 H 4.421373 8.664772 12.603416 6.928537 7.922040 46 H 4.892397 7.452251 10.082053 3.978245 6.234352 47 H 6.760353 10.823884 14.448635 8.405932 9.670231 48 H 7.097909 9.901213 12.328140 6.218865 8.363437 6 7 8 9 10 6 N 0.000000 7 N 5.203969 0.000000 8 N 7.028520 2.251491 0.000000 9 N 7.589590 10.927120 13.014463 0.000000 10 C 3.206162 2.955340 4.401934 10.344180 0.000000 11 C 2.479791 4.452508 5.824839 10.010170 1.553489 12 C 3.578291 2.420355 3.594053 10.432334 1.543457 13 C 4.636134 3.281046 4.147207 11.760355 1.526419 14 C 2.980706 5.377088 6.881297 10.012098 2.539390 15 C 1.295247 4.924603 6.456274 8.845380 2.526141 16 C 5.505322 4.074054 4.245518 12.877055 2.557949 17 C 5.434145 3.598494 4.517683 12.113601 2.540576 18 C 1.375802 6.064809 7.816799 6.845030 4.389796 19 C 6.826852 4.960211 4.705553 14.159898 3.846171 20 C 6.768936 4.565593 4.953583 13.457506 3.829728 21 C 6.083359 2.197314 1.321087 12.483926 3.520764 22 C 2.309348 6.452557 7.902784 7.752271 4.739247 23 C 7.345171 5.140503 5.021258 14.397358 4.310282 24 C 2.448500 6.838600 8.751006 5.378754 5.505872 25 C 6.509568 1.320304 1.352110 12.077464 4.057655 26 C 3.734546 7.966498 9.785604 4.820136 6.773408 27 C 2.820550 6.749274 8.844352 4.820512 5.594631 28 C 4.865300 8.865928 10.773555 3.501916 7.877820 29 C 4.202005 7.785820 9.923128 3.501749 6.886211 30 C 5.056050 8.788529 10.840481 2.586257 7.930823 31 C 6.448519 9.941961 12.019519 1.159565 9.250607 32 H 3.318609 4.916901 5.905593 10.905049 2.132824 33 H 3.018017 2.715247 4.196057 9.464861 2.150607 34 H 3.977849 3.295395 3.911182 11.034118 2.194111 35 H 2.727890 5.317448 7.084587 9.207603 2.809716 36 H 4.013342 5.451994 6.765716 10.959739 2.750783 37 H 3.219162 6.383883 7.831069 10.050993 3.485418 38 H 3.790132 2.022816 4.123746 9.716805 1.926986 39 H 5.191706 3.547338 4.890982 11.394947 2.708208 40 H 7.568737 5.763578 5.187624 15.010939 4.704396 41 H 7.498585 5.172825 5.592580 13.845900 4.699421 42 H 6.386853 3.221633 2.148615 13.041104 3.915775 43 H 3.348707 7.281840 8.626932 7.722480 5.747002 44 H 7.239620 2.096558 2.144263 12.325328 4.891237 45 H 4.094914 8.304002 9.957230 5.620079 7.044830 46 H 2.438927 6.065788 8.218654 5.636987 4.838961 47 H 5.828515 9.780569 11.619378 3.483767 8.844206 48 H 4.828559 7.985504 10.187944 3.483556 7.229894 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054123 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166330 3.065130 1.390048 3.838908 4.483976 17 C 3.538417 3.649098 1.392205 3.573099 4.871404 18 C 3.659983 4.400713 5.861060 4.259193 2.213810 19 C 4.436997 4.368968 2.443188 4.850100 5.816286 20 C 4.712473 4.803964 2.431742 4.633047 6.126276 21 C 4.793237 2.523257 3.432139 5.994420 5.376860 22 C 3.901948 4.473661 6.137163 4.769694 2.429281 23 C 5.049914 5.066338 2.783879 5.155923 6.497112 24 C 4.919834 5.544287 6.993929 5.289853 3.574054 25 C 5.581896 3.464024 3.998323 6.491617 6.157095 26 C 6.148104 6.641879 8.275831 6.581915 4.716050 27 C 5.193696 5.855594 7.017895 5.293031 4.109101 28 C 7.334748 7.787273 9.377826 7.640375 5.960097 29 C 6.552066 7.126107 8.283830 6.557390 5.490809 30 C 7.512332 8.003255 9.385728 7.633645 6.287954 31 C 8.884034 9.332779 10.683561 8.931514 7.696382 32 H 1.090418 2.802158 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015115 35 H 2.153200 4.161218 3.517207 1.086993 2.720286 36 H 2.163796 4.222177 2.678754 1.088685 3.432347 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217846 2.427976 2.676911 3.756159 3.736625 39 H 3.718255 3.897205 2.125164 3.560897 4.885713 40 H 5.153938 5.039863 3.415770 5.640874 6.466003 41 H 5.587630 5.716928 3.413998 5.323688 6.974753 42 H 4.944646 2.859099 3.758267 6.230446 5.516781 43 H 4.933406 5.329746 7.130523 5.814571 3.485204 44 H 6.436099 4.443669 4.779952 7.212144 7.011177 45 H 6.334660 6.773562 8.533622 6.910586 4.843374 46 H 4.539813 5.300085 6.186365 4.506391 3.702075 47 H 8.272120 8.666172 10.353230 8.623443 6.853541 48 H 7.012051 7.590685 8.540770 6.864667 6.119594 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743592 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081330 2.420966 0.000000 21 C 3.410762 4.182211 6.836633 4.138276 4.804060 22 C 6.631716 7.218610 1.368576 7.985675 8.492367 23 C 2.357779 2.379791 8.595315 1.383275 1.382085 24 C 7.887994 7.715259 1.466499 9.231325 9.083553 25 C 4.525755 4.135580 7.347434 5.119588 4.766199 26 C 9.090082 9.062548 2.502870 10.451006 10.430048 27 C 8.091919 7.500367 2.474430 9.379268 8.864592 28 C 10.282354 10.051923 3.768526 11.633214 11.429337 29 C 9.407781 8.663065 3.750570 10.676577 10.014285 30 C 10.429482 9.877721 4.258804 11.740406 11.245502 31 C 11.772362 11.092358 5.685476 13.067236 12.447967 32 H 2.762484 3.830826 4.305384 3.980705 4.797049 33 H 4.117812 4.453456 3.631032 5.440121 5.704009 34 H 2.948165 4.200765 4.651190 4.234478 5.202718 35 H 4.557806 3.782434 4.045015 5.573038 4.940569 36 H 3.381294 2.936645 5.318385 4.156242 3.786667 37 H 4.560105 4.568728 4.300796 5.513606 5.517181 38 H 3.949309 2.842514 4.895525 4.994763 4.151076 39 H 3.343298 1.079623 6.517525 3.859899 2.142466 40 H 2.146509 3.859153 8.637945 1.078886 3.402920 41 H 3.828910 2.159413 8.837449 3.391503 1.079593 42 H 3.353267 4.695438 7.065885 4.017491 5.210515 43 H 7.544061 8.250242 2.210291 8.889703 9.512420 44 H 5.393290 4.648541 8.085361 5.858490 5.160744 45 H 9.206246 9.448590 2.733143 10.574160 10.794233 46 H 7.338399 6.552832 2.660255 8.577115 7.901383 47 H 11.206754 11.074427 4.640916 12.568360 12.452173 48 H 9.750405 8.750854 4.615148 10.960775 10.063812 21 22 23 24 25 21 C 0.000000 22 C 6.794366 0.000000 23 C 4.761440 8.801029 0.000000 24 C 7.896420 2.531833 9.738143 0.000000 25 C 2.087146 7.657181 5.202294 8.122626 0.000000 26 C 8.911996 3.017875 11.033322 1.399101 9.211157 27 C 8.141615 3.764938 9.692229 1.398722 8.032092 28 C 9.995345 4.397605 12.129749 2.417551 10.092070 29 C 9.312613 4.943827 10.918416 2.418300 9.024207 30 C 10.181164 5.202203 12.082134 2.792498 10.010539 31 C 11.436444 6.605426 13.347055 4.219189 11.123869 32 H 4.767352 4.221318 4.829449 5.677519 5.908326 33 H 3.238321 3.780964 6.088320 4.662074 3.880036 34 H 2.642337 4.406306 5.187477 5.937532 4.126717 35 H 6.316093 4.846453 5.701645 4.826103 6.494157 36 H 5.972465 5.788614 4.296704 6.344172 6.424794 37 H 6.863821 4.692756 5.909591 5.329493 7.510078 38 H 3.744420 5.590416 5.040343 5.599579 3.221470 39 H 4.668057 7.182955 3.362987 7.318957 4.213299 40 H 4.589985 8.502915 2.156410 9.959661 5.817703 41 H 5.635144 9.353992 2.137023 9.740804 5.274010 42 H 1.077115 6.822354 4.895892 8.238501 3.143558 43 H 7.510330 1.076282 9.768387 2.937897 8.441022 44 H 3.128021 8.504396 5.727345 8.732637 1.077061 45 H 9.000427 2.719309 11.276692 2.156615 9.517809 46 H 7.565389 4.027261 8.792188 2.139464 7.353929 47 H 10.826269 5.055479 13.115506 3.397027 10.980710 48 H 9.686464 5.882195 11.069653 3.398077 9.185713 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798954 6.118258 8.060078 7.492659 8.367448 33 H 5.702839 5.016155 6.812653 6.247356 7.051897 34 H 6.926160 6.456249 8.163847 7.768249 8.540002 35 H 6.178263 4.575566 7.103748 5.757258 6.927355 36 H 7.654019 6.268828 8.694883 7.498337 8.630575 37 H 6.517154 5.458850 7.590516 6.699479 7.673544 38 H 6.893198 5.304968 7.759286 6.383333 7.540547 39 H 8.694843 6.926482 9.576417 7.997156 9.269991 40 H 11.122598 10.213042 12.353192 11.537647 12.547803 41 H 11.112819 9.388800 12.037322 10.458772 11.743673 42 H 9.189112 8.637700 10.351339 9.863781 10.662804 43 H 2.908280 4.307752 4.241271 5.305491 5.281414 44 H 9.823970 8.502662 10.603553 9.387111 10.406347 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386998 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141630 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764176 0.000000 33 H 8.370166 3.318768 0.000000 34 H 9.909997 2.561312 1.772637 0.000000 35 H 8.162804 3.051400 4.246006 4.686546 0.000000 36 H 9.899759 2.502486 4.719848 4.512908 1.770738 37 H 8.970868 2.478188 4.894801 4.821659 1.768292 38 H 8.713409 4.021779 2.544920 3.482242 3.454396 39 H 10.416497 4.278500 4.487970 4.651808 3.448753 40 H 13.901072 4.516151 6.118426 4.701618 6.456065 41 H 12.881650 5.766062 6.551628 6.204164 5.486919 42 H 11.964061 4.685924 3.630336 2.540555 6.708129 43 H 6.614328 5.154680 4.596250 5.166197 5.904586 44 H 11.432426 6.842598 4.767220 5.174695 7.102937 45 H 4.570285 6.834532 5.858892 6.894035 6.664614 46 H 4.584599 5.546136 4.578533 5.999288 3.685662 47 H 2.667720 8.937576 7.673721 8.976695 8.131267 48 H 2.667347 8.015244 6.766942 8.330788 5.952870 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935350 4.792707 0.000000 39 H 3.061709 4.609050 2.381087 0.000000 40 H 4.977730 6.181753 5.966494 4.938706 0.000000 41 H 4.436616 6.201643 4.705819 2.493313 4.286128 42 H 6.206948 6.988944 4.556935 5.337544 4.233849 43 H 6.830308 5.665781 6.565501 8.234413 9.341141 44 H 7.102115 8.264601 3.738352 4.569094 6.585333 45 H 7.989580 6.769719 7.381902 9.192484 11.158707 46 H 5.410825 4.803063 4.449881 5.924831 9.460737 47 H 9.690156 8.521531 8.766962 10.624900 13.251712 48 H 7.718228 7.075642 6.508869 7.981401 11.877534 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392869 7.468848 0.000000 44 H 5.468291 4.156282 9.291916 0.000000 45 H 11.550374 9.158270 2.244337 10.207730 0.000000 46 H 8.378491 8.120659 4.776508 7.797138 4.282070 47 H 13.082080 11.137438 4.688847 11.499775 2.448298 48 H 10.402291 10.322651 6.323708 9.440611 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473661 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900758 0.0620327 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4057467025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3659305048 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3313 1615. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1296 812. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000718 -0.000003063 -0.000002096 2 9 0.000000474 -0.000003405 -0.000000499 3 9 0.000000203 0.000000019 -0.000000486 4 8 -0.000000279 0.000001419 0.000000593 5 7 -0.000000284 -0.000001532 0.000002479 6 7 0.000000240 0.000000207 -0.000001508 7 7 -0.000001139 -0.000000008 0.000003706 8 7 -0.000001067 -0.000001998 0.000005038 9 7 -0.000000455 0.000004822 0.000000401 10 6 0.000000132 -0.000000284 0.000000086 11 6 0.000000531 -0.000000668 -0.000001923 12 6 -0.000000022 -0.000001973 0.000001436 13 6 0.000000345 -0.000000081 -0.000000348 14 6 0.000000590 0.000001043 -0.000003066 15 6 0.000000286 -0.000001190 -0.000001670 16 6 0.000000188 -0.000001706 -0.000000495 17 6 -0.000000419 0.000001383 -0.000000111 18 6 0.000000486 -0.000000607 -0.000001086 19 6 -0.000000141 -0.000001739 -0.000000883 20 6 -0.000000038 0.000001466 0.000000228 21 6 -0.000000948 -0.000002911 0.000004000 22 6 0.000000541 -0.000002612 -0.000001663 23 6 0.000000275 0.000000013 -0.000000594 24 6 0.000000373 0.000000493 -0.000000733 25 6 -0.000000562 -0.000000922 0.000005247 26 6 0.000000224 -0.000000204 -0.000001160 27 6 -0.000000211 0.000002306 -0.000000456 28 6 -0.000000139 0.000000822 -0.000000594 29 6 -0.000000057 0.000003536 -0.000000375 30 6 -0.000000013 0.000002741 -0.000000108 31 6 -0.000000161 0.000003911 -0.000000004 32 1 0.000000597 -0.000001837 -0.000002319 33 1 -0.000000254 -0.000001636 0.000001639 34 1 0.000000006 -0.000003212 0.000000882 35 1 0.000000400 0.000002200 -0.000002582 36 1 0.000000584 0.000001326 -0.000003199 37 1 0.000000909 0.000000728 -0.000004422 38 1 -0.000000529 0.000001462 0.000001914 39 1 -0.000000288 0.000002586 0.000000527 40 1 0.000000436 -0.000002922 -0.000000961 41 1 -0.000000199 0.000002744 0.000000347 42 1 -0.000000479 -0.000004290 0.000003209 43 1 0.000000534 -0.000003428 -0.000001783 44 1 -0.000001415 0.000000464 0.000006206 45 1 0.000000396 -0.000001620 -0.000001456 46 1 -0.000000163 0.000002897 -0.000000617 47 1 0.000000137 0.000000338 -0.000000758 48 1 -0.000000347 0.000004922 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000094 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 4.05D-11 DEPred=-1.93D-11 R=-2.10D+00 Trust test=-2.10D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-1.03891441D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37594 0.62406 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 -0.00000 0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87201 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 -0.00000 0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 -0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07564 -0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A51 2.06682 0.00000 0.00000 -0.00000 0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 0.00000 2.21586 A57 1.92422 0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 0.00000 -0.00000 2.10901 A73 2.07362 0.00000 -0.00000 -0.00000 -0.00000 2.07362 A74 2.10055 0.00000 0.00000 -0.00000 0.00000 2.10055 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 0.00000 -0.00000 2.09526 A84 3.14182 0.00000 -0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13051 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 -0.00000 0.00000 -0.00000 3.13793 D5 -2.88953 -0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23647 -0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13919 -0.00000 0.00000 -0.00000 0.00000 -3.13919 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 -0.00000 0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 -0.00000 0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 -0.00000 0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 -0.00000 0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 -0.00000 0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 0.00000 -0.00000 -2.95881 D38 -0.90941 0.00000 -0.00000 0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04001 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95813 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93771 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D59 1.04741 -0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 -0.00000 -0.00000 1.07045 D62 -1.02361 0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84480 0.00000 0.00001 0.00000 0.00001 1.84481 D64 -1.29075 0.00000 0.00001 0.00000 0.00001 -1.29075 D65 -2.27494 0.00000 0.00001 0.00000 0.00001 -2.27493 D66 0.87269 0.00000 0.00001 0.00000 0.00001 0.87269 D67 -0.18640 0.00000 0.00001 0.00000 0.00001 -0.18639 D68 2.96123 0.00000 0.00001 0.00000 0.00001 2.96123 D69 0.00562 -0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 -0.00000 0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00000 0.00000 -3.13944 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07013 0.00000 0.00004 -0.00000 0.00004 -3.07009 D90 0.07116 0.00000 0.00004 -0.00000 0.00004 0.07120 D91 0.07345 0.00000 0.00004 -0.00000 0.00004 0.07349 D92 -3.06844 0.00000 0.00004 -0.00000 0.00004 -3.06840 D93 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00738 0.00000 0.00000 -0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 -0.00000 0.00000 -3.13391 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14040 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 -0.00000 -0.00000 3.13458 D112 -0.00411 -0.00000 -0.00000 0.00000 -0.00000 -0.00411 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00122 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.276405D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746707 -1.564428 2.599767 2 9 0 -3.557540 -0.955214 1.729963 3 9 0 -6.923256 -0.957181 -1.512643 4 8 0 -0.782801 0.323030 -1.210284 5 7 0 -2.190483 1.985939 0.815553 6 7 0 1.565191 -1.041340 0.233698 7 7 0 -1.982650 2.729254 -0.292301 8 7 0 -3.806305 3.454629 0.811024 9 7 0 8.667021 0.761010 -1.745548 10 6 0 -1.503980 -0.181565 -0.113332 11 6 0 -0.863017 -1.542978 0.272738 12 6 0 -1.380921 0.814003 1.059681 13 6 0 -2.968600 -0.394080 -0.487068 14 6 0 -0.774500 -2.470701 -0.935659 15 6 0 0.493438 -1.360962 0.887035 16 6 0 -3.929606 -0.773112 0.443004 17 6 0 -3.407213 -0.213329 -1.795954 18 6 0 2.658350 -0.932578 1.061952 19 6 0 -5.260547 -0.969046 0.133871 20 6 0 -4.733956 -0.399435 -2.159450 21 6 0 -3.286283 2.421615 1.449562 22 6 0 2.399020 -1.179756 2.382805 23 6 0 -5.637146 -0.774500 -1.182858 24 6 0 3.955754 -0.572924 0.480566 25 6 0 -2.976695 3.597029 -0.247122 26 6 0 5.120951 -0.528651 1.253766 27 6 0 4.037003 -0.265514 -0.881536 28 6 0 6.333016 -0.185243 0.687648 29 6 0 5.244370 0.078515 -1.459350 30 6 0 6.401084 0.120830 -0.675770 31 6 0 7.651102 0.474172 -1.265731 32 1 0 -1.516350 -1.984675 1.025781 33 1 0 -0.338592 1.115785 1.145184 34 1 0 -1.705201 0.377030 1.998919 35 1 0 -0.101483 -2.047665 -1.677037 36 1 0 -1.756166 -2.607071 -1.386178 37 1 0 -0.393828 -3.444376 -0.632724 38 1 0 -1.026789 1.259153 -1.300721 39 1 0 -2.679461 0.074546 -2.539654 40 1 0 -5.971756 -1.258731 0.891669 41 1 0 -5.066928 -0.258343 -3.176673 42 1 0 -3.653718 1.967967 2.354753 43 1 0 3.073730 -1.158485 3.221075 44 1 0 -3.098702 4.356365 -1.001167 45 1 0 5.086014 -0.768722 2.306809 46 1 0 3.137262 -0.299831 -1.477187 47 1 0 7.227823 -0.154704 1.292018 48 1 0 5.298238 0.315085 -2.512110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433310 0.000000 3 F 8.724047 4.673601 0.000000 4 O 4.518671 4.240064 6.279774 0.000000 5 N 4.941215 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337471 8.666633 3.075655 4.858812 7 N 5.852278 4.488333 6.283999 2.841170 1.350205 8 N 7.008598 4.511435 5.880381 4.799393 2.183564 9 N 9.328494 12.824370 15.686401 9.475097 11.222525 10 C 3.786662 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543388 2.883933 6.361715 2.398238 1.445137 13 C 4.970088 2.361557 4.124099 2.411433 2.822548 14 C 3.954066 4.140960 6.358527 2.807208 4.993334 15 C 1.743272 4.157593 7.805693 2.977140 4.290721 16 C 5.210155 1.351983 3.580555 3.719849 3.282637 17 C 6.197006 3.606256 3.605016 2.741939 3.624525 18 C 2.533474 6.251722 9.921508 4.310583 5.664771 19 C 6.520906 2.334081 2.340032 4.850404 4.315312 20 C 7.351532 4.101266 2.349996 4.127287 4.583657 21 C 5.785890 3.399291 5.780874 4.212632 1.338865 22 C 1.710317 5.996434 10.105884 5.029178 5.791496 23 C 7.462293 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626056 11.066771 5.110344 6.666050 25 C 6.972026 4.996915 6.157737 4.057084 2.083992 26 C 4.692395 8.702007 12.365258 6.453774 7.744176 27 C 4.963133 8.060564 11.000181 4.866720 6.835987 28 C 6.063432 9.975087 13.459789 7.382096 8.796614 29 C 6.277313 9.418807 12.211742 6.037268 8.005653 30 C 6.748423 10.301437 13.394048 7.206580 8.917269 31 C 8.171208 11.689781 14.646558 8.435439 10.172216 32 H 2.788452 2.392095 6.060856 3.295995 4.032918 33 H 3.236854 3.872031 7.397232 2.524681 2.072516 34 H 3.184671 2.297470 6.429563 3.339570 2.055344 35 H 4.386798 4.974478 6.910338 2.510427 5.181398 36 H 4.820709 3.960292 5.425583 3.092551 5.111946 37 H 3.909479 4.667686 7.042289 3.831217 5.900321 38 H 5.131443 4.526938 6.302808 0.971615 2.522106 39 H 6.390502 4.478958 4.486537 2.329440 3.892292 40 H 6.938933 2.573578 2.603267 5.817683 4.983142 41 H 8.298884 5.180633 2.589078 4.749571 5.408198 42 H 5.648149 2.990752 5.848344 4.863895 2.123798 43 H 2.442509 6.799887 11.062926 6.058437 6.586795 44 H 7.925256 5.990198 6.566780 4.655634 3.121579 45 H 4.421375 8.664788 12.603424 6.928553 7.922083 46 H 4.892394 7.452228 10.082033 3.978201 6.234281 47 H 6.760355 10.823893 14.448638 8.405941 9.670256 48 H 7.097908 9.901194 12.328119 6.218829 8.363374 6 7 8 9 10 6 N 0.000000 7 N 5.203963 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589589 10.927094 13.014434 0.000000 10 C 3.206158 2.955339 4.401936 10.344169 0.000000 11 C 2.479791 4.452507 5.824841 10.010168 1.553489 12 C 3.578285 2.420356 3.594053 10.432318 1.543457 13 C 4.636131 3.281044 4.147210 11.760343 1.526419 14 C 2.980708 5.377088 6.881299 10.012102 2.539390 15 C 1.295247 4.924603 6.456274 8.845378 2.526141 16 C 5.505321 4.074050 4.245519 12.877046 2.557949 17 C 5.434142 3.598493 4.517690 12.113587 2.540576 18 C 1.375802 6.064808 7.816797 6.845029 4.389795 19 C 6.826851 4.960207 4.705556 14.159888 3.846171 20 C 6.768933 4.565592 4.953591 13.457493 3.829727 21 C 6.083353 2.197314 1.321087 12.483902 3.520766 22 C 2.309349 6.452564 7.902788 7.752271 4.739250 23 C 7.345169 5.140500 5.021263 14.397347 4.310281 24 C 2.448500 6.838593 8.750997 5.378754 5.505867 25 C 6.509562 1.320304 1.352110 12.077434 4.057656 26 C 3.734544 7.966519 9.785624 4.820137 6.773414 27 C 2.820550 6.749226 8.844303 4.820512 5.594611 28 C 4.865298 8.865940 10.773566 3.501916 7.877822 29 C 4.202004 7.785771 9.923077 3.501749 6.886191 30 C 5.056049 8.788510 10.840459 2.586257 7.930814 31 C 6.448517 9.941938 12.019493 1.159565 9.250597 32 H 3.318610 4.916900 5.905594 10.905048 2.132824 33 H 3.018010 2.715248 4.196056 9.464843 2.150606 34 H 3.977844 3.295395 3.911182 11.034105 2.194111 35 H 2.727893 5.317447 7.084588 9.207606 2.809715 36 H 4.013344 5.451993 6.765720 10.959742 2.750784 37 H 3.219165 6.383882 7.831071 10.051001 3.485418 38 H 3.790128 2.022815 4.123747 9.716787 1.926986 39 H 5.191701 3.547340 4.890990 11.394932 2.708208 40 H 7.568736 5.763574 5.187624 15.010931 4.704396 41 H 7.498581 5.172825 5.592590 13.845886 4.699421 42 H 6.386847 3.221633 2.148615 13.041082 3.915777 43 H 3.348707 7.281847 8.626937 7.722481 5.747005 44 H 7.239614 2.096558 2.144263 12.325296 4.891237 45 H 4.094912 8.304048 9.957278 5.620079 7.044846 46 H 2.438928 6.065707 8.218576 5.636988 4.838927 47 H 5.828513 9.780598 11.619407 3.483767 8.844213 48 H 4.828559 7.985430 10.187867 3.483556 7.229866 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054123 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065129 1.390048 3.838909 4.483977 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400712 5.861059 4.259193 2.213810 19 C 4.436997 4.368968 2.443189 4.850101 5.816287 20 C 4.712472 4.803965 2.431742 4.633044 6.126275 21 C 4.793238 2.523257 3.432142 5.994422 5.376859 22 C 3.901948 4.473666 6.137166 4.769692 2.429281 23 C 5.049914 5.066338 2.783879 5.155923 6.497111 24 C 4.919833 5.544281 6.993925 5.289854 3.574054 25 C 5.581897 3.464025 3.998324 6.491618 6.157095 26 C 6.148102 6.641893 8.275836 6.581905 4.716049 27 C 5.193694 5.855560 7.017878 5.293046 4.109100 28 C 7.334746 7.787280 9.377827 7.640368 5.960096 29 C 6.552064 7.126075 8.283813 6.557404 5.490808 30 C 7.512330 8.003242 9.385719 7.633648 6.287953 31 C 8.884032 9.332764 10.683551 8.931517 7.696381 32 H 1.090418 2.802158 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169268 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015115 35 H 2.153199 4.161218 3.517205 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687471 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756159 3.736625 39 H 3.718253 3.897207 2.125164 3.560893 4.885711 40 H 5.153939 5.039863 3.415770 5.640875 6.466004 41 H 5.587629 5.716928 3.413998 5.323685 6.974752 42 H 4.944647 2.859099 3.758271 6.230448 5.516780 43 H 4.933407 5.329751 7.130525 5.814569 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334658 6.773595 8.533634 6.910567 4.843373 46 H 4.539812 5.300029 6.186337 4.506419 3.702074 47 H 8.272118 8.666190 10.353236 8.623430 6.853540 48 H 7.012050 7.590638 8.540745 6.864688 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743590 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081328 2.420966 0.000000 21 C 3.410763 4.182216 6.836630 4.138278 4.804066 22 C 6.631719 7.218611 1.368576 7.985678 8.492368 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715254 1.466499 9.231323 9.083548 25 C 4.525754 4.135584 7.347432 5.119587 4.766203 26 C 9.090088 9.062550 2.502870 10.451010 10.430050 27 C 8.091905 7.500349 2.474430 9.379255 8.864576 28 C 10.282357 10.051922 3.768526 11.633216 11.429336 29 C 9.407766 8.663046 3.750570 10.676563 10.014268 30 C 10.429475 9.877711 4.258803 11.740399 11.245492 31 C 11.772353 11.092346 5.685476 13.067228 12.447955 32 H 2.762485 3.830825 4.305384 3.980706 4.797048 33 H 4.117811 4.453457 3.631030 5.440120 5.704009 34 H 2.948165 4.200766 4.651189 4.234478 5.202719 35 H 4.557806 3.782431 4.045016 5.573038 4.940566 36 H 3.381295 2.936643 5.318385 4.156243 3.786665 37 H 4.560107 4.568726 4.300796 5.513609 5.517179 38 H 3.949308 2.842513 4.895524 4.994761 4.151075 39 H 3.343298 1.079623 6.517522 3.859900 2.142466 40 H 2.146509 3.859153 8.637945 1.078886 3.402920 41 H 3.828910 2.159413 8.837446 3.391502 1.079593 42 H 3.353269 4.695444 7.065882 4.017494 5.210522 43 H 7.544064 8.250244 2.210291 8.889706 9.512421 44 H 5.393289 4.648545 8.085359 5.858488 5.160747 45 H 9.206258 9.448599 2.733143 10.574171 10.794241 46 H 7.338376 6.552805 2.660255 8.577094 7.901359 47 H 11.206761 11.074430 4.640916 12.568366 12.452176 48 H 9.750384 8.750827 4.615148 10.960754 10.063787 21 22 23 24 25 21 C 0.000000 22 C 6.794371 0.000000 23 C 4.761444 8.801031 0.000000 24 C 7.896412 2.531833 9.738140 0.000000 25 C 2.087146 7.657186 5.202295 8.122617 0.000000 26 C 8.912014 3.017877 11.033324 1.399100 9.211177 27 C 8.141572 3.764936 9.692215 1.398722 8.032041 28 C 9.995356 4.397606 12.129749 2.417551 10.092082 29 C 9.312568 4.943826 10.918401 2.418300 9.024154 30 C 10.181145 5.202203 12.082125 2.792498 10.010517 31 C 11.436422 6.605427 13.347045 4.219189 11.123843 32 H 4.767353 4.221318 4.829449 5.677519 5.908326 33 H 3.238321 3.780969 6.088320 4.662067 3.880036 34 H 2.642337 4.406311 5.187477 5.937527 4.126717 35 H 6.316094 4.846452 5.701643 4.826105 6.494157 36 H 5.972467 5.788612 4.296703 6.344173 6.424796 37 H 6.863823 4.692752 5.909592 5.329495 7.510079 38 H 3.744421 5.590421 5.040341 5.599574 3.221470 39 H 4.668063 7.182955 3.362987 7.318950 4.213305 40 H 4.589985 8.502918 2.156410 9.959659 5.817701 41 H 5.635151 9.353993 2.137023 9.740799 5.274015 42 H 1.077115 6.822359 4.895897 8.238493 3.143558 43 H 7.510335 1.076282 9.768390 2.937897 8.441028 44 H 3.128021 8.504401 5.727346 8.732627 1.077061 45 H 9.000471 2.719313 11.276700 2.156614 9.517858 46 H 7.565319 4.027258 8.792166 2.139464 7.353846 47 H 10.826295 5.055481 13.115510 3.397027 10.980740 48 H 9.686398 5.882194 11.069631 3.398077 9.185632 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447013 2.446711 1.426692 32 H 6.798952 6.118259 8.060076 7.492660 8.367448 33 H 5.702857 5.016115 6.812662 6.247318 7.051882 34 H 6.926173 6.456221 8.163854 7.768222 8.539992 35 H 6.178254 4.575582 7.103741 5.757271 6.927358 36 H 7.654011 6.268841 8.694877 7.498349 8.630577 37 H 6.517138 5.458876 7.590505 6.699503 7.673550 38 H 6.893211 5.304933 7.759292 6.383298 7.540533 39 H 8.694844 6.926463 9.576415 7.997135 9.269979 40 H 11.122603 10.213030 12.353195 11.537634 12.547798 41 H 11.112819 9.388784 12.037319 10.458754 11.743662 42 H 9.189129 8.637661 10.351348 9.863740 10.662787 43 H 2.908284 4.307750 4.241273 5.305490 5.281414 44 H 9.823992 8.502609 10.603566 9.387054 10.406324 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764176 0.000000 33 H 8.370149 3.318768 0.000000 34 H 9.909984 2.561311 1.772637 0.000000 35 H 8.162806 3.051400 4.246006 4.686546 0.000000 36 H 9.899761 2.502486 4.719848 4.512908 1.770738 37 H 8.970876 2.478189 4.894801 4.821658 1.768292 38 H 8.713392 4.021779 2.544921 3.482242 3.454396 39 H 10.416483 4.278498 4.487971 4.651809 3.448747 40 H 13.901065 4.516152 6.118426 4.701617 6.456065 41 H 12.881637 5.766060 6.551629 6.204165 5.486914 42 H 11.964041 4.685925 3.630335 2.540554 6.708130 43 H 6.614328 5.154681 4.596256 5.166203 5.904585 44 H 11.432398 6.842598 4.767221 5.174695 7.102938 45 H 4.570285 6.834528 5.858932 6.894066 6.664596 46 H 4.584599 5.546138 4.578467 5.999242 3.685693 47 H 2.667720 8.937574 7.673744 8.976713 8.131255 48 H 2.667347 8.015246 6.766888 8.330749 5.952891 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792708 0.000000 39 H 3.061707 4.609047 2.381087 0.000000 40 H 4.977731 6.181756 5.966491 4.938706 0.000000 41 H 4.436614 6.201641 4.705818 2.493313 4.286128 42 H 6.206951 6.988946 4.556936 5.337550 4.233851 43 H 6.830306 5.665776 6.565506 8.234414 9.341145 44 H 7.102118 8.264603 3.738352 4.569101 6.585329 45 H 7.989563 6.769686 7.381931 9.192492 11.158719 46 H 5.410849 4.803111 4.449819 5.924800 9.460718 47 H 9.690145 8.521510 8.766978 10.624902 13.251719 48 H 7.718247 7.075680 6.508816 7.981372 11.877515 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392870 7.468853 0.000000 44 H 5.468297 4.156283 9.291922 0.000000 45 H 11.550381 9.158312 2.244345 10.207781 0.000000 46 H 8.378467 8.120596 4.776504 7.797051 4.282069 47 H 13.082081 11.137463 4.688852 11.499807 2.448299 48 H 10.402266 10.322591 6.323706 9.440524 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900752 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4060852324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3662690345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1613 989. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.39D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000686 -0.000003242 -0.000002040 2 9 0.000000405 -0.000003338 -0.000000820 3 9 0.000000128 0.000000010 -0.000000522 4 8 -0.000000216 0.000001373 0.000000627 5 7 -0.000000558 -0.000001707 0.000002980 6 7 0.000000274 0.000000136 -0.000001445 7 7 -0.000000829 -0.000000152 0.000003889 8 7 -0.000000976 -0.000002216 0.000005114 9 7 -0.000000375 0.000004830 0.000000361 10 6 0.000000027 -0.000000282 0.000000022 11 6 0.000000457 -0.000000636 -0.000001876 12 6 -0.000000152 -0.000001843 0.000001349 13 6 0.000000064 -0.000000207 -0.000000135 14 6 0.000000606 0.000001022 -0.000003097 15 6 0.000000410 -0.000001052 -0.000001691 16 6 0.000000205 -0.000001744 -0.000000507 17 6 -0.000000152 0.000001404 0.000000110 18 6 0.000000343 -0.000000659 -0.000001296 19 6 0.000000248 -0.000001704 -0.000000713 20 6 -0.000000112 0.000001498 0.000000036 21 6 -0.000000634 -0.000002868 0.000003674 22 6 0.000000502 -0.000002498 -0.000001613 23 6 0.000000101 -0.000000057 -0.000000404 24 6 0.000000212 0.000000504 -0.000000988 25 6 -0.000001039 -0.000000569 0.000005179 26 6 0.000000265 -0.000000195 -0.000001007 27 6 -0.000000012 0.000002344 -0.000000619 28 6 0.000000089 0.000000929 -0.000000759 29 6 -0.000000082 0.000003459 -0.000000193 30 6 -0.000000085 0.000002762 -0.000000327 31 6 -0.000000437 0.000003846 0.000000160 32 1 0.000000629 -0.000001813 -0.000002366 33 1 -0.000000242 -0.000001629 0.000001646 34 1 0.000000040 -0.000003167 0.000000792 35 1 0.000000408 0.000002196 -0.000002580 36 1 0.000000601 0.000001334 -0.000003184 37 1 0.000000909 0.000000726 -0.000004419 38 1 -0.000000515 0.000001437 0.000001908 39 1 -0.000000274 0.000002604 0.000000472 40 1 0.000000418 -0.000002920 -0.000001014 41 1 -0.000000232 0.000002762 0.000000246 42 1 -0.000000384 -0.000004196 0.000003066 43 1 0.000000587 -0.000003410 -0.000001701 44 1 -0.000001380 0.000000443 0.000006201 45 1 0.000000394 -0.000001605 -0.000001349 46 1 -0.000000089 0.000002863 -0.000000551 47 1 0.000000121 0.000000363 -0.000000714 48 1 -0.000000353 0.000004862 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000017 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -7.50D-11 DEPred=-3.28D-11 R= 2.29D+00 Trust test= 2.29D+00 RLast= 8.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.13037447D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13051 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00463 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13919 0.00000 0.00000 -0.00000 -0.00000 -3.13919 D24 -0.00384 -0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84481 -0.00000 0.00000 -0.00000 -0.00000 1.84481 D64 -1.29075 -0.00000 0.00000 -0.00000 -0.00000 -1.29075 D65 -2.27493 -0.00000 0.00000 -0.00000 -0.00000 -2.27494 D66 0.87269 -0.00000 0.00000 -0.00000 -0.00000 0.87269 D67 -0.18639 -0.00000 0.00000 -0.00000 -0.00000 -0.18639 D68 2.96123 0.00000 0.00000 -0.00000 -0.00000 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07009 -0.00000 0.00000 -0.00001 -0.00001 -3.07010 D90 0.07120 -0.00000 0.00000 -0.00001 -0.00001 0.07119 D91 0.07349 -0.00000 0.00000 -0.00001 -0.00001 0.07348 D92 -3.06840 -0.00000 0.00000 -0.00001 -0.00001 -3.06841 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13391 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.999824D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746707 -1.564427 2.599765 2 9 0 -3.557540 -0.955218 1.729962 3 9 0 -6.923256 -0.957180 -1.512644 4 8 0 -0.782801 0.323033 -1.210283 5 7 0 -2.190484 1.985938 0.815557 6 7 0 1.565192 -1.041340 0.233696 7 7 0 -1.982651 2.729256 -0.292295 8 7 0 -3.806308 3.454626 0.811028 9 7 0 8.667024 0.761003 -1.745548 10 6 0 -1.503980 -0.181564 -0.113332 11 6 0 -0.863017 -1.542978 0.272736 12 6 0 -1.380923 0.814002 1.059683 13 6 0 -2.968600 -0.394079 -0.487068 14 6 0 -0.774499 -2.470698 -0.935662 15 6 0 0.493438 -1.360962 0.887033 16 6 0 -3.929606 -0.773113 0.443003 17 6 0 -3.407214 -0.213325 -1.795954 18 6 0 2.658350 -0.932577 1.061951 19 6 0 -5.260547 -0.969047 0.133870 20 6 0 -4.733956 -0.399431 -2.159450 21 6 0 -3.286286 2.421612 1.449565 22 6 0 2.399019 -1.179754 2.382804 23 6 0 -5.637147 -0.774499 -1.182859 24 6 0 3.955755 -0.572924 0.480565 25 6 0 -2.976698 3.597030 -0.247116 26 6 0 5.120949 -0.528637 1.253768 27 6 0 4.037007 -0.265529 -0.881540 28 6 0 6.333015 -0.185231 0.687651 29 6 0 5.244375 0.078498 -1.459354 30 6 0 6.401086 0.120827 -0.675770 31 6 0 7.651105 0.474167 -1.265731 32 1 0 -1.516349 -1.984676 1.025778 33 1 0 -0.338593 1.115784 1.145187 34 1 0 -1.705202 0.377027 1.998920 35 1 0 -0.101482 -2.047660 -1.677040 36 1 0 -1.756166 -2.607067 -1.386182 37 1 0 -0.393827 -3.444373 -0.632730 38 1 0 -1.026789 1.259157 -1.300718 39 1 0 -2.679462 0.074552 -2.539654 40 1 0 -5.971756 -1.258735 0.891667 41 1 0 -5.066929 -0.258337 -3.176673 42 1 0 -3.653721 1.967962 2.354755 43 1 0 3.073729 -1.158484 3.221074 44 1 0 -3.098705 4.356366 -1.001160 45 1 0 5.086009 -0.768695 2.306814 46 1 0 3.137269 -0.299856 -1.477194 47 1 0 7.227819 -0.154681 1.292023 48 1 0 5.298245 0.315056 -2.512117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433309 0.000000 3 F 8.724047 4.673601 0.000000 4 O 4.518669 4.240064 6.279774 0.000000 5 N 4.941212 3.369774 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666634 3.075656 4.858814 7 N 5.852275 4.488335 6.283999 2.841170 1.350205 8 N 7.008596 4.511435 5.880379 4.799393 2.183564 9 N 9.328494 12.824373 15.686403 9.475100 11.222531 10 C 3.786660 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543386 2.883934 6.361715 2.398238 1.445137 13 C 4.970087 2.361557 4.124099 2.411433 2.822548 14 C 3.954067 4.140960 6.358527 2.807208 4.993334 15 C 1.743272 4.157593 7.805693 2.977140 4.290721 16 C 5.210154 1.351983 3.580555 3.719849 3.282637 17 C 6.197006 3.606257 3.605016 2.741940 3.624525 18 C 2.533474 6.251723 9.921508 4.310583 5.664772 19 C 6.520906 2.334081 2.340032 4.850405 4.315312 20 C 7.351531 4.101266 2.349995 4.127287 4.583656 21 C 5.785888 3.399291 5.780872 4.212631 1.338865 22 C 1.710317 5.996433 10.105883 5.029177 5.791495 23 C 7.462293 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066772 5.110345 6.666053 25 C 6.972023 4.996916 6.157736 4.057083 2.083992 26 C 4.692395 8.702006 12.365257 6.453771 7.744171 27 C 4.963134 8.060568 11.000184 4.866727 6.836000 28 C 6.063431 9.975087 13.459789 7.382095 8.796611 29 C 6.277314 9.418811 12.211745 6.037275 8.005665 30 C 6.748424 10.301439 13.394049 7.206582 8.917274 31 C 8.171208 11.689783 14.646560 8.435442 10.172221 32 H 2.788452 2.392095 6.060857 3.295995 4.032918 33 H 3.236851 3.872031 7.397232 2.524681 2.072516 34 H 3.184669 2.297470 6.429563 3.339570 2.055345 35 H 4.386799 4.974477 6.910338 2.510428 5.181398 36 H 4.820710 3.960291 5.425582 3.092551 5.111946 37 H 3.909481 4.667685 7.042288 3.831217 5.900322 38 H 5.131441 4.526939 6.302808 0.971615 2.522106 39 H 6.390501 4.478958 4.486537 2.329440 3.892292 40 H 6.938933 2.573578 2.603267 5.817683 4.983142 41 H 8.298883 5.180633 2.589078 4.749572 5.408198 42 H 5.648147 2.990752 5.848341 4.863895 2.123798 43 H 2.442508 6.799886 11.062926 6.058436 6.586793 44 H 7.925254 5.990199 6.566779 4.655633 3.121579 45 H 4.421375 8.664784 12.603422 6.928548 7.922071 46 H 4.892395 7.452235 10.082038 3.978213 6.234301 47 H 6.760355 10.823891 14.448637 8.405938 9.670249 48 H 7.097908 9.901199 12.328124 6.218839 8.363392 6 7 8 9 10 6 N 0.000000 7 N 5.203965 0.000000 8 N 7.028516 2.251491 0.000000 9 N 7.589589 10.927101 13.014442 0.000000 10 C 3.206159 2.955339 4.401935 10.344171 0.000000 11 C 2.479791 4.452507 5.824840 10.010169 1.553489 12 C 3.578287 2.420356 3.594053 10.432323 1.543457 13 C 4.636132 3.281045 4.147209 11.760346 1.526419 14 C 2.980707 5.377088 6.881298 10.012100 2.539390 15 C 1.295247 4.924603 6.456274 8.845379 2.526141 16 C 5.505321 4.074051 4.245518 12.877048 2.557949 17 C 5.434142 3.598493 4.517688 12.113590 2.540576 18 C 1.375802 6.064808 7.816798 6.845029 4.389795 19 C 6.826851 4.960208 4.705554 14.159891 3.846171 20 C 6.768933 4.565592 4.953588 13.457495 3.829727 21 C 6.083355 2.197314 1.321087 12.483909 3.520765 22 C 2.309349 6.452561 7.902787 7.752271 4.739249 23 C 7.345169 5.140501 5.021261 14.397350 4.310281 24 C 2.448500 6.838594 8.751000 5.378754 5.505868 25 C 6.509563 1.320304 1.352110 12.077442 4.057655 26 C 3.734545 7.966512 9.785619 4.820136 6.773412 27 C 2.820550 6.749239 8.844317 4.820512 5.594616 28 C 4.865299 8.865936 10.773563 3.501916 7.877822 29 C 4.202004 7.785785 9.923091 3.501749 6.886196 30 C 5.056049 8.788515 10.840465 2.586257 7.930816 31 C 6.448517 9.941944 12.019500 1.159565 9.250599 32 H 3.318610 4.916901 5.905594 10.905048 2.132824 33 H 3.018012 2.715248 4.196056 9.464849 2.150607 34 H 3.977846 3.295395 3.911183 11.034109 2.194111 35 H 2.727892 5.317447 7.084587 9.207604 2.809715 36 H 4.013343 5.451993 6.765718 10.959741 2.750784 37 H 3.219164 6.383883 7.831070 10.050998 3.485418 38 H 3.790129 2.022815 4.123746 9.716792 1.926986 39 H 5.191702 3.547340 4.890987 11.394935 2.708208 40 H 7.568736 5.763575 5.187623 15.010933 4.704396 41 H 7.498582 5.172825 5.592586 13.845888 4.699421 42 H 6.386849 3.221633 2.148615 13.041089 3.915776 43 H 3.348707 7.281845 8.626936 7.722481 5.747004 44 H 7.239616 2.096558 2.144263 12.325304 4.891237 45 H 4.094913 8.304034 9.957265 5.620079 7.044841 46 H 2.438927 6.065730 8.218598 5.636988 4.838936 47 H 5.828514 9.780589 11.619399 3.483766 8.844211 48 H 4.828559 7.985450 10.187889 3.483556 7.229873 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054123 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065129 1.390048 3.838908 4.483977 17 C 3.538416 3.649099 1.392205 3.573097 4.871404 18 C 3.659983 4.400712 5.861059 4.259193 2.213810 19 C 4.436997 4.368968 2.443189 4.850101 5.816287 20 C 4.712473 4.803965 2.431742 4.633045 6.126275 21 C 4.793238 2.523257 3.432141 5.994421 5.376860 22 C 3.901948 4.473664 6.137165 4.769693 2.429281 23 C 5.049914 5.066338 2.783879 5.155923 6.497111 24 C 4.919834 5.544283 6.993926 5.289854 3.574054 25 C 5.581896 3.464025 3.998323 6.491617 6.157095 26 C 6.148103 6.641889 8.275834 6.581908 4.716049 27 C 5.193695 5.855570 7.017882 5.293041 4.109100 28 C 7.334746 7.787278 9.377826 7.640370 5.960097 29 C 6.552065 7.126085 8.283817 6.557400 5.490808 30 C 7.512330 8.003246 9.385721 7.633647 6.287953 31 C 8.884032 9.332768 10.683553 8.931516 7.696381 32 H 1.090418 2.802158 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015115 35 H 2.153199 4.161218 3.517205 1.086993 2.720286 36 H 2.163796 4.222177 2.678754 1.088685 3.432347 37 H 2.157618 4.687471 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756159 3.736625 39 H 3.718253 3.897206 2.125164 3.560894 4.885711 40 H 5.153939 5.039863 3.415770 5.640875 6.466004 41 H 5.587629 5.716928 3.413998 5.323685 6.974752 42 H 4.944646 2.859099 3.758269 6.230447 5.516781 43 H 4.933407 5.329750 7.130525 5.814570 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334659 6.773586 8.533631 6.910573 4.843374 46 H 4.539812 5.300045 6.186345 4.506410 3.702074 47 H 8.272119 8.666185 10.353234 8.623434 6.853541 48 H 7.012050 7.590651 8.540751 6.864682 6.119594 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743590 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081328 2.420966 0.000000 21 C 3.410762 4.182214 6.836631 4.138277 4.804064 22 C 6.631718 7.218611 1.368576 7.985678 8.492368 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887992 7.715255 1.466499 9.231323 9.083549 25 C 4.525754 4.135583 7.347432 5.119587 4.766202 26 C 9.090086 9.062549 2.502870 10.451009 10.430049 27 C 8.091909 7.500354 2.474430 9.379259 8.864580 28 C 10.282356 10.051922 3.768526 11.633216 11.429335 29 C 9.407770 8.663051 3.750570 10.676567 10.014272 30 C 10.429477 9.877713 4.258804 11.740401 11.245494 31 C 11.772355 11.092348 5.685476 13.067230 12.447957 32 H 2.762485 3.830826 4.305384 3.980706 4.797049 33 H 4.117811 4.453456 3.631031 5.440120 5.704009 34 H 2.948165 4.200766 4.651190 4.234478 5.202719 35 H 4.557805 3.782431 4.045016 5.573037 4.940566 36 H 3.381294 2.936643 5.318385 4.156243 3.786665 37 H 4.560106 4.568727 4.300796 5.513608 5.517179 38 H 3.949308 2.842514 4.895524 4.994761 4.151075 39 H 3.343298 1.079623 6.517522 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837447 3.391502 1.079593 42 H 3.353267 4.695441 7.065884 4.017492 5.210519 43 H 7.544064 8.250243 2.210291 8.889706 9.512421 44 H 5.393289 4.648544 8.085359 5.858488 5.160746 45 H 9.206255 9.448597 2.733143 10.574169 10.794239 46 H 7.338382 6.552812 2.660255 8.577100 7.901365 47 H 11.206759 11.074429 4.640916 12.568365 12.452174 48 H 9.750389 8.750834 4.615148 10.960760 10.063793 21 22 23 24 25 21 C 0.000000 22 C 6.794370 0.000000 23 C 4.761442 8.801031 0.000000 24 C 7.896415 2.531834 9.738140 0.000000 25 C 2.087146 7.657185 5.202294 8.122619 0.000000 26 C 8.912010 3.017876 11.033324 1.399100 9.211171 27 C 8.141585 3.764937 9.692218 1.398722 8.032055 28 C 9.995353 4.397606 12.129749 2.417551 10.092078 29 C 9.312581 4.943826 10.918405 2.418300 9.024169 30 C 10.181151 5.202204 12.082127 2.792498 10.010522 31 C 11.436428 6.605427 13.347047 4.219189 11.123850 32 H 4.767352 4.221318 4.829449 5.677519 5.908326 33 H 3.238321 3.780968 6.088320 4.662069 3.880036 34 H 2.642337 4.406310 5.187477 5.937529 4.126717 35 H 6.316093 4.846452 5.701643 4.826105 6.494157 36 H 5.972466 5.788613 4.296703 6.344173 6.424795 37 H 6.863822 4.692753 5.909591 5.329495 7.510078 38 H 3.744421 5.590419 5.040342 5.599575 3.221470 39 H 4.668061 7.182955 3.362987 7.318952 4.213303 40 H 4.589984 8.502918 2.156410 9.959660 5.817701 41 H 5.635148 9.353992 2.137023 9.740800 5.274013 42 H 1.077115 6.822358 4.895895 8.238496 3.143558 43 H 7.510334 1.076282 9.768389 2.937897 8.441026 44 H 3.128021 8.504400 5.727345 8.732630 1.077061 45 H 9.000459 2.719312 11.276698 2.156614 9.517844 46 H 7.565340 4.027259 8.792172 2.139464 7.353870 47 H 10.826288 5.055481 13.115508 3.397027 10.980731 48 H 9.686417 5.882194 11.069637 3.398077 9.185655 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708970 2.447012 2.446711 1.426692 32 H 6.798953 6.118259 8.060077 7.492660 8.367448 33 H 5.702852 5.016127 6.812660 6.247330 7.051886 34 H 6.926170 6.456229 8.163853 7.768230 8.539995 35 H 6.178257 4.575577 7.103743 5.757267 6.927357 36 H 7.654014 6.268837 8.694879 7.498345 8.630576 37 H 6.517143 5.458869 7.590508 6.699496 7.673549 38 H 6.893207 5.304942 7.759290 6.383308 7.540536 39 H 8.694843 6.926467 9.576414 7.997140 9.269981 40 H 11.122602 10.213034 12.353194 11.537638 12.547799 41 H 11.112818 9.388788 12.037319 10.458758 11.743664 42 H 9.189125 8.637673 10.351346 9.863753 10.662792 43 H 2.908283 4.307750 4.241273 5.305491 5.281414 44 H 9.823985 8.502624 10.603562 9.387070 10.406330 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764176 0.000000 33 H 8.370154 3.318768 0.000000 34 H 9.909988 2.561311 1.772637 0.000000 35 H 8.162805 3.051400 4.246006 4.686546 0.000000 36 H 9.899760 2.502486 4.719848 4.512908 1.770738 37 H 8.970874 2.478189 4.894801 4.821658 1.768292 38 H 8.713396 4.021779 2.544920 3.482242 3.454396 39 H 10.416486 4.278499 4.487970 4.651809 3.448748 40 H 13.901066 4.516152 6.118426 4.701618 6.456065 41 H 12.881640 5.766061 6.551629 6.204165 5.486915 42 H 11.964048 4.685924 3.630335 2.540555 6.708129 43 H 6.614328 5.154681 4.596254 5.166202 5.904585 44 H 11.432405 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834529 5.858921 6.894058 6.664602 46 H 4.584599 5.546137 4.578486 5.999255 3.685684 47 H 2.667720 8.937575 7.673737 8.976708 8.131259 48 H 2.667347 8.015245 6.766904 8.330761 5.952885 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792708 0.000000 39 H 3.061708 4.609048 2.381087 0.000000 40 H 4.977730 6.181755 5.966492 4.938706 0.000000 41 H 4.436614 6.201641 4.705818 2.493313 4.286128 42 H 6.206949 6.988945 4.556935 5.337548 4.233850 43 H 6.830307 5.665778 6.565504 8.234413 9.341145 44 H 7.102117 8.264602 3.738352 4.569099 6.585330 45 H 7.989568 6.769696 7.381922 9.192489 11.158716 46 H 5.410841 4.803097 4.449836 5.924808 9.460723 47 H 9.690148 8.521516 8.766972 10.624901 13.251717 48 H 7.718241 7.075669 6.508831 7.981379 11.877520 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.392870 7.468853 0.000000 44 H 5.468295 4.156282 9.291920 0.000000 45 H 11.550378 9.158301 2.244343 10.207766 0.000000 46 H 8.378473 8.120614 4.776505 7.797075 4.282069 47 H 13.082080 11.137457 4.688851 11.499797 2.448298 48 H 10.402271 10.322608 6.323707 9.440549 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900753 0.0620328 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4060130057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3661968066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 639. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 639. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3317 2914. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000676 -0.000003218 -0.000002056 2 9 0.000000417 -0.000003349 -0.000000756 3 9 0.000000130 0.000000010 -0.000000518 4 8 -0.000000242 0.000001386 0.000000630 5 7 -0.000000439 -0.000001696 0.000002852 6 7 0.000000276 0.000000153 -0.000001449 7 7 -0.000000957 -0.000000141 0.000003918 8 7 -0.000000992 -0.000002128 0.000005063 9 7 -0.000000362 0.000004842 0.000000353 10 6 0.000000042 -0.000000289 0.000000039 11 6 0.000000466 -0.000000628 -0.000001867 12 6 -0.000000136 -0.000001857 0.000001364 13 6 0.000000102 -0.000000189 -0.000000176 14 6 0.000000598 0.000001020 -0.000003082 15 6 0.000000395 -0.000001079 -0.000001676 16 6 0.000000224 -0.000001732 -0.000000548 17 6 -0.000000192 0.000001397 0.000000096 18 6 0.000000382 -0.000000650 -0.000001259 19 6 0.000000183 -0.000001709 -0.000000725 20 6 -0.000000089 0.000001492 0.000000071 21 6 -0.000000668 -0.000002889 0.000003726 22 6 0.000000507 -0.000002510 -0.000001663 23 6 0.000000127 -0.000000041 -0.000000448 24 6 0.000000214 0.000000492 -0.000000935 25 6 -0.000000941 -0.000000632 0.000005179 26 6 0.000000279 -0.000000200 -0.000001048 27 6 -0.000000063 0.000002348 -0.000000601 28 6 0.000000051 0.000000901 -0.000000758 29 6 -0.000000077 0.000003486 -0.000000206 30 6 -0.000000021 0.000002765 -0.000000270 31 6 -0.000000456 0.000003835 0.000000162 32 1 0.000000630 -0.000001813 -0.000002370 33 1 -0.000000256 -0.000001625 0.000001647 34 1 0.000000030 -0.000003166 0.000000801 35 1 0.000000413 0.000002200 -0.000002589 36 1 0.000000599 0.000001332 -0.000003187 37 1 0.000000911 0.000000722 -0.000004423 38 1 -0.000000510 0.000001437 0.000001900 39 1 -0.000000276 0.000002595 0.000000485 40 1 0.000000420 -0.000002918 -0.000001000 41 1 -0.000000230 0.000002756 0.000000257 42 1 -0.000000406 -0.000004221 0.000003115 43 1 0.000000590 -0.000003412 -0.000001702 44 1 -0.000001390 0.000000438 0.000006216 45 1 0.000000392 -0.000001631 -0.000001358 46 1 -0.000000099 0.000002887 -0.000000555 47 1 0.000000113 0.000000338 -0.000000726 48 1 -0.000000366 0.000004892 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000035 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 Trust test= 0.00D+00 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.57435879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23646 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01608 D19 0.13198 0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13919 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84481 0.00000 0.00000 0.00001 0.00001 1.84482 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29074 D65 -2.27494 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87270 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96123 0.00000 0.00000 0.00001 0.00001 2.96124 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07010 0.00000 0.00000 0.00007 0.00007 -3.07004 D90 0.07119 0.00000 0.00000 0.00007 0.00007 0.07126 D91 0.07348 0.00000 0.00000 0.00007 0.00007 0.07355 D92 -3.06841 0.00000 0.00000 0.00007 0.00007 -3.06834 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00739 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00001 -0.00001 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.002225D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564434 2.599777 2 9 0 -3.557542 -0.955193 1.729969 3 9 0 -6.923255 -0.957183 -1.512641 4 8 0 -0.782797 0.323013 -1.210289 5 7 0 -2.190475 1.985942 0.815536 6 7 0 1.565188 -1.041342 0.233707 7 7 0 -1.982641 2.729247 -0.292326 8 7 0 -3.806289 3.454640 0.810999 9 7 0 8.667003 0.761043 -1.745550 10 6 0 -1.503977 -0.181571 -0.113332 11 6 0 -0.863019 -1.542983 0.272750 12 6 0 -1.380916 0.814006 1.059673 13 6 0 -2.968598 -0.394085 -0.487068 14 6 0 -0.774504 -2.470716 -0.935640 15 6 0 0.493436 -1.360966 0.887045 16 6 0 -3.929607 -0.773103 0.443008 17 6 0 -3.407209 -0.213347 -1.795956 18 6 0 2.658348 -0.932583 1.061960 19 6 0 -5.260548 -0.969036 0.133875 20 6 0 -4.733952 -0.399452 -2.159452 21 6 0 -3.286270 2.421629 1.449545 22 6 0 2.399021 -1.179764 2.382812 23 6 0 -5.637145 -0.774504 -1.182856 24 6 0 3.955751 -0.572924 0.480571 25 6 0 -2.976682 3.597028 -0.247151 26 6 0 5.120962 -0.528717 1.253753 27 6 0 4.036981 -0.265442 -0.881515 28 6 0 6.333023 -0.185300 0.687634 29 6 0 5.244345 0.078596 -1.459331 30 6 0 6.401073 0.120847 -0.675768 31 6 0 7.651087 0.474198 -1.265732 32 1 0 -1.516353 -1.984672 1.025795 33 1 0 -0.338586 1.115785 1.145173 34 1 0 -1.705197 0.377041 1.998915 35 1 0 -0.101486 -2.047687 -1.677022 36 1 0 -1.756171 -2.607088 -1.386158 37 1 0 -0.393834 -3.444389 -0.632697 38 1 0 -1.026784 1.259136 -1.300733 39 1 0 -2.679455 0.074517 -2.539659 40 1 0 -5.971759 -1.258710 0.891676 41 1 0 -5.066923 -0.258370 -3.176676 42 1 0 -3.653705 1.967990 2.354740 43 1 0 3.073732 -1.158491 3.221081 44 1 0 -3.098688 4.356358 -1.001201 45 1 0 5.086037 -0.768849 2.306783 46 1 0 3.137229 -0.299710 -1.477153 47 1 0 7.227841 -0.154813 1.291989 48 1 0 5.298199 0.315223 -2.512079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433318 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518677 4.240063 6.279773 0.000000 5 N 4.941227 3.369768 6.040000 2.975038 0.000000 6 N 2.557699 5.337470 8.666630 3.075650 4.858803 7 N 5.852290 4.488328 6.283996 2.841169 1.350205 8 N 7.008610 4.511431 5.880388 4.799395 2.183564 9 N 9.328493 12.824360 15.686386 9.475077 11.222493 10 C 3.786668 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543399 2.883931 6.361716 2.398238 1.445137 13 C 4.970093 2.361557 4.124099 2.411432 2.822548 14 C 3.954061 4.140964 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977140 4.290720 16 C 5.210161 1.351983 3.580556 3.719849 3.282634 17 C 6.197010 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251723 9.921507 4.310582 5.664768 19 C 6.520911 2.334081 2.340032 4.850404 4.315310 20 C 7.351535 4.101266 2.349995 4.127286 4.583659 21 C 5.785901 3.399288 5.780880 4.212634 1.338865 22 C 1.710317 5.996439 10.105886 5.029182 5.791504 23 C 7.462297 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626053 11.066766 5.110337 6.666039 25 C 6.972038 4.996911 6.157738 4.057085 2.083992 26 C 4.692397 8.702016 12.365261 6.453782 7.744200 27 C 4.963132 8.060545 11.000164 4.866686 6.835928 28 C 6.063433 9.975092 13.459789 7.382099 8.796628 29 C 6.277312 9.418788 12.211723 6.037234 8.005594 30 C 6.748423 10.301429 13.394037 7.206564 8.917245 31 C 8.171208 11.689771 14.646545 8.435421 10.172187 32 H 2.788452 2.392099 6.060856 3.295996 4.032917 33 H 3.236867 3.872030 7.397232 2.524681 2.072517 34 H 3.184682 2.297468 6.429564 3.339570 2.055345 35 H 4.386795 4.974480 6.910336 2.510427 5.181397 36 H 4.820706 3.960296 5.425582 3.092552 5.111947 37 H 3.909470 4.667691 7.042289 3.831217 5.900321 38 H 5.131452 4.526936 6.302805 0.971615 2.522106 39 H 6.390504 4.478958 4.486537 2.329439 3.892297 40 H 6.938939 2.573578 2.603267 5.817682 4.983139 41 H 8.298886 5.180633 2.589078 4.749571 5.408202 42 H 5.648159 2.990750 5.848352 4.863897 2.123798 43 H 2.442509 6.799893 11.062929 6.058441 6.586803 44 H 7.925269 5.990193 6.566780 4.655635 3.121579 45 H 4.421378 8.664808 12.603435 6.928576 7.922141 46 H 4.892390 7.452198 10.082007 3.978141 6.234184 47 H 6.760357 10.823905 14.448642 8.405952 9.670290 48 H 7.097905 9.901166 12.328092 6.218781 8.363286 6 7 8 9 10 6 N 0.000000 7 N 5.203954 0.000000 8 N 7.028505 2.251491 0.000000 9 N 7.589587 10.927059 13.014393 0.000000 10 C 3.206153 2.955338 4.401938 10.344153 0.000000 11 C 2.479790 4.452506 5.824842 10.010165 1.553489 12 C 3.578277 2.420356 3.594054 10.432294 1.543457 13 C 4.636127 3.281042 4.147214 11.760328 1.526419 14 C 2.980711 5.377087 6.881302 10.012106 2.539390 15 C 1.295247 4.924603 6.456274 8.845376 2.526140 16 C 5.505318 4.074045 4.245520 12.877033 2.557949 17 C 5.434137 3.598494 4.517700 12.113570 2.540576 18 C 1.375802 6.064806 7.816792 6.845028 4.389793 19 C 6.826849 4.960203 4.705558 14.159876 3.846171 20 C 6.768928 4.565592 4.953601 13.457476 3.829727 21 C 6.083344 2.197314 1.321087 12.483867 3.520768 22 C 2.309349 6.452572 7.902795 7.752271 4.739253 23 C 7.345165 5.140497 5.021270 14.397332 4.310281 24 C 2.448499 6.838582 8.750983 5.378753 5.505861 25 C 6.509553 1.320303 1.352110 12.077393 4.057657 26 C 3.734542 7.966546 9.785651 4.820136 6.773422 27 C 2.820550 6.749160 8.844236 4.820511 5.594583 28 C 4.865296 8.865956 10.773580 3.501916 7.877825 29 C 4.202003 7.785704 9.923006 3.501749 6.886164 30 C 5.056047 8.788483 10.840428 2.586257 7.930801 31 C 6.448515 9.941906 12.019456 1.159565 9.250582 32 H 3.318610 4.916899 5.905595 10.905047 2.132823 33 H 3.018000 2.715250 4.196055 9.464817 2.150606 34 H 3.977837 3.295395 3.911182 11.034084 2.194111 35 H 2.727896 5.317446 7.084590 9.207609 2.809714 36 H 4.013346 5.451993 6.765725 10.959746 2.750785 37 H 3.219171 6.383882 7.831074 10.051013 3.485418 38 H 3.790122 2.022814 4.123749 9.716762 1.926986 39 H 5.191694 3.547343 4.891001 11.394912 2.708208 40 H 7.568735 5.763568 5.187623 15.010920 4.704396 41 H 7.498577 5.172826 5.592602 13.845867 4.699421 42 H 6.386839 3.221634 2.148615 13.041049 3.915779 43 H 3.348707 7.281857 8.626944 7.722482 5.747009 44 H 7.239606 2.096558 2.144263 12.325252 4.891238 45 H 4.094908 8.304111 9.957344 5.620079 7.044866 46 H 2.438928 6.065597 8.218469 5.636988 4.838880 47 H 5.828510 9.780636 11.619446 3.483766 8.844224 48 H 4.828559 7.985328 10.187762 3.483556 7.229827 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573094 4.871402 18 C 3.659983 4.400708 5.861057 4.259193 2.213810 19 C 4.436998 4.368967 2.443189 4.850103 5.816287 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376859 22 C 3.901948 4.473672 6.137168 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544271 6.993920 5.289856 3.574053 25 C 5.581897 3.464025 3.998325 6.491619 6.157095 26 C 6.148100 6.641911 8.275842 6.581893 4.716048 27 C 5.193693 5.855513 7.017854 5.293066 4.109099 28 C 7.334743 7.787290 9.377828 7.640358 5.960095 29 C 6.552062 7.126029 8.283789 6.557422 5.490807 30 C 7.512327 8.003223 9.385707 7.633651 6.287951 31 C 8.884028 9.332742 10.683537 8.931521 7.696379 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893255 4.193747 3.015113 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560889 4.885708 40 H 5.153940 5.039862 3.415770 5.640878 6.466005 41 H 5.587627 5.716930 3.413998 5.323681 6.974750 42 H 4.944648 2.859099 3.758276 6.230450 5.516779 43 H 4.933407 5.329758 7.130529 5.814566 3.485205 44 H 6.436100 4.443670 4.779954 7.212147 7.011178 45 H 6.334654 6.773640 8.533651 6.910542 4.843371 46 H 4.539810 5.299952 6.186300 4.506457 3.702072 47 H 8.272115 8.666215 10.353244 8.623413 6.853539 48 H 7.012048 7.590572 8.540710 6.864717 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743587 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410764 4.182224 6.836626 4.138280 4.804075 22 C 6.631722 7.218613 1.368576 7.985682 8.492370 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887987 7.715248 1.466499 9.231319 9.083542 25 C 4.525752 4.135590 7.347429 5.119586 4.766209 26 C 9.090095 9.062554 2.502870 10.451016 10.430052 27 C 8.091885 7.500326 2.474429 9.379238 8.864555 28 C 10.282360 10.051921 3.768525 11.633218 11.429334 29 C 9.407745 8.663021 3.750569 10.676545 10.014245 30 C 10.429465 9.877697 4.258803 11.740390 11.245479 31 C 11.772342 11.092330 5.685475 13.067216 12.447939 32 H 2.762486 3.830824 4.305384 3.980707 4.797047 33 H 4.117811 4.453457 3.631026 5.440120 5.704010 34 H 2.948164 4.200767 4.651186 4.234478 5.202721 35 H 4.557806 3.782427 4.045017 5.573038 4.940562 36 H 3.381298 2.936641 5.318386 4.156245 3.786663 37 H 4.560110 4.568724 4.300796 5.513612 5.517177 38 H 3.949305 2.842513 4.895523 4.994758 4.151073 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402921 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353272 4.695452 7.065878 4.017499 5.210532 43 H 7.544069 8.250246 2.210291 8.889711 9.512424 44 H 5.393286 4.648550 8.085357 5.858485 5.160752 45 H 9.206275 9.448613 2.733142 10.574186 10.794252 46 H 7.338344 6.552768 2.660253 8.577066 7.901327 47 H 11.206770 11.074436 4.640916 12.568374 12.452180 48 H 9.750354 8.750791 4.615148 10.960727 10.063755 21 22 23 24 25 21 C 0.000000 22 C 6.794377 0.000000 23 C 4.761450 8.801033 0.000000 24 C 7.896400 2.531834 9.738135 0.000000 25 C 2.087147 7.657194 5.202297 8.122604 0.000000 26 C 8.912038 3.017880 11.033328 1.399100 9.211206 27 C 8.141511 3.764935 9.692196 1.398722 8.031971 28 C 9.995368 4.397608 12.129749 2.417550 10.092097 29 C 9.312506 4.943825 10.918381 2.418300 9.024080 30 C 10.181118 5.202204 12.082114 2.792497 10.010486 31 C 11.436390 6.605427 13.347031 4.219188 11.123806 32 H 4.767353 4.221318 4.829448 5.677519 5.908326 33 H 3.238320 3.780977 6.088320 4.662055 3.880036 34 H 2.642336 4.406317 5.187478 5.937519 4.126717 35 H 6.316095 4.846450 5.701641 4.826107 6.494158 36 H 5.972471 5.788610 4.296703 6.344174 6.424799 37 H 6.863825 4.692746 5.909592 5.329499 7.510080 38 H 3.744422 5.590427 5.040339 5.599566 3.221471 39 H 4.668073 7.182956 3.362987 7.318942 4.213314 40 H 4.589985 8.502922 2.156410 9.959656 5.817697 41 H 5.635161 9.353993 2.137022 9.740792 5.274023 42 H 1.077115 6.822363 4.895905 8.238481 3.143558 43 H 7.510342 1.076282 9.768393 2.937898 8.441037 44 H 3.128021 8.504410 5.727347 8.732615 1.077061 45 H 9.000530 2.719317 11.276712 2.156614 9.517925 46 H 7.565222 4.027254 8.792137 2.139464 7.353732 47 H 10.826330 5.055484 13.115515 3.397027 10.980781 48 H 9.686306 5.882192 11.069602 3.398077 9.185521 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702879 5.016059 6.812674 6.247265 7.051860 34 H 6.926190 6.456181 8.163864 7.768183 8.539976 35 H 6.178242 4.575603 7.103731 5.757289 6.927361 36 H 7.654000 6.268858 8.694868 7.498365 8.630580 37 H 6.517116 5.458913 7.590490 6.699538 7.673560 38 H 6.893228 5.304884 7.759301 6.383250 7.540513 39 H 8.694847 6.926437 9.576412 7.997107 9.269963 40 H 11.122609 10.213014 12.353198 11.537617 12.547790 41 H 11.112820 9.388763 12.037316 10.458731 11.743648 42 H 9.189151 8.637605 10.351359 9.863683 10.662761 43 H 2.908289 4.307747 4.241277 5.305488 5.281415 44 H 9.824022 8.502537 10.603584 9.386976 10.406292 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370124 3.318768 0.000000 34 H 9.909966 2.561310 1.772637 0.000000 35 H 8.162810 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502485 4.719849 4.512908 1.770738 37 H 8.970887 2.478190 4.894800 4.821658 1.768292 38 H 8.713369 4.021779 2.544922 3.482243 3.454396 39 H 10.416465 4.278496 4.487972 4.651811 3.448741 40 H 13.901054 4.516154 6.118425 4.701617 6.456066 41 H 12.881620 5.766058 6.551630 6.204167 5.486909 42 H 11.964011 4.685926 3.630333 2.540554 6.708131 43 H 6.614329 5.154681 4.596264 5.166209 5.904583 44 H 11.432358 6.842598 4.767221 5.174695 7.102939 45 H 4.570285 6.834524 5.858986 6.894107 6.664572 46 H 4.584599 5.546141 4.578374 5.999178 3.685736 47 H 2.667719 8.937571 7.673773 8.976736 8.131238 48 H 2.667347 8.015248 6.766812 8.330693 5.952921 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061703 4.609042 2.381088 0.000000 40 H 4.977734 6.181760 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206955 6.988948 4.556937 5.337559 4.233854 43 H 6.830304 5.665770 6.565513 8.234415 9.341150 44 H 7.102121 8.264604 3.738353 4.569110 6.585325 45 H 7.989539 6.769641 7.381970 9.192504 11.158734 46 H 5.410881 4.803178 4.449733 5.924759 9.460692 47 H 9.690129 8.521482 8.767000 10.624906 13.251727 48 H 7.718273 7.075733 6.508743 7.981332 11.877490 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392872 7.468858 0.000000 44 H 5.468305 4.156283 9.291932 0.000000 45 H 11.550390 9.158367 2.244356 10.207851 0.000000 46 H 8.378436 8.120508 4.776499 7.796932 4.282069 47 H 13.082083 11.137495 4.688858 11.499851 2.448300 48 H 10.402233 10.322508 6.323703 9.440404 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065652995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667491016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000003 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3298 2985. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3102 591. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000690 -0.000003405 -0.000002023 2 9 0.000000412 -0.000003332 -0.000000818 3 9 0.000000146 0.000000008 -0.000000500 4 8 -0.000000216 0.000001321 0.000000683 5 7 -0.000000398 -0.000001764 0.000002916 6 7 0.000000327 0.000000072 -0.000001396 7 7 -0.000000749 -0.000000061 0.000004036 8 7 -0.000001003 -0.000002184 0.000005093 9 7 -0.000000346 0.000004830 0.000000346 10 6 0.000000031 -0.000000271 -0.000000037 11 6 0.000000421 -0.000000569 -0.000001821 12 6 -0.000000231 -0.000001841 0.000001274 13 6 0.000000034 -0.000000216 -0.000000144 14 6 0.000000616 0.000001003 -0.000003115 15 6 0.000000400 -0.000000946 -0.000001699 16 6 0.000000175 -0.000001764 -0.000000561 17 6 -0.000000143 0.000001403 0.000000152 18 6 0.000000356 -0.000000695 -0.000001381 19 6 0.000000340 -0.000001704 -0.000000630 20 6 -0.000000118 0.000001502 0.000000047 21 6 -0.000000701 -0.000002766 0.000003626 22 6 0.000000510 -0.000002361 -0.000001685 23 6 0.000000037 -0.000000050 -0.000000487 24 6 0.000000196 0.000000476 -0.000000927 25 6 -0.000001135 -0.000000686 0.000005185 26 6 0.000000215 -0.000000189 -0.000001038 27 6 -0.000000046 0.000002324 -0.000000608 28 6 0.000000090 0.000000903 -0.000000620 29 6 -0.000000225 0.000003445 -0.000000272 30 6 -0.000000066 0.000002748 -0.000000294 31 6 -0.000000362 0.000003886 0.000000116 32 1 0.000000646 -0.000001803 -0.000002403 33 1 -0.000000256 -0.000001620 0.000001654 34 1 0.000000042 -0.000003153 0.000000787 35 1 0.000000423 0.000002194 -0.000002588 36 1 0.000000609 0.000001340 -0.000003176 37 1 0.000000907 0.000000724 -0.000004416 38 1 -0.000000516 0.000001429 0.000001921 39 1 -0.000000284 0.000002602 0.000000479 40 1 0.000000396 -0.000002924 -0.000001019 41 1 -0.000000232 0.000002764 0.000000231 42 1 -0.000000357 -0.000004191 0.000003108 43 1 0.000000594 -0.000003391 -0.000001667 44 1 -0.000001368 0.000000414 0.000006230 45 1 0.000000408 -0.000001594 -0.000001358 46 1 -0.000000047 0.000002862 -0.000000545 47 1 0.000000125 0.000000372 -0.000000719 48 1 -0.000000346 0.000004861 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006230 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000030 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= 4.41D-11 DEPred=-2.00D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-1.73818477D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84482 -0.00000 0.00000 -0.00001 -0.00001 1.84481 D64 -1.29074 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87270 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96124 -0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07004 -0.00000 0.00000 -0.00004 -0.00004 -3.07007 D90 0.07126 -0.00000 0.00000 -0.00004 -0.00004 0.07122 D91 0.07355 -0.00000 0.00000 -0.00004 -0.00004 0.07351 D92 -3.06834 -0.00000 0.00000 -0.00004 -0.00004 -3.06838 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.139184D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564427 2.599772 2 9 0 -3.557541 -0.955211 1.729964 3 9 0 -6.923254 -0.957182 -1.512646 4 8 0 -0.782798 0.323027 -1.210282 5 7 0 -2.190482 1.985940 0.815551 6 7 0 1.565191 -1.041341 0.233701 7 7 0 -1.982646 2.729255 -0.292304 8 7 0 -3.806306 3.454628 0.811013 9 7 0 8.667016 0.761015 -1.745553 10 6 0 -1.503979 -0.181566 -0.113330 11 6 0 -0.863018 -1.542979 0.272743 12 6 0 -1.380922 0.814004 1.059682 13 6 0 -2.968599 -0.394081 -0.487068 14 6 0 -0.774500 -2.470704 -0.935652 15 6 0 0.493438 -1.360962 0.887039 16 6 0 -3.929607 -0.773111 0.443005 17 6 0 -3.407211 -0.213332 -1.795955 18 6 0 2.658350 -0.932579 1.061955 19 6 0 -5.260547 -0.969045 0.133870 20 6 0 -4.733953 -0.399438 -2.159452 21 6 0 -3.286285 2.421616 1.449555 22 6 0 2.399021 -1.179754 2.382808 23 6 0 -5.637145 -0.774501 -1.182860 24 6 0 3.955754 -0.572924 0.480567 25 6 0 -2.976693 3.597028 -0.247130 26 6 0 5.120956 -0.528671 1.253761 27 6 0 4.036997 -0.265494 -0.881530 28 6 0 6.333019 -0.185261 0.687642 29 6 0 5.244363 0.078536 -1.459346 30 6 0 6.401081 0.120833 -0.675771 31 6 0 7.651098 0.474176 -1.265734 32 1 0 -1.516350 -1.984674 1.025787 33 1 0 -0.338592 1.115785 1.145186 34 1 0 -1.705203 0.377033 1.998920 35 1 0 -0.101482 -2.047670 -1.677031 36 1 0 -1.756167 -2.607074 -1.386171 37 1 0 -0.393829 -3.444378 -0.632715 38 1 0 -1.026785 1.259151 -1.300720 39 1 0 -2.679457 0.074542 -2.539654 40 1 0 -5.971757 -1.258728 0.891667 41 1 0 -5.066924 -0.258347 -3.176675 42 1 0 -3.653722 1.967969 2.354745 43 1 0 3.073731 -1.158482 3.221078 44 1 0 -3.098699 4.356362 -1.001177 45 1 0 5.086022 -0.768759 2.306800 46 1 0 3.137252 -0.299796 -1.477177 47 1 0 7.227830 -0.154738 1.292007 48 1 0 5.298226 0.315123 -2.512103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433314 0.000000 3 F 8.724050 4.673601 0.000000 4 O 4.518671 4.240064 6.279774 0.000000 5 N 4.941218 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075653 4.858812 7 N 5.852279 4.488335 6.284001 2.841170 1.350205 8 N 7.008602 4.511433 5.880376 4.799391 2.183564 9 N 9.328494 12.824369 15.686394 9.475090 11.222519 10 C 3.786663 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543391 2.883934 6.361715 2.398238 1.445137 13 C 4.970090 2.361557 4.124099 2.411433 2.822548 14 C 3.954065 4.140960 6.358526 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210158 1.351983 3.580555 3.719849 3.282637 17 C 6.197008 3.606257 3.605016 2.741940 3.624526 18 C 2.533473 6.251724 9.921508 4.310581 5.664772 19 C 6.520910 2.334081 2.340032 4.850405 4.315313 20 C 7.351534 4.101266 2.349995 4.127287 4.583657 21 C 5.785894 3.399290 5.780870 4.212630 1.338865 22 C 1.710317 5.996437 10.105885 5.029177 5.791498 23 C 7.462296 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066769 5.110340 6.666049 25 C 6.972029 4.996915 6.157735 4.057082 2.083992 26 C 4.692396 8.702012 12.365259 6.453775 7.744186 27 C 4.963133 8.060560 11.000174 4.866709 6.835973 28 C 6.063432 9.975091 13.459789 7.382095 8.796621 29 C 6.277313 9.418803 12.211734 6.037257 8.005639 30 C 6.748423 10.301437 13.394043 7.206574 8.917265 31 C 8.171208 11.689780 14.646552 8.435433 10.172211 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236856 3.872031 7.397232 2.524681 2.072516 34 H 3.184675 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974478 6.910337 2.510428 5.181398 36 H 4.820709 3.960291 5.425581 3.092551 5.111946 37 H 3.909478 4.667685 7.042287 3.831217 5.900321 38 H 5.131443 4.526938 6.302808 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329440 3.892292 40 H 6.938937 2.573578 2.603267 5.817683 4.983143 41 H 8.298885 5.180634 2.589078 4.749571 5.408199 42 H 5.648154 2.990749 5.848339 4.863894 2.123798 43 H 2.442509 6.799891 11.062928 6.058436 6.586797 44 H 7.925259 5.990198 6.566779 4.655632 3.121579 45 H 4.421376 8.664797 12.603428 6.928558 7.922102 46 H 4.892392 7.452220 10.082024 3.978183 6.234255 47 H 6.760356 10.823899 14.448639 8.405943 9.670269 48 H 7.097907 9.901187 12.328108 6.218815 8.363352 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028513 2.251491 0.000000 9 N 7.589588 10.927085 13.014428 0.000000 10 C 3.206158 2.955339 4.401934 10.344164 0.000000 11 C 2.479791 4.452507 5.824839 10.010167 1.553489 12 C 3.578285 2.420356 3.594054 10.432315 1.543457 13 C 4.636130 3.281046 4.147207 11.760338 1.526419 14 C 2.980708 5.377088 6.881296 10.012101 2.539390 15 C 1.295247 4.924603 6.456275 8.845378 2.526141 16 C 5.505321 4.074052 4.245516 12.877042 2.557949 17 C 5.434140 3.598495 4.517686 12.113580 2.540576 18 C 1.375802 6.064807 7.816798 6.845029 4.389795 19 C 6.826850 4.960209 4.705552 14.159884 3.846171 20 C 6.768931 4.565594 4.953586 13.457485 3.829727 21 C 6.083353 2.197314 1.321087 12.483898 3.520764 22 C 2.309349 6.452564 7.902792 7.752271 4.739250 23 C 7.345168 5.140502 5.021258 14.397341 4.310282 24 C 2.448499 6.838589 8.750997 5.378753 5.505866 25 C 6.509560 1.320303 1.352110 12.077425 4.057655 26 C 3.734543 7.966527 9.785637 4.820136 6.773417 27 C 2.820550 6.749207 8.844287 4.820511 5.594603 28 C 4.865297 8.865945 10.773576 3.501916 7.877824 29 C 4.202004 7.785752 9.923060 3.501749 6.886184 30 C 5.056048 8.788503 10.840455 2.586257 7.930811 31 C 6.448516 9.941929 12.019488 1.159565 9.250593 32 H 3.318610 4.916901 5.905593 10.905048 2.132824 33 H 3.018010 2.715248 4.196057 9.464840 2.150607 34 H 3.977846 3.295395 3.911183 11.034103 2.194111 35 H 2.727892 5.317448 7.084586 9.207603 2.809715 36 H 4.013343 5.451994 6.765716 10.959740 2.750784 37 H 3.219166 6.383883 7.831069 10.051002 3.485418 38 H 3.790125 2.022814 4.123745 9.716779 1.926986 39 H 5.191698 3.547341 4.890985 11.394924 2.708208 40 H 7.568736 5.763576 5.187621 15.010928 4.704396 41 H 7.498579 5.172827 5.592584 13.845877 4.699421 42 H 6.386848 3.221634 2.148615 13.041080 3.915775 43 H 3.348707 7.281847 8.626941 7.722481 5.747005 44 H 7.239612 2.096557 2.144263 12.325285 4.891236 45 H 4.094911 8.304066 9.957303 5.620079 7.044852 46 H 2.438928 6.065676 8.218547 5.636988 4.838913 47 H 5.828512 9.780609 11.619425 3.483766 8.844217 48 H 4.828559 7.985401 10.187840 3.483556 7.229855 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400713 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816287 20 C 4.712472 4.803965 2.431742 4.633044 6.126275 21 C 4.793237 2.523257 3.432139 5.994420 5.376860 22 C 3.901948 4.473667 6.137167 4.769692 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919833 5.544281 6.993924 5.289853 3.574054 25 C 5.581896 3.464025 3.998322 6.491616 6.157094 26 C 6.148101 6.641901 8.275838 6.581901 4.716049 27 C 5.193694 5.855549 7.017870 5.293050 4.109100 28 C 7.334745 7.787286 9.377828 7.640364 5.960096 29 C 6.552064 7.126065 8.283805 6.557407 5.490808 30 C 7.512329 8.003240 9.385715 7.633647 6.287952 31 C 8.884030 9.332761 10.683546 8.931516 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517205 1.086993 2.720286 36 H 2.163796 4.222177 2.678753 1.088685 3.432347 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587629 5.716928 3.413998 5.323684 6.974751 42 H 4.944646 2.859099 3.758267 6.230445 5.516781 43 H 4.933407 5.329753 7.130527 5.814569 3.485204 44 H 6.436098 4.443669 4.779952 7.212144 7.011176 45 H 6.334657 6.773611 8.533640 6.910559 4.843373 46 H 4.539811 5.300009 6.186326 4.506428 3.702074 47 H 8.272117 8.666201 10.353239 8.623424 6.853540 48 H 7.012049 7.590622 8.540734 6.864694 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410760 4.182213 6.836633 4.138275 4.804063 22 C 6.631721 7.218612 1.368576 7.985681 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715252 1.466499 9.231322 9.083546 25 C 4.525753 4.135582 7.347432 5.119586 4.766201 26 C 9.090091 9.062551 2.502870 10.451013 10.430050 27 C 8.091899 7.500341 2.474430 9.379250 8.864568 28 C 10.282359 10.051921 3.768526 11.633217 11.429334 29 C 9.407760 8.663037 3.750569 10.676558 10.014259 30 C 10.429473 9.877705 4.258803 11.740397 11.245486 31 C 11.772350 11.092339 5.685475 13.067224 12.447948 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631031 5.440121 5.704009 34 H 2.948165 4.200766 4.651192 4.234478 5.202719 35 H 4.557805 3.782430 4.045015 5.573037 4.940565 36 H 3.381294 2.936642 5.318385 4.156242 3.786664 37 H 4.560106 4.568726 4.300796 5.513607 5.517178 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353264 4.695439 7.065886 4.017489 5.210517 43 H 7.544067 8.250244 2.210291 8.889709 9.512422 44 H 5.393288 4.648543 8.085358 5.858487 5.160745 45 H 9.206265 9.448603 2.733143 10.574177 10.794244 46 H 7.338366 6.552792 2.660254 8.577085 7.901347 47 H 11.206765 11.074431 4.640916 12.568370 12.452176 48 H 9.750375 8.750815 4.615148 10.960745 10.063775 21 22 23 24 25 21 C 0.000000 22 C 6.794375 0.000000 23 C 4.761441 8.801033 0.000000 24 C 7.896413 2.531834 9.738138 0.000000 25 C 2.087146 7.657188 5.202294 8.122614 0.000000 26 C 8.912027 3.017878 11.033326 1.399100 9.211188 27 C 8.141558 3.764936 9.692208 1.398722 8.032022 28 C 9.995366 4.397607 12.129749 2.417551 10.092089 29 C 9.312555 4.943826 10.918394 2.418300 9.024135 30 C 10.181143 5.202204 12.082121 2.792497 10.010510 31 C 11.436418 6.605427 13.347039 4.219189 11.123835 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780970 6.088320 4.662067 3.880037 34 H 2.642337 4.406315 5.187477 5.937529 4.126717 35 H 6.316092 4.846451 5.701642 4.826103 6.494156 36 H 5.972464 5.788612 4.296702 6.344172 6.424794 37 H 6.863821 4.692751 5.909590 5.329496 7.510077 38 H 3.744420 5.590419 5.040342 5.599570 3.221469 39 H 4.668060 7.182954 3.362987 7.318947 4.213303 40 H 4.589982 8.502921 2.156410 9.959659 5.817700 41 H 5.635147 9.353992 2.137023 9.740796 5.274013 42 H 1.077115 6.822364 4.895892 8.238496 3.143558 43 H 7.510340 1.076282 9.768391 2.937897 8.441029 44 H 3.128021 8.504402 5.727345 8.732624 1.077061 45 H 9.000494 2.719314 11.276705 2.156614 9.517880 46 H 7.565294 4.027257 8.792156 2.139464 7.353814 47 H 10.826312 5.055482 13.115511 3.397027 10.980755 48 H 9.686376 5.882193 11.069620 3.398077 9.185602 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798952 6.118259 8.060076 7.492660 8.367447 33 H 5.702867 5.016103 6.812670 6.247308 7.051880 34 H 6.926183 6.456214 8.163862 7.768215 8.539992 35 H 6.178249 4.575585 7.103735 5.757273 6.927356 36 H 7.654006 6.268844 8.694872 7.498351 8.630576 37 H 6.517131 5.458886 7.590499 6.699512 7.673552 38 H 6.893214 5.304918 7.759293 6.383284 7.540526 39 H 8.694844 6.926453 9.576412 7.997125 9.269972 40 H 11.122607 10.213026 12.353197 11.537629 12.547796 41 H 11.112818 9.388776 12.037317 10.458745 11.743655 42 H 9.189143 8.637650 10.351359 9.863730 10.662787 43 H 2.908286 4.307749 4.241275 5.305490 5.281414 44 H 9.824001 8.502589 10.603572 9.387033 10.406316 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370146 3.318767 0.000000 34 H 9.909984 2.561310 1.772637 0.000000 35 H 8.162804 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719848 4.512908 1.770738 37 H 8.970877 2.478189 4.894801 4.821658 1.768292 38 H 8.713384 4.021779 2.544920 3.482242 3.454397 39 H 10.416475 4.278499 4.487971 4.651809 3.448747 40 H 13.901062 4.516153 6.118426 4.701618 6.456064 41 H 12.881629 5.766061 6.551629 6.204165 5.486913 42 H 11.964040 4.685923 3.630336 2.540554 6.708128 43 H 6.614328 5.154682 4.596256 5.166206 5.904583 44 H 11.432387 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834527 5.858950 6.894082 6.664587 46 H 4.584599 5.546139 4.578444 5.999227 3.685703 47 H 2.667719 8.937573 7.673756 8.976725 8.131248 48 H 2.667347 8.015246 6.766871 8.330737 5.952897 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609047 2.381088 0.000000 40 H 4.977729 6.181755 5.966492 4.938706 0.000000 41 H 4.436613 6.201640 4.705818 2.493312 4.286128 42 H 6.206947 6.988943 4.556934 5.337547 4.233847 43 H 6.830306 5.665776 6.565504 8.234413 9.341149 44 H 7.102116 8.264601 3.738351 4.569098 6.585329 45 H 7.989555 6.769672 7.381940 9.192494 11.158726 46 H 5.410856 4.803129 4.449793 5.924786 9.460710 47 H 9.690138 8.521501 8.766983 10.624901 13.251723 48 H 7.718252 7.075694 6.508794 7.981358 11.877507 41 42 43 44 45 41 H 0.000000 42 H 6.127825 0.000000 43 H 10.392870 7.468859 0.000000 44 H 5.468295 4.156282 9.291922 0.000000 45 H 11.550383 9.158336 2.244349 10.207803 0.000000 46 H 8.378455 8.120574 4.776503 7.797016 4.282069 47 H 13.082080 11.137481 4.688854 11.499822 2.448299 48 H 10.402252 10.322572 6.323705 9.440490 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900750 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4062525654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664363629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 229. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1296 812. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000690 -0.000003153 -0.000002070 2 9 0.000000409 -0.000003349 -0.000000771 3 9 0.000000121 0.000000012 -0.000000530 4 8 -0.000000267 0.000001429 0.000000601 5 7 -0.000000437 -0.000001663 0.000002786 6 7 0.000000309 0.000000201 -0.000001478 7 7 -0.000001048 -0.000000282 0.000004026 8 7 -0.000000990 -0.000002031 0.000004994 9 7 -0.000000527 0.000004803 0.000000430 10 6 0.000000035 -0.000000282 0.000000060 11 6 0.000000461 -0.000000616 -0.000001852 12 6 -0.000000175 -0.000001760 0.000001391 13 6 0.000000093 -0.000000211 -0.000000139 14 6 0.000000589 0.000001003 -0.000003073 15 6 0.000000349 -0.000001147 -0.000001649 16 6 0.000000239 -0.000001716 -0.000000571 17 6 -0.000000150 0.000001398 0.000000124 18 6 0.000000427 -0.000000636 -0.000001160 19 6 0.000000183 -0.000001703 -0.000000740 20 6 -0.000000103 0.000001492 0.000000041 21 6 -0.000000524 -0.000003046 0.000003736 22 6 0.000000513 -0.000002563 -0.000001708 23 6 0.000000127 -0.000000056 -0.000000377 24 6 0.000000124 0.000000492 -0.000001005 25 6 -0.000000934 -0.000000558 0.000005163 26 6 0.000000236 -0.000000216 -0.000001055 27 6 -0.000000056 0.000002346 -0.000000536 28 6 0.000000063 0.000000853 -0.000000556 29 6 -0.000000316 0.000003474 -0.000000301 30 6 -0.000000268 0.000002698 -0.000000150 31 6 0.000000152 0.000003999 -0.000000129 32 1 0.000000635 -0.000001814 -0.000002367 33 1 -0.000000259 -0.000001643 0.000001647 34 1 0.000000036 -0.000003176 0.000000795 35 1 0.000000422 0.000002211 -0.000002604 36 1 0.000000593 0.000001329 -0.000003193 37 1 0.000000916 0.000000717 -0.000004425 38 1 -0.000000496 0.000001415 0.000001889 39 1 -0.000000267 0.000002597 0.000000471 40 1 0.000000432 -0.000002913 -0.000001004 41 1 -0.000000234 0.000002756 0.000000248 42 1 -0.000000433 -0.000004224 0.000003133 43 1 0.000000574 -0.000003415 -0.000001723 44 1 -0.000001396 0.000000443 0.000006215 45 1 0.000000404 -0.000001642 -0.000001347 46 1 -0.000000083 0.000002896 -0.000000558 47 1 0.000000158 0.000000340 -0.000000736 48 1 -0.000000327 0.000004911 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006215 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000354 RMS 0.000000054 Search for a local minimum. Step number 208 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= -2.46D-11 DEPred=-8.14D-12 R= 3.02D+00 Trust test= 3.02D+00 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-6.07722739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00001 -0.00001 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02676 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00001 0.00001 -1.01144 D11 1.06432 0.00000 0.00000 0.00001 0.00001 1.06433 D12 3.13146 0.00000 0.00000 0.00001 0.00001 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 -0.00000 0.00000 0.00001 0.00001 -2.23645 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13197 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00001 0.00001 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00001 0.00001 -3.04000 D49 0.10128 0.00000 0.00000 0.00001 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00001 0.00001 1.18378 D51 -1.95812 0.00000 0.00000 0.00001 0.00001 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00001 0.00001 -0.93770 D53 2.20358 -0.00000 0.00000 0.00001 0.00001 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84481 0.00000 0.00000 0.00002 0.00002 1.84484 D64 -1.29075 0.00000 0.00000 0.00002 0.00002 -1.29073 D65 -2.27493 0.00000 0.00000 0.00002 0.00002 -2.27491 D66 0.87269 0.00000 0.00000 0.00002 0.00002 0.87271 D67 -0.18639 0.00000 0.00000 0.00002 0.00002 -0.18637 D68 2.96123 0.00000 0.00000 0.00002 0.00002 2.96126 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07007 0.00000 0.00000 0.00010 0.00010 -3.06998 D90 0.07122 0.00000 0.00000 0.00010 0.00010 0.07132 D91 0.07351 0.00000 0.00000 0.00010 0.00010 0.07361 D92 -3.06838 0.00000 0.00000 0.00010 0.00010 -3.06828 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13958 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00001 -0.00001 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000467 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-4.357272D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564444 2.599786 2 9 0 -3.557544 -0.955171 1.729976 3 9 0 -6.923255 -0.957184 -1.512636 4 8 0 -0.782793 0.322994 -1.210294 5 7 0 -2.190464 1.985945 0.815517 6 7 0 1.565184 -1.041344 0.233717 7 7 0 -1.982630 2.729239 -0.292352 8 7 0 -3.806270 3.454653 0.810972 9 7 0 8.666984 0.761083 -1.745552 10 6 0 -1.503975 -0.181578 -0.113333 11 6 0 -0.863022 -1.542989 0.272761 12 6 0 -1.380910 0.814008 1.059664 13 6 0 -2.968596 -0.394090 -0.487067 14 6 0 -0.774508 -2.470733 -0.935620 15 6 0 0.493433 -1.360971 0.887056 16 6 0 -3.929607 -0.773094 0.443013 17 6 0 -3.407205 -0.213366 -1.795958 18 6 0 2.658346 -0.932589 1.061968 19 6 0 -5.260549 -0.969024 0.133881 20 6 0 -4.733948 -0.399470 -2.159452 21 6 0 -3.286255 2.421645 1.449525 22 6 0 2.399022 -1.179774 2.382820 23 6 0 -5.637144 -0.774506 -1.182853 24 6 0 3.955746 -0.572924 0.480577 25 6 0 -2.976666 3.597026 -0.247182 26 6 0 5.120971 -0.528785 1.253740 27 6 0 4.036958 -0.265366 -0.881494 28 6 0 6.333029 -0.185358 0.687620 29 6 0 5.244318 0.078682 -1.459311 30 6 0 6.401060 0.120867 -0.675766 31 6 0 7.651071 0.474229 -1.265732 32 1 0 -1.516358 -1.984669 1.025810 33 1 0 -0.338578 1.115784 1.145161 34 1 0 -1.705193 0.377053 1.998909 35 1 0 -0.101489 -2.047712 -1.677005 36 1 0 -1.756175 -2.607106 -1.386138 37 1 0 -0.393841 -3.444404 -0.632669 38 1 0 -1.026778 1.259117 -1.300748 39 1 0 -2.679449 0.074487 -2.539663 40 1 0 -5.971761 -1.258687 0.891684 41 1 0 -5.066918 -0.258399 -3.176679 42 1 0 -3.653690 1.968015 2.354726 43 1 0 3.073735 -1.158499 3.221088 44 1 0 -3.098670 4.356349 -1.001239 45 1 0 5.086061 -0.768983 2.306755 46 1 0 3.137194 -0.299583 -1.477117 47 1 0 7.227859 -0.154925 1.291960 48 1 0 5.298158 0.315370 -2.512047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433325 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518685 4.240063 6.279772 0.000000 5 N 4.941241 3.369764 6.040001 2.975038 0.000000 6 N 2.557699 5.337468 8.666627 3.075643 4.858792 7 N 5.852305 4.488323 6.283994 2.841169 1.350205 8 N 7.008624 4.511428 5.880396 4.799397 2.183564 9 N 9.328494 12.824348 15.686371 9.475057 11.222456 10 C 3.786675 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119207 6.344859 2.384907 3.809207 12 C 3.543412 2.883929 6.361717 2.398239 1.445137 13 C 4.970099 2.361557 4.124099 2.411432 2.822548 14 C 3.954056 4.140968 6.358527 2.807209 4.993334 15 C 1.743271 4.157596 7.805692 2.977141 4.290719 16 C 5.210167 1.351983 3.580556 3.719848 3.282632 17 C 6.197014 3.606257 3.605016 2.741938 3.624531 18 C 2.533473 6.251722 9.921505 4.310580 5.664763 19 C 6.520917 2.334081 2.340032 4.850404 4.315309 20 C 7.351538 4.101266 2.349995 4.127286 4.583662 21 C 5.785914 3.399285 5.780887 4.212635 1.338865 22 C 1.710317 5.996443 10.105888 5.029187 5.791511 23 C 7.462301 3.583567 1.340227 4.976945 4.846976 24 C 3.971408 7.626049 11.066761 5.110329 6.666025 25 C 6.972053 4.996906 6.157740 4.057086 2.083992 26 C 4.692398 8.702024 12.365264 6.453792 7.744223 27 C 4.963129 8.060524 11.000146 4.866649 6.835863 28 C 6.063434 9.975096 13.459788 7.382101 8.796638 29 C 6.277310 9.418767 12.211703 6.037198 8.005527 30 C 6.748423 10.301420 13.394026 7.206547 8.917215 31 C 8.171208 11.689760 14.646532 8.435402 10.172153 32 H 2.788451 2.392102 6.060855 3.295996 4.032917 33 H 3.236882 3.872028 7.397233 2.524680 2.072517 34 H 3.184695 2.297466 6.429565 3.339570 2.055344 35 H 4.386791 4.974483 6.910337 2.510427 5.181397 36 H 4.820702 3.960301 5.425583 3.092553 5.111947 37 H 3.909459 4.667696 7.042290 3.831217 5.900321 38 H 5.131463 4.526934 6.302803 0.971615 2.522106 39 H 6.390508 4.478958 4.486537 2.329438 3.892301 40 H 6.938944 2.573578 2.603267 5.817682 4.983136 41 H 8.298889 5.180633 2.589078 4.749570 5.408206 42 H 5.648171 2.990749 5.848362 4.863899 2.123798 43 H 2.442510 6.799898 11.062932 6.058446 6.586812 44 H 7.925283 5.990188 6.566781 4.655635 3.121579 45 H 4.421380 8.664828 12.603445 6.928600 7.922199 46 H 4.892385 7.452164 10.081980 3.978077 6.234079 47 H 6.760360 10.823916 14.448647 8.405964 9.670322 48 H 7.097903 9.901135 12.328063 6.218728 8.363190 6 7 8 9 10 6 N 0.000000 7 N 5.203944 0.000000 8 N 7.028494 2.251491 0.000000 9 N 7.589585 10.927017 13.014345 0.000000 10 C 3.206147 2.955337 4.401940 10.344136 0.000000 11 C 2.479790 4.452505 5.824843 10.010162 1.553489 12 C 3.578266 2.420356 3.594054 10.432267 1.543457 13 C 4.636123 3.281040 4.147218 11.760312 1.526419 14 C 2.980715 5.377086 6.881305 10.012112 2.539391 15 C 1.295247 4.924603 6.456273 8.845375 2.526140 16 C 5.505315 4.074041 4.245521 12.877019 2.557949 17 C 5.434132 3.598495 4.517709 12.113552 2.540576 18 C 1.375802 6.064802 7.816786 6.845028 4.389791 19 C 6.826846 4.960199 4.705560 14.159862 3.846171 20 C 6.768924 4.565592 4.953612 13.457458 3.829727 21 C 6.083333 2.197314 1.321087 12.483825 3.520770 22 C 2.309349 6.452581 7.902801 7.752272 4.739257 23 C 7.345162 5.140495 5.021277 14.397317 4.310281 24 C 2.448498 6.838568 8.750967 5.378753 5.505854 25 C 6.509542 1.320303 1.352110 12.077345 4.057657 26 C 3.734539 7.966573 9.785676 4.820137 6.773430 27 C 2.820549 6.749088 8.844162 4.820512 5.594553 28 C 4.865294 8.865969 10.773592 3.501916 7.877828 29 C 4.202002 7.785629 9.922927 3.501749 6.886134 30 C 5.056045 8.788451 10.840392 2.586257 7.930787 31 C 6.448513 9.941868 12.019413 1.159565 9.250566 32 H 3.318611 4.916898 5.905596 10.905047 2.132823 33 H 3.017987 2.715251 4.196055 9.464786 2.150606 34 H 3.977828 3.295395 3.911182 11.034061 2.194111 35 H 2.727900 5.317444 7.084592 9.207613 2.809714 36 H 4.013349 5.451992 6.765730 10.959750 2.750786 37 H 3.219178 6.383881 7.831076 10.051028 3.485418 38 H 3.790115 2.022813 4.123750 9.716733 1.926986 39 H 5.191688 3.547347 4.891012 11.394892 2.708207 40 H 7.568733 5.763563 5.187624 15.010907 4.704396 41 H 7.498572 5.172828 5.592615 13.845849 4.699421 42 H 6.386828 3.221634 2.148615 13.041011 3.915781 43 H 3.348707 7.281868 8.626951 7.722483 5.747013 44 H 7.239596 2.096558 2.144263 12.325200 4.891239 45 H 4.094904 8.304175 9.957410 5.620080 7.044888 46 H 2.438929 6.065478 8.218353 5.636989 4.838830 47 H 5.828508 9.780673 11.619484 3.483766 8.844234 48 H 4.828559 7.985216 10.187647 3.483556 7.229785 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876367 3.848210 2.482216 0.000000 16 C 3.166333 3.065128 1.390048 3.838913 4.483978 17 C 3.538413 3.649102 1.392205 3.573091 4.871401 18 C 3.659982 4.400704 5.861055 4.259194 2.213810 19 C 4.436999 4.368967 2.443189 4.850105 5.816288 20 C 4.712469 4.803968 2.431742 4.633040 6.126273 21 C 4.793240 2.523257 3.432150 5.994426 5.376857 22 C 3.901949 4.473678 6.137172 4.769686 2.429282 23 C 5.049913 5.066339 2.783879 5.155923 6.497111 24 C 4.919831 5.544260 6.993914 5.289858 3.574052 25 C 5.581898 3.464025 3.998326 6.491620 6.157095 26 C 6.148098 6.641929 8.275848 6.581879 4.716047 27 C 5.193691 5.855462 7.017829 5.293087 4.109097 28 C 7.334741 7.787297 9.377830 7.640349 5.960094 29 C 6.552060 7.125979 8.283763 6.557441 5.490805 30 C 7.512324 8.003201 9.385694 7.633655 6.287950 31 C 8.884026 9.332717 10.683522 8.931526 7.696378 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625486 34 H 2.715768 1.085482 2.893255 4.193747 3.015112 35 H 2.153199 4.161216 3.517204 1.086993 2.720286 36 H 2.163796 4.222179 2.678756 1.088685 3.432347 37 H 2.157618 4.687470 3.994369 1.088450 2.727181 38 H 3.217848 2.427978 2.676907 3.756160 3.736628 39 H 3.718247 3.897211 2.125164 3.560884 4.885706 40 H 5.153941 5.039861 3.415770 5.640881 6.466006 41 H 5.587625 5.716932 3.413997 5.323678 6.974748 42 H 4.944649 2.859099 3.758281 6.230453 5.516778 43 H 4.933408 5.329765 7.130533 5.814563 3.485205 44 H 6.436100 4.443670 4.779954 7.212148 7.011178 45 H 6.334651 6.773685 8.533668 6.910515 4.843369 46 H 4.539808 5.299868 6.186259 4.506498 3.702071 47 H 8.272113 8.666239 10.353253 8.623396 6.853538 48 H 7.012046 7.590501 8.540673 6.864748 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743585 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410766 4.182233 6.836620 4.138283 4.804084 22 C 6.631726 7.218615 1.368576 7.985685 8.492372 23 C 2.357779 2.379790 8.595311 1.383275 1.382085 24 C 7.887983 7.715241 1.466499 9.231315 9.083536 25 C 4.525750 4.135596 7.347424 5.119584 4.766214 26 C 9.090101 9.062557 2.502870 10.451021 10.430055 27 C 8.091864 7.500301 2.474429 9.379219 8.864533 28 C 10.282362 10.051921 3.768525 11.633220 11.429333 29 C 9.407723 8.662994 3.750568 10.676524 10.014221 30 C 10.429454 9.877683 4.258802 11.740380 11.245466 31 C 11.772329 11.092313 5.685475 13.067204 12.447924 32 H 2.762488 3.830822 4.305385 3.980708 4.797045 33 H 4.117810 4.453459 3.631021 5.440120 5.704011 34 H 2.948164 4.200769 4.651182 4.234479 5.202722 35 H 4.557808 3.782425 4.045017 5.573040 4.940560 36 H 3.381301 2.936638 5.318386 4.156248 3.786661 37 H 4.560113 4.568721 4.300797 5.513615 5.517175 38 H 3.949303 2.842512 4.895522 4.994756 4.151072 39 H 3.343298 1.079623 6.517515 3.859900 2.142466 40 H 2.146509 3.859153 8.637945 1.078886 3.402921 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353276 4.695461 7.065871 4.017505 5.210542 43 H 7.544073 8.250249 2.210290 8.889714 9.512426 44 H 5.393283 4.648555 8.085352 5.858483 5.160757 45 H 9.206293 9.448626 2.733141 10.574201 10.794264 46 H 7.338309 6.552729 2.660252 8.577036 7.901293 47 H 11.206779 11.074441 4.640916 12.568382 12.452184 48 H 9.750322 8.750754 4.615147 10.960697 10.063721 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761457 8.801036 0.000000 24 C 7.896384 2.531834 9.738130 0.000000 25 C 2.087147 7.657202 5.202299 8.122588 0.000000 26 C 8.912060 3.017882 11.033332 1.399100 9.211233 27 C 8.141445 3.764933 9.692176 1.398722 8.031895 28 C 9.995378 4.397610 12.129749 2.417550 10.092111 29 C 9.312436 4.943823 10.918359 2.418300 9.023999 30 C 10.181086 5.202204 12.082102 2.792497 10.010450 31 C 11.436352 6.605428 13.347017 4.219188 11.123763 32 H 4.767354 4.221319 4.829448 5.677519 5.908326 33 H 3.238319 3.780984 6.088320 4.662041 3.880037 34 H 2.642336 4.406322 5.187479 5.937509 4.126717 35 H 6.316097 4.846447 5.701642 4.826108 6.494159 36 H 5.972475 5.788608 4.296704 6.344176 6.424801 37 H 6.863827 4.692740 5.909593 5.329505 7.510081 38 H 3.744424 5.590435 5.040337 5.599556 3.221472 39 H 4.668081 7.182957 3.362987 7.318935 4.213323 40 H 4.589986 8.502925 2.156410 9.959653 5.817694 41 H 5.635171 9.353995 2.137022 9.740786 5.274031 42 H 1.077115 6.822367 4.895914 8.238466 3.143559 43 H 7.510348 1.076282 9.768396 2.937898 8.441046 44 H 3.128021 8.504419 5.727347 8.732599 1.077061 45 H 9.000590 2.719322 11.276725 2.156613 9.517993 46 H 7.565118 4.027250 8.792107 2.139464 7.353610 47 H 10.826363 5.055488 13.115521 3.397027 10.980821 48 H 9.686206 5.882190 11.069571 3.398077 9.185400 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782169 0.000000 29 C 2.782963 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397776 0.000000 31 C 3.708798 3.708970 2.447013 2.446711 1.426692 32 H 6.798948 6.118262 8.060073 7.492662 8.367446 33 H 5.702901 5.015997 6.812684 6.247206 7.051834 34 H 6.926206 6.456138 8.163871 7.768140 8.539956 35 H 6.178228 4.575624 7.103720 5.757308 6.927363 36 H 7.653987 6.268875 8.694858 7.498381 8.630583 37 H 6.517095 5.458953 7.590476 6.699575 7.673572 38 H 6.893245 5.304832 7.759309 6.383197 7.540490 39 H 8.694850 6.926409 9.576411 7.997078 9.269947 40 H 11.122615 10.212997 12.353200 11.537598 12.547780 41 H 11.112822 9.388742 12.037314 10.458707 11.743634 42 H 9.189171 8.637544 10.351368 9.863620 10.662731 43 H 2.908294 4.307744 4.241281 5.305486 5.281415 44 H 9.824051 8.502457 10.603598 9.386890 10.406254 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.387000 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863308 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370095 3.318767 0.000000 34 H 9.909944 2.561310 1.772638 0.000000 35 H 8.162813 3.051400 4.246003 4.686544 0.000000 36 H 9.899768 2.502486 4.719848 4.512909 1.770738 37 H 8.970901 2.478190 4.894798 4.821657 1.768292 38 H 8.713343 4.021779 2.544923 3.482243 3.454395 39 H 10.416446 4.278493 4.487974 4.651812 3.448737 40 H 13.901044 4.516155 6.118424 4.701617 6.456069 41 H 12.881604 5.766056 6.551632 6.204168 5.486907 42 H 11.963977 4.685927 3.630332 2.540553 6.708133 43 H 6.614330 5.154682 4.596272 5.166216 5.904580 44 H 11.432312 6.842598 4.767222 5.174695 7.102940 45 H 4.570286 6.834519 5.859041 6.894149 6.664546 46 H 4.584600 5.546143 4.578275 5.999108 3.685780 47 H 2.667720 8.937569 7.673801 8.976758 8.131220 48 H 2.667347 8.015250 6.766729 8.330633 5.952952 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061698 4.609037 2.381089 0.000000 40 H 4.977738 6.181764 5.966486 4.938706 0.000000 41 H 4.436607 6.201634 4.705816 2.493313 4.286128 42 H 6.206960 6.988951 4.556939 5.337568 4.233858 43 H 6.830302 5.665764 6.565521 8.234417 9.341154 44 H 7.102123 8.264605 3.738354 4.569118 6.585320 45 H 7.989515 6.769595 7.382010 9.192517 11.158749 46 H 5.410915 4.803249 4.449642 5.924717 9.460664 47 H 9.690112 8.521454 8.767022 10.624911 13.251736 48 H 7.718300 7.075791 6.508665 7.981291 11.877463 41 42 43 44 45 41 H 0.000000 42 H 6.127852 0.000000 43 H 10.392874 7.468863 0.000000 44 H 5.468312 4.156283 9.291942 0.000000 45 H 11.550400 9.158423 2.244367 10.207923 0.000000 46 H 8.378404 8.120414 4.776494 7.796805 4.282068 47 H 13.082086 11.137525 4.688864 11.499894 2.448301 48 H 10.402199 10.322417 6.323700 9.440274 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473664 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900734 0.0620333 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4070707436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3672545471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000004 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 189. Iteration 1 A*A^-1 deviation from orthogonality is 3.62D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 482. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1296 812. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000705 -0.000003473 -0.000002005 2 9 0.000000411 -0.000003325 -0.000000857 3 9 0.000000151 0.000000008 -0.000000496 4 8 -0.000000207 0.000001298 0.000000696 5 7 -0.000000411 -0.000001766 0.000002934 6 7 0.000000317 0.000000034 -0.000001405 7 7 -0.000000640 -0.000000038 0.000004068 8 7 -0.000001014 -0.000002218 0.000005110 9 7 -0.000000250 0.000004854 0.000000299 10 6 0.000000027 -0.000000261 -0.000000070 11 6 0.000000416 -0.000000564 -0.000001799 12 6 -0.000000269 -0.000001831 0.000001235 13 6 0.000000006 -0.000000229 -0.000000123 14 6 0.000000622 0.000001000 -0.000003133 15 6 0.000000404 -0.000000892 -0.000001697 16 6 0.000000159 -0.000001775 -0.000000540 17 6 -0.000000125 0.000001408 0.000000161 18 6 0.000000338 -0.000000718 -0.000001404 19 6 0.000000401 -0.000001701 -0.000000602 20 6 -0.000000126 0.000001508 0.000000032 21 6 -0.000000712 -0.000002733 0.000003604 22 6 0.000000485 -0.000002310 -0.000001672 23 6 -0.000000001 -0.000000057 -0.000000486 24 6 0.000000198 0.000000474 -0.000000954 25 6 -0.000001215 -0.000000701 0.000005197 26 6 0.000000258 -0.000000176 -0.000001040 27 6 0.000000025 0.000002342 -0.000000659 28 6 0.000000152 0.000000954 -0.000000811 29 6 -0.000000066 0.000003455 -0.000000175 30 6 -0.000000002 0.000002767 -0.000000356 31 6 -0.000000771 0.000003778 0.000000309 32 1 0.000000654 -0.000001801 -0.000002419 33 1 -0.000000247 -0.000001620 0.000001656 34 1 0.000000050 -0.000003153 0.000000782 35 1 0.000000422 0.000002190 -0.000002582 36 1 0.000000610 0.000001344 -0.000003171 37 1 0.000000904 0.000000728 -0.000004412 38 1 -0.000000517 0.000001429 0.000001937 39 1 -0.000000289 0.000002604 0.000000477 40 1 0.000000387 -0.000002925 -0.000001026 41 1 -0.000000233 0.000002767 0.000000223 42 1 -0.000000339 -0.000004171 0.000003094 43 1 0.000000603 -0.000003385 -0.000001645 44 1 -0.000001359 0.000000404 0.000006234 45 1 0.000000405 -0.000001594 -0.000001343 46 1 -0.000000049 0.000002858 -0.000000540 47 1 0.000000088 0.000000370 -0.000000722 48 1 -0.000000359 0.000004845 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006234 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000051 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -1.68D-11 DEPred=-4.36D-11 R= 3.86D-01 Trust test= 3.86D-01 RLast= 2.09D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-4.07360573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63754 0.36246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 -0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 -0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 0.00000 2.07563 A47 2.20751 0.00000 -0.00000 0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12574 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 -0.00000 0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07493 0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02676 -0.00000 -0.00000 -0.00000 -0.00001 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 -0.00000 -0.00000 -1.01144 D11 1.06433 -0.00000 -0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 -0.00000 -0.00000 3.13147 D13 1.97097 -0.00000 -0.00001 -0.00001 -0.00001 1.97096 D14 -2.23645 0.00000 -0.00001 -0.00000 -0.00001 -2.23646 D15 -0.16931 -0.00000 -0.00001 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00000 0.00001 -3.01607 D19 0.13197 0.00000 0.00000 0.00000 0.00001 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D21 3.13134 -0.00000 -0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 -0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90941 0.00000 -0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 -0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84484 -0.00000 -0.00001 -0.00000 -0.00001 1.84483 D64 -1.29073 -0.00000 -0.00001 -0.00000 -0.00001 -1.29073 D65 -2.27491 -0.00000 -0.00001 -0.00000 -0.00001 -2.27492 D66 0.87271 -0.00000 -0.00001 -0.00000 -0.00001 0.87271 D67 -0.18637 -0.00000 -0.00001 -0.00000 -0.00001 -0.18638 D68 2.96126 -0.00000 -0.00001 -0.00000 -0.00001 2.96125 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 -0.00000 -0.00000 3.13577 D78 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D88 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.06998 -0.00000 -0.00003 0.00000 -0.00003 -3.07001 D90 0.07132 -0.00000 -0.00003 0.00000 -0.00003 0.07128 D91 0.07361 -0.00000 -0.00004 0.00000 -0.00003 0.07358 D92 -3.06828 -0.00000 -0.00004 0.00000 -0.00003 -3.06831 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13958 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 0.00000 -0.00000 0.00740 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 -0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 -0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.478929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564434 2.599783 2 9 0 -3.557544 -0.955188 1.729971 3 9 0 -6.923253 -0.957185 -1.512643 4 8 0 -0.782794 0.323008 -1.210287 5 7 0 -2.190472 1.985944 0.815531 6 7 0 1.565187 -1.041342 0.233712 7 7 0 -1.982635 2.729247 -0.292331 8 7 0 -3.806289 3.454640 0.810983 9 7 0 8.666996 0.761053 -1.745556 10 6 0 -1.503976 -0.181573 -0.113330 11 6 0 -0.863020 -1.542984 0.272756 12 6 0 -1.380916 0.814007 1.059673 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774504 -2.470720 -0.935630 15 6 0 0.493436 -1.360966 0.887052 16 6 0 -3.929607 -0.773102 0.443009 17 6 0 -3.407206 -0.213351 -1.795956 18 6 0 2.658349 -0.932584 1.061963 19 6 0 -5.260547 -0.969034 0.133875 20 6 0 -4.733948 -0.399457 -2.159453 21 6 0 -3.286272 2.421632 1.449534 22 6 0 2.399023 -1.179763 2.382816 23 6 0 -5.637143 -0.774505 -1.182858 24 6 0 3.955750 -0.572924 0.480573 25 6 0 -2.976678 3.597026 -0.247163 26 6 0 5.120967 -0.528745 1.253747 27 6 0 4.036972 -0.265413 -0.881508 28 6 0 6.333027 -0.185326 0.687626 29 6 0 5.244334 0.078628 -1.459325 30 6 0 6.401069 0.120852 -0.675770 31 6 0 7.651082 0.474206 -1.265735 32 1 0 -1.516354 -1.984670 1.025803 33 1 0 -0.338585 1.115786 1.145174 34 1 0 -1.705199 0.377046 1.998915 35 1 0 -0.101485 -2.047695 -1.677013 36 1 0 -1.756171 -2.607093 -1.386149 37 1 0 -0.393836 -3.444393 -0.632684 38 1 0 -1.026779 1.259132 -1.300734 39 1 0 -2.679451 0.074511 -2.539658 40 1 0 -5.971760 -1.258706 0.891675 41 1 0 -5.066918 -0.258377 -3.176678 42 1 0 -3.653710 1.967994 2.354729 43 1 0 3.073734 -1.158487 3.221085 44 1 0 -3.098681 4.356353 -1.001216 45 1 0 5.086049 -0.768904 2.306770 46 1 0 3.137215 -0.299659 -1.477139 47 1 0 7.227850 -0.154861 1.291974 48 1 0 5.298182 0.315279 -2.512068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433323 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518678 4.240063 6.279773 0.000000 5 N 4.941232 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075647 4.858802 7 N 5.852294 4.488330 6.283999 2.841170 1.350205 8 N 7.008616 4.511430 5.880383 4.799393 2.183564 9 N 9.328493 12.824357 15.686378 9.475069 11.222483 10 C 3.786671 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344859 2.384907 3.809208 12 C 3.543404 2.883932 6.361716 2.398238 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822549 14 C 3.954060 4.140963 6.358525 2.807209 4.993334 15 C 1.743271 4.157596 7.805693 2.977139 4.290720 16 C 5.210165 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251725 9.921507 4.310579 5.664768 19 C 6.520916 2.334081 2.340032 4.850404 4.315311 20 C 7.351538 4.101266 2.349995 4.127286 4.583660 21 C 5.785908 3.399286 5.780876 4.212632 1.338865 22 C 1.710317 5.996443 10.105888 5.029182 5.791506 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626054 11.066764 5.110332 6.666037 25 C 6.972043 4.996911 6.157737 4.057083 2.083992 26 C 4.692397 8.702022 12.365262 6.453785 7.744213 27 C 4.963131 8.060538 11.000155 4.866670 6.835906 28 C 6.063433 9.975097 13.459788 7.382099 8.796636 29 C 6.277311 9.418781 12.211713 6.037219 8.005571 30 C 6.748423 10.301428 13.394031 7.206557 8.917237 31 C 8.171208 11.689769 14.646538 8.435413 10.172178 32 H 2.788453 2.392099 6.060857 3.295996 4.032917 33 H 3.236870 3.872030 7.397232 2.524681 2.072517 34 H 3.184689 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974480 6.910336 2.510428 5.181398 36 H 4.820705 3.960295 5.425581 3.092553 5.111946 37 H 3.909467 4.667690 7.042288 3.831217 5.900321 38 H 5.131454 4.526937 6.302806 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938943 2.573578 2.603267 5.817683 4.983140 41 H 8.298889 5.180633 2.589078 4.749571 5.408202 42 H 5.648167 2.990747 5.848346 4.863895 2.123798 43 H 2.442510 6.799897 11.062932 6.058440 6.586806 44 H 7.925273 5.990193 6.566780 4.655633 3.121579 45 H 4.421379 8.664819 12.603440 6.928584 7.922168 46 H 4.892388 7.452185 10.081994 3.978114 6.234145 47 H 6.760358 10.823913 14.448644 8.405956 9.670307 48 H 7.097904 9.901155 12.328078 6.218759 8.363252 6 7 8 9 10 6 N 0.000000 7 N 5.203951 0.000000 8 N 7.028503 2.251491 0.000000 9 N 7.589586 10.927044 13.014382 0.000000 10 C 3.206152 2.955338 4.401936 10.344147 0.000000 11 C 2.479790 4.452507 5.824840 10.010163 1.553489 12 C 3.578276 2.420356 3.594054 10.432289 1.543457 13 C 4.636126 3.281044 4.147210 11.760321 1.526419 14 C 2.980711 5.377088 6.881299 10.012106 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074048 4.245517 12.877028 2.557949 17 C 5.434135 3.598496 4.517694 12.113561 2.540576 18 C 1.375802 6.064804 7.816794 6.845028 4.389793 19 C 6.826848 4.960206 4.705554 14.159870 3.846171 20 C 6.768927 4.565595 4.953595 13.457466 3.829727 21 C 6.083343 2.197314 1.321087 12.483858 3.520766 22 C 2.309349 6.452573 7.902800 7.752271 4.739254 23 C 7.345164 5.140500 5.021264 14.397325 4.310281 24 C 2.448498 6.838576 8.750982 5.378753 5.505859 25 C 6.509550 1.320303 1.352110 12.077378 4.057655 26 C 3.734541 7.966557 9.785668 4.820136 6.773426 27 C 2.820550 6.749132 8.844211 4.820512 5.594572 28 C 4.865295 8.865962 10.773593 3.501916 7.877827 29 C 4.202003 7.785675 9.922980 3.501749 6.886153 30 C 5.056046 8.788472 10.840421 2.586257 7.930797 31 C 6.448514 9.941892 12.019446 1.159565 9.250577 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.017999 2.715249 4.196057 9.464811 2.150606 34 H 3.977838 3.295395 3.911182 11.034081 2.194111 35 H 2.727895 5.317447 7.084588 9.207607 2.809715 36 H 4.013346 5.451994 6.765721 10.959744 2.750785 37 H 3.219172 6.383882 7.831071 10.051016 3.485418 38 H 3.790118 2.022814 4.123746 9.716750 1.926986 39 H 5.191692 3.547345 4.890996 11.394902 2.708208 40 H 7.568734 5.763571 5.187620 15.010915 4.704396 41 H 7.498574 5.172829 5.592596 13.845856 4.699421 42 H 6.386839 3.221634 2.148615 13.041044 3.915777 43 H 3.348707 7.281857 8.626949 7.722482 5.747010 44 H 7.239602 2.096557 2.144263 12.325234 4.891237 45 H 4.094907 8.304136 9.957378 5.620080 7.044876 46 H 2.438929 6.065551 8.218425 5.636988 4.838861 47 H 5.828509 9.780652 11.619470 3.483766 8.844229 48 H 4.828559 7.985285 10.187721 3.483556 7.229811 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483978 17 C 3.538415 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400710 5.861057 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850102 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432143 5.994421 5.376859 22 C 3.901949 4.473675 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155921 6.497111 24 C 4.919832 5.544271 6.993918 5.289855 3.574053 25 C 5.581896 3.464025 3.998324 6.491617 6.157094 26 C 6.148099 6.641922 8.275845 6.581885 4.716048 27 C 5.193692 5.855497 7.017844 5.293072 4.109098 28 C 7.334742 7.787297 9.377830 7.640352 5.960095 29 C 6.552061 7.126014 8.283778 6.557427 5.490806 30 C 7.512325 8.003219 9.385702 7.633650 6.287951 31 C 8.884027 9.332736 10.683531 8.931520 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193748 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676908 3.756160 3.736625 39 H 3.718250 3.897209 2.125164 3.560889 4.885708 40 H 5.153940 5.039862 3.415770 5.640877 6.466006 41 H 5.587627 5.716930 3.413998 5.323681 6.974750 42 H 4.944646 2.859099 3.758272 6.230447 5.516780 43 H 4.933408 5.329760 7.130530 5.814566 3.485205 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334653 6.773662 8.533659 6.910530 4.843370 46 H 4.539809 5.299922 6.186283 4.506471 3.702072 47 H 8.272114 8.666229 10.353248 8.623404 6.853539 48 H 7.012047 7.590548 8.540695 6.864726 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410761 4.182220 6.836628 4.138277 4.804070 22 C 6.631725 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887987 7.715244 1.466499 9.231318 9.083539 25 C 4.525751 4.135588 7.347428 5.119585 4.766207 26 C 9.090099 9.062555 2.502870 10.451020 10.430053 27 C 8.091877 7.500314 2.474429 9.379230 8.864545 28 C 10.282362 10.051920 3.768525 11.633220 11.429333 29 C 9.407737 8.663009 3.750569 10.676536 10.014233 30 C 10.429462 9.877690 4.258802 11.740386 11.245472 31 C 11.772337 11.092321 5.685474 13.067211 12.447931 32 H 2.762487 3.830824 4.305385 3.980708 4.797048 33 H 4.117811 4.453458 3.631027 5.440120 5.704010 34 H 2.948164 4.200767 4.651189 4.234478 5.202720 35 H 4.557806 3.782427 4.045015 5.573037 4.940562 36 H 3.381296 2.936640 5.318385 4.156244 3.786662 37 H 4.560109 4.568724 4.300796 5.513610 5.517176 38 H 3.949306 2.842514 4.895521 4.994759 4.151074 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353267 4.695447 7.065881 4.017494 5.210526 43 H 7.544072 8.250247 2.210291 8.889714 9.512425 44 H 5.393286 4.648548 8.085355 5.858485 5.160750 45 H 9.206285 9.448618 2.733142 10.574194 10.794257 46 H 7.338330 6.552751 2.660253 8.577053 7.901311 47 H 11.206776 11.074437 4.640916 12.568379 12.452181 48 H 9.750341 8.750774 4.615147 10.960714 10.063738 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761446 8.801035 0.000000 24 C 7.896399 2.531834 9.738133 0.000000 25 C 2.087146 7.657196 5.202296 8.122600 0.000000 26 C 8.912055 3.017881 11.033330 1.399100 9.211220 27 C 8.141490 3.764934 9.692187 1.398722 8.031943 28 C 9.995381 4.397609 12.129749 2.417550 10.092107 29 C 9.312484 4.943824 10.918370 2.418300 9.024051 30 C 10.181113 5.202204 12.082108 2.792497 10.010475 31 C 11.436383 6.605427 13.347024 4.219188 11.123793 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238321 3.780979 6.088320 4.662054 3.880037 34 H 2.642336 4.406322 5.187478 5.937520 4.126717 35 H 6.316093 4.846448 5.701641 4.826104 6.494157 36 H 5.972468 5.788610 4.296702 6.344173 6.424796 37 H 6.863823 4.692745 5.909591 5.329500 7.510078 38 H 3.744420 5.590426 5.040340 5.599560 3.221469 39 H 4.668068 7.182956 3.362987 7.318938 4.213311 40 H 4.589982 8.502925 2.156410 9.959656 5.817697 41 H 5.635156 9.353994 2.137022 9.740788 5.274021 42 H 1.077115 6.822370 4.895899 8.238483 3.143558 43 H 7.510348 1.076282 9.768395 2.937898 8.441039 44 H 3.128021 8.504411 5.727346 8.732610 1.077061 45 H 9.000563 2.719320 11.276719 2.156613 9.517956 46 H 7.565184 4.027253 8.792124 2.139464 7.353685 47 H 10.826352 5.055486 13.115518 3.397027 10.980801 48 H 9.686272 5.882191 11.069588 3.398077 9.185476 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367446 33 H 5.702893 5.016039 6.812683 6.247248 7.051856 34 H 6.926203 6.456169 8.163873 7.768172 8.539974 35 H 6.178233 4.575608 7.103723 5.757293 6.927358 36 H 7.653993 6.268862 8.694862 7.498368 8.630578 37 H 6.517106 5.458927 7.590482 6.699550 7.673562 38 H 6.893233 5.304862 7.759303 6.383228 7.540503 39 H 8.694847 6.926424 9.576410 7.997093 9.269955 40 H 11.122614 10.213008 12.353200 11.537609 12.547787 41 H 11.112820 9.388752 12.037314 10.458718 11.743640 42 H 9.189169 8.637588 10.351373 9.863665 10.662759 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824035 8.502506 10.603592 9.386943 10.406279 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370119 3.318767 0.000000 34 H 9.909963 2.561310 1.772637 0.000000 35 H 8.162807 3.051400 4.246006 4.686546 0.000000 36 H 9.899763 2.502486 4.719848 4.512908 1.770738 37 H 8.970890 2.478189 4.894800 4.821658 1.768292 38 H 8.713358 4.021779 2.544921 3.482242 3.454397 39 H 10.416455 4.278496 4.487972 4.651810 3.448742 40 H 13.901051 4.516155 6.118425 4.701617 6.456066 41 H 12.881611 5.766059 6.551630 6.204166 5.486909 42 H 11.964007 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154683 4.596265 5.166214 5.904581 44 H 11.432342 6.842597 4.767221 5.174695 7.102937 45 H 4.570286 6.834522 5.859012 6.894130 6.664559 46 H 4.584599 5.546141 4.578340 5.999154 3.685750 47 H 2.667719 8.937570 7.673789 8.976752 8.131228 48 H 2.667347 8.015249 6.766785 8.330675 5.952930 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061703 4.609042 2.381089 0.000000 40 H 4.977732 6.181758 5.966490 4.938706 0.000000 41 H 4.436610 6.201637 4.705818 2.493313 4.286128 42 H 6.206951 6.988945 4.556935 5.337555 4.233849 43 H 6.830304 5.665770 6.565511 8.234415 9.341154 44 H 7.102118 8.264602 3.738351 4.569107 6.585325 45 H 7.989528 6.769621 7.381984 9.192508 11.158743 46 H 5.410892 4.803204 4.449696 5.924741 9.460680 47 H 9.690120 8.521469 8.767007 10.624906 13.251733 48 H 7.718280 7.075754 6.508712 7.981313 11.877478 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392872 7.468866 0.000000 44 H 5.468302 4.156283 9.291933 0.000000 45 H 11.550393 9.158400 2.244361 10.207882 0.000000 46 H 8.378421 8.120475 4.776497 7.796881 4.282069 47 H 13.082083 11.137518 4.688861 11.499871 2.448300 48 H 10.402216 10.322478 6.323702 9.440353 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067763527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669601505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1450 415. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000526 -0.000003312 -0.000001879 2 9 0.000000396 -0.000003335 -0.000000833 3 9 0.000000119 0.000000010 -0.000000523 4 8 -0.000000217 0.000001343 0.000000639 5 7 -0.000000572 -0.000001840 0.000003192 6 7 0.000000348 0.000000123 -0.000001173 7 7 -0.000000716 -0.000000136 0.000003719 8 7 -0.000000733 -0.000002341 0.000005057 9 7 -0.000000410 0.000004830 0.000000371 10 6 0.000000037 -0.000000322 -0.000000023 11 6 0.000000402 -0.000000608 -0.000001811 12 6 -0.000000126 -0.000001891 0.000001306 13 6 0.000000033 -0.000000199 -0.000000090 14 6 0.000000609 0.000001018 -0.000003095 15 6 0.000000666 -0.000000969 -0.000001921 16 6 0.000000221 -0.000001737 -0.000000532 17 6 -0.000000127 0.000001401 0.000000134 18 6 0.000000198 -0.000000633 -0.000001681 19 6 0.000000292 -0.000001697 -0.000000673 20 6 -0.000000103 0.000001503 0.000000010 21 6 -0.000000781 -0.000002684 0.000003603 22 6 0.000000619 -0.000002464 -0.000001695 23 6 0.000000063 -0.000000062 -0.000000397 24 6 0.000000178 0.000000490 -0.000000958 25 6 -0.000001342 -0.000000437 0.000005327 26 6 0.000000113 -0.000000225 -0.000001074 27 6 -0.000000064 0.000002318 -0.000000470 28 6 0.000000083 0.000000863 -0.000000538 29 6 -0.000000340 0.000003455 -0.000000284 30 6 -0.000000135 0.000002746 -0.000000294 31 6 -0.000000136 0.000003926 0.000000018 32 1 0.000000627 -0.000001812 -0.000002374 33 1 -0.000000227 -0.000001611 0.000001649 34 1 0.000000027 -0.000003162 0.000000798 35 1 0.000000414 0.000002198 -0.000002581 36 1 0.000000601 0.000001333 -0.000003185 37 1 0.000000909 0.000000726 -0.000004422 38 1 -0.000000520 0.000001448 0.000001905 39 1 -0.000000269 0.000002601 0.000000466 40 1 0.000000412 -0.000002916 -0.000001014 41 1 -0.000000237 0.000002759 0.000000236 42 1 -0.000000342 -0.000004194 0.000003044 43 1 0.000000616 -0.000003409 -0.000001628 44 1 -0.000001341 0.000000392 0.000006220 45 1 0.000000421 -0.000001624 -0.000001359 46 1 -0.000000035 0.000002886 -0.000000530 47 1 0.000000169 0.000000350 -0.000000719 48 1 -0.000000327 0.000004896 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000044 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -3.50D-11 DEPred=-1.48D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-2.35569740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12574 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06433 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23646 0.00000 0.00000 0.00001 0.00001 -2.23645 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01608 D19 0.13198 0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95881 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20359 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 0.00000 0.00000 0.00001 0.00001 1.84484 D64 -1.29073 0.00000 0.00000 0.00001 0.00001 -1.29072 D65 -2.27492 0.00000 0.00000 0.00001 0.00001 -2.27490 D66 0.87271 0.00000 0.00000 0.00001 0.00001 0.87272 D67 -0.18638 0.00000 0.00000 0.00001 0.00001 -0.18636 D68 2.96125 0.00000 0.00000 0.00001 0.00001 2.96126 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13577 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00001 0.00001 -3.13942 D87 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07001 0.00000 0.00000 0.00005 0.00005 -3.06996 D90 0.07128 0.00000 0.00000 0.00005 0.00005 0.07134 D91 0.07358 0.00000 0.00000 0.00006 0.00006 0.07363 D92 -3.06831 0.00000 0.00000 0.00006 0.00006 -3.06826 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13958 D102 0.00740 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13389 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.378669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564447 2.599789 2 9 0 -3.557543 -0.955164 1.729979 3 9 0 -6.923255 -0.957184 -1.512632 4 8 0 -0.782792 0.322988 -1.210296 5 7 0 -2.190460 1.985947 0.815511 6 7 0 1.565184 -1.041345 0.233719 7 7 0 -1.982626 2.729237 -0.292360 8 7 0 -3.806267 3.454653 0.810962 9 7 0 8.666979 0.761094 -1.745551 10 6 0 -1.503974 -0.181580 -0.113334 11 6 0 -0.863023 -1.542990 0.272764 12 6 0 -1.380907 0.814009 1.059661 13 6 0 -2.968596 -0.394091 -0.487066 14 6 0 -0.774509 -2.470737 -0.935614 15 6 0 0.493433 -1.360972 0.887059 16 6 0 -3.929607 -0.773091 0.443015 17 6 0 -3.407205 -0.213371 -1.795958 18 6 0 2.658346 -0.932590 1.061969 19 6 0 -5.260549 -0.969020 0.133884 20 6 0 -4.733948 -0.399475 -2.159451 21 6 0 -3.286252 2.421647 1.449518 22 6 0 2.399022 -1.179776 2.382821 23 6 0 -5.637144 -0.774506 -1.182850 24 6 0 3.955745 -0.572924 0.480578 25 6 0 -2.976663 3.597024 -0.247192 26 6 0 5.120974 -0.528808 1.253737 27 6 0 4.036951 -0.265342 -0.881487 28 6 0 6.333031 -0.185378 0.687616 29 6 0 5.244310 0.078710 -1.459305 30 6 0 6.401057 0.120873 -0.675765 31 6 0 7.651067 0.474237 -1.265730 32 1 0 -1.516359 -1.984668 1.025814 33 1 0 -0.338575 1.115784 1.145156 34 1 0 -1.705189 0.377057 1.998907 35 1 0 -0.101488 -2.047720 -1.677000 36 1 0 -1.756176 -2.607110 -1.386133 37 1 0 -0.393844 -3.444409 -0.632660 38 1 0 -1.026776 1.259111 -1.300752 39 1 0 -2.679449 0.074478 -2.539664 40 1 0 -5.971762 -1.258679 0.891689 41 1 0 -5.066918 -0.258407 -3.176678 42 1 0 -3.653686 1.968020 2.354720 43 1 0 3.073735 -1.158499 3.221090 44 1 0 -3.098667 4.356345 -1.001252 45 1 0 5.086068 -0.769027 2.306747 46 1 0 3.137184 -0.299542 -1.477106 47 1 0 7.227865 -0.154962 1.291952 48 1 0 5.298146 0.315417 -2.512036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433327 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518687 4.240063 6.279772 0.000000 5 N 4.941245 3.369762 6.040002 2.975039 0.000000 6 N 2.557699 5.337466 8.666627 3.075642 4.858789 7 N 5.852309 4.488321 6.283994 2.841170 1.350205 8 N 7.008627 4.511424 5.880392 4.799397 2.183564 9 N 9.328493 12.824343 15.686368 9.475051 11.222445 10 C 3.786678 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119207 6.344859 2.384907 3.809207 12 C 3.543416 2.883929 6.361717 2.398239 1.445137 13 C 4.970101 2.361557 4.124099 2.411432 2.822549 14 C 3.954054 4.140969 6.358528 2.807209 4.993334 15 C 1.743271 4.157596 7.805692 2.977142 4.290718 16 C 5.210168 1.351983 3.580555 3.719848 3.282632 17 C 6.197016 3.606257 3.605016 2.741938 3.624533 18 C 2.533473 6.251721 9.921505 4.310579 5.664761 19 C 6.520918 2.334081 2.340032 4.850404 4.315309 20 C 7.351540 4.101266 2.349995 4.127286 4.583663 21 C 5.785918 3.399281 5.780885 4.212635 1.338865 22 C 1.710317 5.996443 10.105888 5.029189 5.791512 23 C 7.462302 3.583567 1.340227 4.976945 4.846976 24 C 3.971408 7.626047 11.066760 5.110327 6.666020 25 C 6.972057 4.996903 6.157738 4.057086 2.083992 26 C 4.692398 8.702026 12.365265 6.453795 7.744230 27 C 4.963129 8.060518 11.000142 4.866638 6.835843 28 C 6.063434 9.975097 13.459789 7.382103 8.796642 29 C 6.277310 9.418760 12.211698 6.037187 8.005507 30 C 6.748422 10.301416 13.394023 7.206543 8.917206 31 C 8.171207 11.689756 14.646529 8.435397 10.172143 32 H 2.788451 2.392103 6.060855 3.295996 4.032917 33 H 3.236887 3.872028 7.397233 2.524680 2.072517 34 H 3.184698 2.297466 6.429566 3.339570 2.055344 35 H 4.386789 4.974485 6.910340 2.510427 5.181398 36 H 4.820701 3.960303 5.425585 3.092551 5.111948 37 H 3.909456 4.667697 7.042290 3.831217 5.900321 38 H 5.131467 4.526934 6.302803 0.971615 2.522106 39 H 6.390509 4.478957 4.486537 2.329439 3.892303 40 H 6.938945 2.573578 2.603267 5.817682 4.983136 41 H 8.298890 5.180633 2.589078 4.749570 5.408208 42 H 5.648173 2.990744 5.848360 4.863898 2.123798 43 H 2.442510 6.799898 11.062932 6.058448 6.586812 44 H 7.925288 5.990185 6.566778 4.655636 3.121579 45 H 4.421380 8.664833 12.603448 6.928608 7.922217 46 H 4.892384 7.452154 10.081974 3.978057 6.234047 47 H 6.760360 10.823919 14.448649 8.405968 9.670333 48 H 7.097902 9.901126 12.328057 6.218713 8.363161 6 7 8 9 10 6 N 0.000000 7 N 5.203941 0.000000 8 N 7.028491 2.251491 0.000000 9 N 7.589584 10.927005 13.014333 0.000000 10 C 3.206145 2.955337 4.401939 10.344131 0.000000 11 C 2.479790 4.452506 5.824842 10.010161 1.553489 12 C 3.578263 2.420356 3.594054 10.432258 1.543457 13 C 4.636122 3.281041 4.147216 11.760307 1.526419 14 C 2.980716 5.377087 6.881303 10.012114 2.539391 15 C 1.295247 4.924603 6.456273 8.845374 2.526140 16 C 5.505314 4.074041 4.245517 12.877015 2.557949 17 C 5.434131 3.598497 4.517708 12.113548 2.540576 18 C 1.375801 6.064801 7.816785 6.845028 4.389790 19 C 6.826845 4.960198 4.705556 14.159858 3.846171 20 C 6.768923 4.565594 4.953610 13.457455 3.829727 21 C 6.083330 2.197314 1.321087 12.483814 3.520769 22 C 2.309349 6.452583 7.902803 7.752271 4.739258 23 C 7.345162 5.140496 5.021273 14.397313 4.310281 24 C 2.448497 6.838564 8.750963 5.378753 5.505852 25 C 6.509540 1.320303 1.352110 12.077333 4.057657 26 C 3.734538 7.966581 9.785686 4.820137 6.773432 27 C 2.820549 6.749066 8.844140 4.820512 5.594544 28 C 4.865293 8.865974 10.773598 3.501916 7.877829 29 C 4.202002 7.785606 9.922905 3.501749 6.886125 30 C 5.056044 8.788442 10.840383 2.586257 7.930783 31 C 6.448513 9.941857 12.019402 1.159565 9.250562 32 H 3.318611 4.916898 5.905595 10.905047 2.132823 33 H 3.017983 2.715251 4.196055 9.464776 2.150606 34 H 3.977825 3.295395 3.911182 11.034053 2.194111 35 H 2.727899 5.317446 7.084592 9.207614 2.809715 36 H 4.013349 5.451993 6.765728 10.959751 2.750785 37 H 3.219180 6.383882 7.831075 10.051034 3.485418 38 H 3.790112 2.022814 4.123750 9.716725 1.926985 39 H 5.191687 3.547349 4.891012 11.394888 2.708207 40 H 7.568732 5.763562 5.187618 15.010904 4.704396 41 H 7.498571 5.172830 5.592614 13.845845 4.699421 42 H 6.386824 3.221634 2.148615 13.041000 3.915780 43 H 3.348707 7.281869 8.626953 7.722482 5.747014 44 H 7.239593 2.096557 2.144263 12.325187 4.891238 45 H 4.094903 8.304195 9.957433 5.620081 7.044894 46 H 2.438930 6.065442 8.218317 5.636989 4.838815 47 H 5.828507 9.780685 11.619498 3.483766 8.844238 48 H 4.828559 7.985183 10.187613 3.483556 7.229773 11 12 13 14 15 11 C 0.000000 12 C 2.538278 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054124 0.000000 15 C 1.500154 2.876367 3.848210 2.482215 0.000000 16 C 3.166334 3.065128 1.390048 3.838915 4.483978 17 C 3.538413 3.649103 1.392205 3.573091 4.871401 18 C 3.659982 4.400702 5.861055 4.259193 2.213809 19 C 4.436999 4.368967 2.443189 4.850106 5.816288 20 C 4.712469 4.803968 2.431742 4.633041 6.126273 21 C 4.793239 2.523257 3.432149 5.994425 5.376857 22 C 3.901949 4.473678 6.137172 4.769685 2.429281 23 C 5.049913 5.066339 2.783879 5.155924 6.497111 24 C 4.919831 5.544255 6.993912 5.289858 3.574052 25 C 5.581897 3.464025 3.998325 6.491620 6.157094 26 C 6.148097 6.641934 8.275850 6.581874 4.716046 27 C 5.193691 5.855445 7.017822 5.293094 4.109097 28 C 7.334740 7.787300 9.377831 7.640345 5.960093 29 C 6.552059 7.125963 8.283756 6.557447 5.490805 30 C 7.512323 8.003193 9.385691 7.633657 6.287949 31 C 8.884025 9.332708 10.683518 8.931528 7.696377 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169266 2.625485 34 H 2.715768 1.085482 2.893256 4.193747 3.015110 35 H 2.153199 4.161216 3.517206 1.086993 2.720285 36 H 2.163796 4.222178 2.678756 1.088685 3.432347 37 H 2.157618 4.687469 3.994369 1.088450 2.727181 38 H 3.217847 2.427977 2.676906 3.756160 3.736628 39 H 3.718247 3.897211 2.125164 3.560884 4.885706 40 H 5.153942 5.039861 3.415770 5.640883 6.466006 41 H 5.587624 5.716933 3.413998 5.323678 6.974748 42 H 4.944648 2.859099 3.758280 6.230452 5.516776 43 H 4.933408 5.329765 7.130533 5.814563 3.485205 44 H 6.436100 4.443670 4.779953 7.212148 7.011178 45 H 6.334649 6.773699 8.533673 6.910506 4.843367 46 H 4.539808 5.299842 6.186248 4.506511 3.702071 47 H 8.272111 8.666246 10.353256 8.623390 6.853537 48 H 7.012046 7.590478 8.540663 6.864758 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618887 6.743584 0.000000 19 C 1.380346 2.780320 7.973177 0.000000 20 C 2.749433 1.388168 8.081322 2.420966 0.000000 21 C 3.410763 4.182232 6.836618 4.138281 4.804083 22 C 6.631726 7.218616 1.368576 7.985685 8.492372 23 C 2.357779 2.379790 8.595310 1.383275 1.382085 24 C 7.887981 7.715240 1.466499 9.231313 9.083535 25 C 4.525747 4.135596 7.347423 5.119581 4.766213 26 C 9.090102 9.062559 2.502869 10.451023 10.430057 27 C 8.091857 7.500295 2.474428 9.379213 8.864528 28 C 10.282362 10.051922 3.768525 11.633220 11.429334 29 C 9.407716 8.662988 3.750568 10.676518 10.014215 30 C 10.429451 9.877680 4.258802 11.740377 11.245463 31 C 11.772325 11.092310 5.685474 13.067201 12.447920 32 H 2.762488 3.830821 4.305385 3.980707 4.797044 33 H 4.117810 4.453459 3.631018 5.440120 5.704012 34 H 2.948164 4.200769 4.651179 4.234479 5.202723 35 H 4.557810 3.782427 4.045015 5.573042 4.940563 36 H 3.381303 2.936637 5.318385 4.156251 3.786661 37 H 4.560114 4.568721 4.300798 5.513615 5.517175 38 H 3.949303 2.842512 4.895521 4.994756 4.151072 39 H 3.343298 1.079623 6.517515 3.859900 2.142466 40 H 2.146509 3.859153 8.637945 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353273 4.695460 7.065868 4.017502 5.210541 43 H 7.544073 8.250250 2.210291 8.889714 9.512426 44 H 5.393281 4.648555 8.085352 5.858480 5.160756 45 H 9.206297 9.448631 2.733141 10.574205 10.794268 46 H 7.338300 6.552718 2.660252 8.577027 7.901285 47 H 11.206782 11.074444 4.640916 12.568384 12.452187 48 H 9.750313 8.750744 4.615147 10.960689 10.063713 21 22 23 24 25 21 C 0.000000 22 C 6.794383 0.000000 23 C 4.761455 8.801036 0.000000 24 C 7.896380 2.531834 9.738128 0.000000 25 C 2.087147 7.657204 5.202297 8.122585 0.000000 26 C 8.912068 3.017883 11.033333 1.399100 9.211243 27 C 8.141425 3.764932 9.692171 1.398722 8.031873 28 C 9.995383 4.397610 12.129749 2.417550 10.092117 29 C 9.312416 4.943822 10.918354 2.418299 9.023976 30 C 10.181078 5.202203 12.082100 2.792496 10.010441 31 C 11.436342 6.605427 13.347014 4.219188 11.123752 32 H 4.767353 4.221319 4.829447 5.677519 5.908325 33 H 3.238319 3.780985 6.088321 4.662036 3.880037 34 H 2.642336 4.406322 5.187480 5.937504 4.126717 35 H 6.316097 4.846445 5.701644 4.826107 6.494160 36 H 5.972474 5.788607 4.296705 6.344175 6.424800 37 H 6.863826 4.692739 5.909593 5.329508 7.510081 38 H 3.744424 5.590436 5.040337 5.599553 3.221472 39 H 4.668082 7.182958 3.362987 7.318933 4.213323 40 H 4.589982 8.502925 2.156410 9.959651 5.817690 41 H 5.635171 9.353995 2.137022 9.740785 5.274031 42 H 1.077115 6.822367 4.895913 8.238461 3.143558 43 H 7.510349 1.076282 9.768396 2.937898 8.441048 44 H 3.128021 8.504421 5.727345 8.732596 1.077061 45 H 9.000610 2.719323 11.276728 2.156613 9.518016 46 H 7.565086 4.027249 8.792099 2.139464 7.353573 47 H 10.826375 5.055488 13.115523 3.397027 10.980836 48 H 9.686176 5.882189 11.069564 3.398077 9.185365 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381130 2.782169 0.000000 29 C 2.782963 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397776 0.000000 31 C 3.708798 3.708970 2.447013 2.446711 1.426692 32 H 6.798947 6.118262 8.060072 7.492662 8.367446 33 H 5.702907 5.015976 6.812686 6.247187 7.051825 34 H 6.926210 6.456123 8.163872 7.768126 8.539949 35 H 6.178222 4.575630 7.103715 5.757313 6.927363 36 H 7.653983 6.268881 8.694855 7.498386 8.630583 37 H 6.517089 5.458968 7.590472 6.699589 7.673577 38 H 6.893250 5.304816 7.759312 6.383181 7.540484 39 H 8.694852 6.926403 9.576412 7.997071 9.269944 40 H 11.122616 10.212992 12.353200 11.537593 12.547778 41 H 11.112823 9.388737 12.037315 10.458702 11.743631 42 H 9.189177 8.637525 10.351371 9.863600 10.662723 43 H 2.908295 4.307743 4.241281 5.305485 5.281414 44 H 9.824062 8.502434 10.603606 9.386865 10.406245 45 H 1.080627 3.393992 2.125359 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.387000 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863308 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370086 3.318768 0.000000 34 H 9.909936 2.561310 1.772638 0.000000 35 H 8.162814 3.051400 4.246002 4.686544 0.000000 36 H 9.899769 2.502486 4.719847 4.512909 1.770738 37 H 8.970907 2.478189 4.894798 4.821657 1.768292 38 H 8.713335 4.021779 2.544922 3.482243 3.454396 39 H 10.416443 4.278492 4.487974 4.651813 3.448738 40 H 13.901040 4.516155 6.118424 4.701617 6.456072 41 H 12.881601 5.766055 6.551632 6.204169 5.486909 42 H 11.963966 4.685926 3.630332 2.540553 6.708133 43 H 6.614329 5.154683 4.596273 5.166215 5.904578 44 H 11.432300 6.842597 4.767222 5.174695 7.102941 45 H 4.570286 6.834517 5.859058 6.894161 6.664536 46 H 4.584600 5.546145 4.578243 5.999086 3.685794 47 H 2.667720 8.937567 7.673810 8.976764 8.131213 48 H 2.667347 8.015252 6.766703 8.330613 5.952962 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935350 4.792708 0.000000 39 H 3.061696 4.609036 2.381090 0.000000 40 H 4.977741 6.181765 5.966486 4.938706 0.000000 41 H 4.436606 6.201633 4.705817 2.493313 4.286128 42 H 6.206959 6.988948 4.556938 5.337568 4.233854 43 H 6.830301 5.665764 6.565522 8.234418 9.341154 44 H 7.102121 8.264605 3.738354 4.569119 6.585316 45 H 7.989507 6.769581 7.382022 9.192522 11.158752 46 H 5.410926 4.803273 4.449613 5.924706 9.460657 47 H 9.690106 8.521446 8.767030 10.624914 13.251738 48 H 7.718308 7.075811 6.508641 7.981281 11.877455 41 42 43 44 45 41 H 0.000000 42 H 6.127852 0.000000 43 H 10.392874 7.468863 0.000000 44 H 5.468311 4.156283 9.291944 0.000000 45 H 11.550403 9.158441 2.244370 10.207947 0.000000 46 H 8.378396 8.120384 4.776492 7.796766 4.282068 47 H 13.082089 11.137535 4.688865 11.499910 2.448301 48 H 10.402191 10.322389 6.323698 9.440235 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473664 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900734 0.0620334 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4073239975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3675077970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2749. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000849 -0.000003316 -0.000002142 2 9 0.000000413 -0.000003335 -0.000000844 3 9 0.000000135 0.000000009 -0.000000509 4 8 -0.000000242 0.000001370 0.000000654 5 7 -0.000000464 -0.000001639 0.000002789 6 7 0.000000209 0.000000085 -0.000001595 7 7 -0.000000802 -0.000000168 0.000004207 8 7 -0.000001220 -0.000002065 0.000005176 9 7 -0.000000371 0.000004818 0.000000357 10 6 0.000000002 -0.000000236 0.000000027 11 6 0.000000438 -0.000000597 -0.000001849 12 6 -0.000000270 -0.000001748 0.000001315 13 6 0.000000030 -0.000000246 -0.000000150 14 6 0.000000607 0.000001003 -0.000003111 15 6 0.000000184 -0.000001024 -0.000001602 16 6 0.000000206 -0.000001752 -0.000000555 17 6 -0.000000122 0.000001408 0.000000173 18 6 0.000000453 -0.000000721 -0.000001025 19 6 0.000000322 -0.000001707 -0.000000662 20 6 -0.000000116 0.000001509 0.000000038 21 6 -0.000000473 -0.000003001 0.000003633 22 6 0.000000444 -0.000002424 -0.000001578 23 6 0.000000060 -0.000000060 -0.000000429 24 6 0.000000214 0.000000492 -0.000000980 25 6 -0.000000917 -0.000000746 0.000005049 26 6 0.000000370 -0.000000163 -0.000000970 27 6 0.000000034 0.000002359 -0.000000748 28 6 0.000000115 0.000000961 -0.000000820 29 6 -0.000000011 0.000003454 -0.000000189 30 6 -0.000000100 0.000002744 -0.000000308 31 6 -0.000000513 0.000003846 0.000000183 32 1 0.000000663 -0.000001800 -0.000002401 33 1 -0.000000276 -0.000001645 0.000001651 34 1 0.000000062 -0.000003157 0.000000772 35 1 0.000000422 0.000002195 -0.000002598 36 1 0.000000611 0.000001341 -0.000003178 37 1 0.000000908 0.000000724 -0.000004419 38 1 -0.000000499 0.000001416 0.000001912 39 1 -0.000000292 0.000002606 0.000000479 40 1 0.000000402 -0.000002926 -0.000001020 41 1 -0.000000236 0.000002768 0.000000235 42 1 -0.000000397 -0.000004182 0.000003123 43 1 0.000000553 -0.000003391 -0.000001741 44 1 -0.000001399 0.000000472 0.000006201 45 1 0.000000394 -0.000001588 -0.000001348 46 1 -0.000000107 0.000002847 -0.000000574 47 1 0.000000086 0.000000376 -0.000000724 48 1 -0.000000361 0.000004837 0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006201 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000056 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 7.87D-11 DEPred=-1.38D-11 R=-5.71D+00 Trust test=-5.71D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-5.09719024D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00001 0.00001 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02674 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00001 -0.00001 -1.01144 D11 1.06433 -0.00000 0.00000 -0.00001 -0.00001 1.06432 D12 3.13147 -0.00000 0.00000 -0.00001 -0.00001 3.13146 D13 1.97097 -0.00000 0.00000 -0.00002 -0.00002 1.97095 D14 -2.23645 -0.00000 0.00000 -0.00002 -0.00002 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00002 -0.00002 -0.16933 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83165 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00001 -0.00001 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00001 -0.00001 0.10128 D50 1.18378 -0.00000 0.00000 -0.00001 -0.00001 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00001 -0.00001 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00001 -0.00001 -0.93770 D53 2.20359 -0.00000 0.00000 -0.00001 -0.00001 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04741 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84484 -0.00000 0.00000 -0.00002 -0.00002 1.84482 D64 -1.29072 -0.00000 0.00000 -0.00002 -0.00002 -1.29074 D65 -2.27490 -0.00000 0.00000 -0.00002 -0.00002 -2.27493 D66 0.87272 -0.00000 0.00000 -0.00002 -0.00002 0.87270 D67 -0.18636 -0.00000 0.00000 -0.00002 -0.00002 -0.18638 D68 2.96126 -0.00000 0.00000 -0.00002 -0.00002 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13942 0.00000 0.00000 -0.00001 -0.00001 -3.13943 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06996 -0.00000 0.00000 -0.00008 -0.00008 -3.07003 D90 0.07134 -0.00000 0.00000 -0.00008 -0.00008 0.07126 D91 0.07363 -0.00000 0.00000 -0.00008 -0.00008 0.07355 D92 -3.06826 -0.00000 0.00000 -0.00008 -0.00008 -3.06834 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13389 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000389 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-3.108684D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746711 -1.564425 2.599781 2 9 0 -3.557544 -0.955202 1.729967 3 9 0 -6.923251 -0.957187 -1.512649 4 8 0 -0.782795 0.323020 -1.210281 5 7 0 -2.190480 1.985944 0.815542 6 7 0 1.565190 -1.041341 0.233709 7 7 0 -1.982640 2.729253 -0.292314 8 7 0 -3.806306 3.454629 0.810991 9 7 0 8.667006 0.761028 -1.745560 10 6 0 -1.503978 -0.181568 -0.113327 11 6 0 -0.863018 -1.542979 0.272753 12 6 0 -1.380922 0.814008 1.059681 13 6 0 -2.968597 -0.394083 -0.487066 14 6 0 -0.774501 -2.470710 -0.935637 15 6 0 0.493437 -1.360961 0.887049 16 6 0 -3.929607 -0.773108 0.443006 17 6 0 -3.407207 -0.213340 -1.795955 18 6 0 2.658351 -0.932579 1.061961 19 6 0 -5.260546 -0.969042 0.133870 20 6 0 -4.733948 -0.399447 -2.159453 21 6 0 -3.286286 2.421621 1.449540 22 6 0 2.399023 -1.179753 2.382814 23 6 0 -5.637142 -0.774505 -1.182862 24 6 0 3.955753 -0.572924 0.480570 25 6 0 -2.976689 3.597025 -0.247149 26 6 0 5.120965 -0.528717 1.253751 27 6 0 4.036983 -0.265447 -0.881518 28 6 0 6.333026 -0.185304 0.687630 29 6 0 5.244347 0.078587 -1.459336 30 6 0 6.401076 0.120839 -0.675774 31 6 0 7.651090 0.474186 -1.265739 32 1 0 -1.516351 -1.984669 1.025798 33 1 0 -0.338592 1.115788 1.145185 34 1 0 -1.705205 0.377041 1.998920 35 1 0 -0.101482 -2.047681 -1.677018 36 1 0 -1.756167 -2.607081 -1.386157 37 1 0 -0.393831 -3.444384 -0.632695 38 1 0 -1.026781 1.259144 -1.300723 39 1 0 -2.679452 0.074530 -2.539654 40 1 0 -5.971759 -1.258722 0.891667 41 1 0 -5.066917 -0.258360 -3.176678 42 1 0 -3.653727 1.967978 2.354731 43 1 0 3.073734 -1.158477 3.221084 44 1 0 -3.098692 4.356356 -1.001199 45 1 0 5.086041 -0.768846 2.306781 46 1 0 3.137231 -0.299715 -1.477155 47 1 0 7.227845 -0.154816 1.291984 48 1 0 5.298201 0.315211 -2.512085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518673 4.240064 6.279774 0.000000 5 N 4.941226 3.369774 6.040001 2.975038 0.000000 6 N 2.557699 5.337472 8.666630 3.075649 4.858810 7 N 5.852285 4.488336 6.284003 2.841170 1.350205 8 N 7.008611 4.511431 5.880372 4.799389 2.183564 9 N 9.328494 12.824366 15.686383 9.475079 11.222507 10 C 3.786667 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119202 6.344859 2.384906 3.809208 12 C 3.543398 2.883933 6.361716 2.398238 1.445137 13 C 4.970094 2.361557 4.124099 2.411433 2.822549 14 C 3.954063 4.140959 6.358524 2.807210 4.993334 15 C 1.743272 4.157596 7.805693 2.977138 4.290722 16 C 5.210164 1.351983 3.580555 3.719849 3.282638 17 C 6.197011 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251727 9.921508 4.310579 5.664773 19 C 6.520915 2.334081 2.340032 4.850404 4.315313 20 C 7.351538 4.101266 2.349995 4.127287 4.583658 21 C 5.785904 3.399288 5.780867 4.212629 1.338865 22 C 1.710317 5.996443 10.105888 5.029178 5.791504 23 C 7.462301 3.583567 1.340227 4.976947 4.846976 24 C 3.971408 7.626058 11.066766 5.110336 6.666047 25 C 6.972035 4.996914 6.157734 4.057080 2.083992 26 C 4.692397 8.702022 12.365262 6.453781 7.744208 27 C 4.963132 8.060549 11.000162 4.866687 6.835939 28 C 6.063433 9.975099 13.459789 7.382098 8.796637 29 C 6.277312 9.418793 12.211720 6.037236 8.005606 30 C 6.748423 10.301435 13.394035 7.206565 8.917256 31 C 8.171208 11.689777 14.646543 8.435422 10.172199 32 H 2.788454 2.392096 6.060858 3.295995 4.032918 33 H 3.236861 3.872031 7.397232 2.524681 2.072516 34 H 3.184684 2.297469 6.429563 3.339570 2.055345 35 H 4.386795 4.974477 6.910335 2.510429 5.181399 36 H 4.820708 3.960289 5.425579 3.092552 5.111945 37 H 3.909473 4.667684 7.042286 3.831218 5.900321 38 H 5.131446 4.526938 6.302809 0.971615 2.522104 39 H 6.390505 4.478958 4.486537 2.329439 3.892293 40 H 6.938944 2.573578 2.603267 5.817683 4.983144 41 H 8.298889 5.180634 2.589079 4.749571 5.408199 42 H 5.648165 2.990746 5.848334 4.863892 2.123798 43 H 2.442509 6.799897 11.062932 6.058436 6.586802 44 H 7.925265 5.990197 6.566778 4.655630 3.121579 45 H 4.421378 8.664814 12.603437 6.928574 7.922147 46 H 4.892390 7.452201 10.082005 3.978143 6.234195 47 H 6.760357 10.823912 14.448643 8.405951 9.670299 48 H 7.097905 9.901170 12.328088 6.218783 8.363300 6 7 8 9 10 6 N 0.000000 7 N 5.203958 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589587 10.927067 13.014413 0.000000 10 C 3.206156 2.955340 4.401932 10.344157 0.000000 11 C 2.479790 4.452507 5.824838 10.010164 1.553489 12 C 3.578284 2.420356 3.594053 10.432307 1.543457 13 C 4.636128 3.281047 4.147203 11.760330 1.526419 14 C 2.980708 5.377089 6.881294 10.012100 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505320 4.074053 4.245513 12.877036 2.557949 17 C 5.434137 3.598497 4.517682 12.113568 2.540576 18 C 1.375802 6.064806 7.816801 6.845028 4.389795 19 C 6.826849 4.960211 4.705548 14.159877 3.846171 20 C 6.768928 4.565596 4.953581 13.457473 3.829727 21 C 6.083352 2.197314 1.321087 12.483887 3.520763 22 C 2.309349 6.452567 7.902800 7.752271 4.739252 23 C 7.345166 5.140504 5.021254 14.397331 4.310282 24 C 2.448499 6.838584 8.750996 5.378753 5.505864 25 C 6.509556 1.320303 1.352110 12.077406 4.057653 26 C 3.734542 7.966548 9.785665 4.820136 6.773424 27 C 2.820550 6.749167 8.844249 4.820511 5.594587 28 C 4.865296 8.865959 10.773597 3.501916 7.877828 29 C 4.202003 7.785712 9.923022 3.501749 6.886168 30 C 5.056047 8.788489 10.840446 2.586257 7.930805 31 C 6.448515 9.941913 12.019475 1.159565 9.250586 32 H 3.318610 4.916901 5.905591 10.905047 2.132824 33 H 3.018009 2.715247 4.196058 9.464832 2.150606 34 H 3.977846 3.295395 3.911183 11.034099 2.194111 35 H 2.727891 5.317448 7.084584 9.207601 2.809715 36 H 4.013343 5.451995 6.765713 10.959739 2.750784 37 H 3.219167 6.383883 7.831066 10.051006 3.485418 38 H 3.790121 2.022814 4.123743 9.716764 1.926986 39 H 5.191695 3.547343 4.890982 11.394910 2.708208 40 H 7.568736 5.763578 5.187617 15.010922 4.704396 41 H 7.498576 5.172829 5.592579 13.845862 4.699421 42 H 6.386848 3.221634 2.148615 13.041072 3.915773 43 H 3.348707 7.281849 8.626949 7.722482 5.747007 44 H 7.239608 2.096557 2.144263 12.325262 4.891235 45 H 4.094908 8.304110 9.957357 5.620079 7.044868 46 H 2.438929 6.065605 8.218480 5.636988 4.838884 47 H 5.828510 9.780638 11.619464 3.483766 8.844227 48 H 4.828559 7.985338 10.187778 3.483556 7.229831 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054121 0.000000 15 C 1.500154 2.876371 3.848211 2.482215 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483979 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400715 5.861059 4.259191 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793236 2.523257 3.432136 5.994418 5.376861 22 C 3.901949 4.473673 6.137169 4.769690 2.429282 23 C 5.049914 5.066338 2.783879 5.155920 6.497112 24 C 4.919832 5.544280 6.993921 5.289852 3.574053 25 C 5.581894 3.464024 3.998321 6.491614 6.157094 26 C 6.148100 6.641920 8.275844 6.581890 4.716048 27 C 5.193692 5.855524 7.017856 5.293061 4.109099 28 C 7.334743 7.787300 9.377830 7.640354 5.960095 29 C 6.552062 7.126041 8.283790 6.557416 5.490807 30 C 7.512327 8.003234 9.385709 7.633646 6.287952 31 C 8.884028 9.332754 10.683538 8.931515 7.696379 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015118 35 H 2.153200 4.161219 3.517204 1.086993 2.720285 36 H 2.163796 4.222177 2.678752 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756161 3.736623 39 H 3.718253 3.897207 2.125164 3.560893 4.885709 40 H 5.153939 5.039863 3.415770 5.640873 6.466006 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944644 2.859099 3.758264 6.230443 5.516783 43 H 4.933408 5.329758 7.130529 5.814567 3.485205 44 H 6.436097 4.443669 4.779950 7.212142 7.011175 45 H 6.334655 6.773647 8.533653 6.910540 4.843372 46 H 4.539810 5.299963 6.186301 4.506451 3.702073 47 H 8.272115 8.666224 10.353246 8.623410 6.853540 48 H 7.012048 7.590585 8.540711 6.864710 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743587 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410757 4.182210 6.836636 4.138272 4.804059 22 C 6.631725 7.218613 1.368576 7.985685 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715247 1.466499 9.231321 9.083541 25 C 4.525752 4.135580 7.347432 5.119585 4.766199 26 C 9.090098 9.062553 2.502870 10.451019 10.430052 27 C 8.091887 7.500325 2.474429 9.379239 8.864554 28 C 10.282363 10.051921 3.768526 11.633221 11.429333 29 C 9.407748 8.663020 3.750569 10.676545 10.014242 30 C 10.429468 9.877696 4.258803 11.740392 11.245477 31 C 11.772345 11.092328 5.685475 13.067218 12.447937 32 H 2.762486 3.830827 4.305385 3.980708 4.797050 33 H 4.117811 4.453457 3.631033 5.440121 5.704010 34 H 2.948164 4.200766 4.651195 4.234478 5.202719 35 H 4.557804 3.782429 4.045013 5.573035 4.940563 36 H 3.381292 2.936642 5.318384 4.156240 3.786663 37 H 4.560105 4.568725 4.300795 5.513606 5.517177 38 H 3.949308 2.842515 4.895520 4.994761 4.151076 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637949 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353260 4.695435 7.065890 4.017485 5.210513 43 H 7.544071 8.250246 2.210291 8.889714 9.512424 44 H 5.393287 4.648541 8.085357 5.858487 5.160744 45 H 9.206280 9.448613 2.733142 10.574190 10.794253 46 H 7.338345 6.552767 2.660254 8.577066 7.901325 47 H 11.206774 11.074435 4.640916 12.568378 12.452179 48 H 9.750356 8.750790 4.615148 10.960727 10.063752 21 22 23 24 25 21 C 0.000000 22 C 6.794383 0.000000 23 C 4.761437 8.801036 0.000000 24 C 7.896413 2.531834 9.738135 0.000000 25 C 2.087146 7.657193 5.202292 8.122610 0.000000 26 C 8.912053 3.017880 11.033329 1.399100 9.211213 27 C 8.141526 3.764935 9.692195 1.398722 8.031980 28 C 9.995386 4.397608 12.129750 2.417551 10.092106 29 C 9.312522 4.943825 10.918379 2.418300 9.024091 30 C 10.181136 5.202204 12.082113 2.792497 10.010497 31 C 11.436409 6.605427 13.347030 4.219188 11.123818 32 H 4.767350 4.221320 4.829451 5.677519 5.908324 33 H 3.238323 3.780975 6.088320 4.662066 3.880037 34 H 2.642337 4.406322 5.187477 5.937531 4.126717 35 H 6.316091 4.846448 5.701640 4.826101 6.494154 36 H 5.972461 5.788611 4.296700 6.344171 6.424792 37 H 6.863819 4.692748 5.909589 5.329496 7.510076 38 H 3.744418 5.590420 5.040342 5.599564 3.221467 39 H 4.668057 7.182954 3.362987 7.318941 4.213301 40 H 4.589979 8.502926 2.156410 9.959659 5.817699 41 H 5.635144 9.353993 2.137023 9.740790 5.274011 42 H 1.077115 6.822374 4.895887 8.238498 3.143558 43 H 7.510348 1.076282 9.768395 2.937898 8.441034 44 H 3.128021 8.504406 5.727344 8.732619 1.077061 45 H 9.000545 2.719318 11.276715 2.156614 9.517931 46 H 7.565235 4.027254 8.792136 2.139464 7.353741 47 H 10.826348 5.055485 13.115516 3.397027 10.980790 48 H 9.686323 5.882192 11.069600 3.398078 9.185534 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060075 7.492660 8.367447 33 H 5.702889 5.016073 6.812685 6.247281 7.051874 34 H 6.926202 6.456194 8.163877 7.768197 8.539989 35 H 6.178237 4.575595 7.103724 5.757281 6.927353 36 H 7.653996 6.268852 8.694863 7.498358 8.630574 37 H 6.517114 5.458907 7.590486 6.699531 7.673554 38 H 6.893225 5.304886 7.759300 6.383252 7.540514 39 H 8.694845 6.926435 9.576410 7.997105 9.269961 40 H 11.122613 10.213016 12.353202 11.537618 12.547792 41 H 11.112819 9.388760 12.037314 10.458727 11.743644 42 H 9.189170 8.637622 10.351381 9.863702 10.662782 43 H 2.908290 4.307747 4.241278 5.305489 5.281415 44 H 9.824026 8.502543 10.603590 9.386985 10.406300 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370139 3.318766 0.000000 34 H 9.909980 2.561310 1.772637 0.000000 35 H 8.162802 3.051400 4.246008 4.686547 0.000000 36 H 9.899758 2.502486 4.719848 4.512907 1.770738 37 H 8.970881 2.478189 4.894801 4.821658 1.768292 38 H 8.713370 4.021779 2.544920 3.482242 3.454398 39 H 10.416462 4.278500 4.487971 4.651809 3.448746 40 H 13.901057 4.516154 6.118426 4.701617 6.456063 41 H 12.881616 5.766062 6.551629 6.204165 5.486911 42 H 11.964034 4.685921 3.630337 2.540554 6.708126 43 H 6.614329 5.154683 4.596260 5.166214 5.904581 44 H 11.432368 6.842596 4.767221 5.174695 7.102935 45 H 4.570285 6.834525 5.858993 6.894118 6.664568 46 H 4.584599 5.546140 4.578390 5.999190 3.685728 47 H 2.667719 8.937572 7.673783 8.976749 8.131232 48 H 2.667347 8.015247 6.766829 8.330707 5.952913 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061707 4.609046 2.381089 0.000000 40 H 4.977727 6.181753 5.966492 4.938706 0.000000 41 H 4.436612 6.201639 4.705819 2.493312 4.286128 42 H 6.206943 6.988941 4.556933 5.337543 4.233842 43 H 6.830305 5.665774 6.565504 8.234413 9.341155 44 H 7.102114 8.264600 3.738349 4.569096 6.585329 45 H 7.989538 6.769640 7.381966 9.192502 11.158739 46 H 5.410874 4.803171 4.449737 5.924758 9.460692 47 H 9.690125 8.521479 8.766998 10.624904 13.251732 48 H 7.718265 7.075725 6.508748 7.981330 11.877491 41 42 43 44 45 41 H 0.000000 42 H 6.127820 0.000000 43 H 10.392871 7.468870 0.000000 44 H 5.468293 4.156282 9.291926 0.000000 45 H 11.550389 9.158387 2.244357 10.207854 0.000000 46 H 8.378433 8.120522 4.776499 7.796939 4.282069 47 H 13.082081 11.137517 4.688859 11.499857 2.448299 48 H 10.402228 10.322526 6.323703 9.440415 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900746 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065045791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666883722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000004 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 570. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3159 634. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000515 -0.000003119 -0.000001974 2 9 0.000000383 -0.000003351 -0.000000803 3 9 0.000000067 0.000000005 -0.000000550 4 8 -0.000000245 0.000001435 0.000000607 5 7 -0.000000580 -0.000001708 0.000003025 6 7 0.000000315 0.000000212 -0.000001311 7 7 -0.000001024 -0.000000314 0.000003817 8 7 -0.000000806 -0.000002210 0.000004956 9 7 -0.000000429 0.000004836 0.000000379 10 6 0.000000007 -0.000000347 0.000000044 11 6 0.000000461 -0.000000617 -0.000001832 12 6 -0.000000080 -0.000001807 0.000001396 13 6 0.000000035 -0.000000197 -0.000000132 14 6 0.000000591 0.000001006 -0.000003058 15 6 0.000000620 -0.000001145 -0.000001776 16 6 0.000000332 -0.000001695 -0.000000561 17 6 -0.000000112 0.000001395 0.000000178 18 6 0.000000310 -0.000000566 -0.000001488 19 6 0.000000176 -0.000001710 -0.000000715 20 6 -0.000000078 0.000001502 -0.000000002 21 6 -0.000000566 -0.000002974 0.000003725 22 6 0.000000550 -0.000002624 -0.000001712 23 6 0.000000139 -0.000000056 -0.000000358 24 6 0.000000144 0.000000505 -0.000001017 25 6 -0.000001078 -0.000000321 0.000005247 26 6 0.000000191 -0.000000212 -0.000001080 27 6 -0.000000072 0.000002328 -0.000000482 28 6 0.000000050 0.000000882 -0.000000649 29 6 -0.000000246 0.000003454 -0.000000229 30 6 -0.000000109 0.000002749 -0.000000249 31 6 -0.000000168 0.000003898 0.000000031 32 1 0.000000628 -0.000001817 -0.000002357 33 1 -0.000000241 -0.000001627 0.000001649 34 1 0.000000027 -0.000003178 0.000000796 35 1 0.000000411 0.000002210 -0.000002592 36 1 0.000000595 0.000001324 -0.000003196 37 1 0.000000916 0.000000722 -0.000004434 38 1 -0.000000501 0.000001424 0.000001882 39 1 -0.000000272 0.000002601 0.000000467 40 1 0.000000429 -0.000002917 -0.000000997 41 1 -0.000000245 0.000002758 0.000000251 42 1 -0.000000417 -0.000004224 0.000003065 43 1 0.000000631 -0.000003423 -0.000001658 44 1 -0.000001376 0.000000422 0.000006218 45 1 0.000000390 -0.000001625 -0.000001333 46 1 -0.000000073 0.000002875 -0.000000539 47 1 0.000000148 0.000000354 -0.000000721 48 1 -0.000000342 0.000004888 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006218 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000039 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -9.09D-13 DEPred=-3.11D-11 R= 2.93D-02 Trust test= 2.93D-02 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.72452295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Quartic linear search produced a step of -0.54137. Iteration 1 RMS(Cart)= 0.00003105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49649 0.00000 -0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 -0.00000 0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86451 0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95337 -0.00000 -0.00000 0.00000 -0.00000 1.95336 A7 1.79042 0.00000 -0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 -0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 0.00000 2.21586 A57 1.92422 0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 0.00000 2.15632 A69 2.10856 0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 0.00000 -0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02674 0.00000 0.00001 0.00000 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97095 0.00000 0.00001 0.00000 0.00001 1.97096 D14 -2.23647 0.00000 0.00001 0.00000 0.00001 -2.23646 D15 -0.16933 0.00000 0.00001 0.00000 0.00001 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 -0.00001 -0.00000 -0.00001 -3.01607 D19 0.13199 -0.00000 -0.00001 -0.00000 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13134 D22 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 -0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 0.00000 -2.98642 D34 -0.83165 0.00000 0.00000 -0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 -0.00000 0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 -0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 -0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D59 1.04741 -0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00001 -0.00000 0.00001 1.84483 D64 -1.29074 0.00000 0.00001 -0.00000 0.00001 -1.29073 D65 -2.27493 0.00000 0.00001 -0.00000 0.00001 -2.27492 D66 0.87270 0.00000 0.00001 -0.00000 0.00001 0.87271 D67 -0.18638 0.00000 0.00001 -0.00000 0.00001 -0.18638 D68 2.96124 0.00000 0.00001 -0.00000 0.00001 2.96125 D69 0.00562 0.00000 -0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 0.00000 -0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00001 -3.13943 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07003 0.00000 0.00004 0.00000 0.00005 -3.06999 D90 0.07126 0.00000 0.00004 0.00000 0.00005 0.07131 D91 0.07355 0.00000 0.00004 0.00001 0.00005 0.07360 D92 -3.06834 0.00000 0.00004 0.00000 0.00005 -3.06829 D93 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00001 -3.13390 D105 3.14043 -0.00000 -0.00000 0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13457 0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.162844D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564429 2.599788 2 9 0 -3.557546 -0.955184 1.729972 3 9 0 -6.923251 -0.957187 -1.512646 4 8 0 -0.782792 0.323005 -1.210286 5 7 0 -2.190472 1.985945 0.815527 6 7 0 1.565187 -1.041343 0.233715 7 7 0 -1.982635 2.729245 -0.292336 8 7 0 -3.806288 3.454642 0.810977 9 7 0 8.666991 0.761057 -1.745560 10 6 0 -1.503976 -0.181574 -0.113329 11 6 0 -0.863020 -1.542984 0.272761 12 6 0 -1.380916 0.814009 1.059673 13 6 0 -2.968596 -0.394087 -0.487067 14 6 0 -0.774504 -2.470724 -0.935622 15 6 0 0.493436 -1.360965 0.887056 16 6 0 -3.929607 -0.773100 0.443009 17 6 0 -3.407203 -0.213356 -1.795957 18 6 0 2.658349 -0.932583 1.061966 19 6 0 -5.260547 -0.969033 0.133873 20 6 0 -4.733945 -0.399462 -2.159455 21 6 0 -3.286271 2.421634 1.449529 22 6 0 2.399023 -1.179758 2.382820 23 6 0 -5.637141 -0.774507 -1.182860 24 6 0 3.955749 -0.572924 0.480574 25 6 0 -2.976677 3.597025 -0.247170 26 6 0 5.120972 -0.528768 1.253741 27 6 0 4.036965 -0.265389 -0.881502 28 6 0 6.333030 -0.185348 0.687619 29 6 0 5.244326 0.078653 -1.459320 30 6 0 6.401066 0.120854 -0.675772 31 6 0 7.651078 0.474209 -1.265738 32 1 0 -1.516355 -1.984668 1.025809 33 1 0 -0.338586 1.115787 1.145174 34 1 0 -1.705201 0.377049 1.998915 35 1 0 -0.101486 -2.047701 -1.677006 36 1 0 -1.756171 -2.607098 -1.386141 37 1 0 -0.393836 -3.444396 -0.632674 38 1 0 -1.026777 1.259128 -1.300735 39 1 0 -2.679447 0.074504 -2.539659 40 1 0 -5.971761 -1.258702 0.891673 41 1 0 -5.066913 -0.258384 -3.176681 42 1 0 -3.653709 1.967999 2.354726 43 1 0 3.073735 -1.158479 3.221089 44 1 0 -3.098680 4.356351 -1.001225 45 1 0 5.086058 -0.768948 2.306760 46 1 0 3.137204 -0.299619 -1.477128 47 1 0 7.227858 -0.154901 1.291962 48 1 0 5.298170 0.315322 -2.512060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433326 0.000000 3 F 8.724057 4.673601 0.000000 4 O 4.518677 4.240063 6.279773 0.000000 5 N 4.941233 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666628 3.075645 4.858802 7 N 5.852294 4.488328 6.283997 2.841170 1.350205 8 N 7.008617 4.511429 5.880384 4.799394 2.183564 9 N 9.328493 12.824356 15.686372 9.475063 11.222479 10 C 3.786671 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543404 2.883931 6.361716 2.398239 1.445137 13 C 4.970098 2.361557 4.124099 2.411432 2.822549 14 C 3.954060 4.140963 6.358525 2.807210 4.993334 15 C 1.743272 4.157597 7.805693 2.977139 4.290720 16 C 5.210167 1.351983 3.580555 3.719849 3.282635 17 C 6.197013 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251726 9.921506 4.310577 5.664768 19 C 6.520918 2.334081 2.340032 4.850404 4.315311 20 C 7.351539 4.101266 2.349995 4.127286 4.583660 21 C 5.785908 3.399286 5.780877 4.212632 1.338865 22 C 1.710317 5.996445 10.105889 5.029180 5.791507 23 C 7.462303 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626055 11.066762 5.110329 6.666036 25 C 6.972043 4.996909 6.157736 4.057084 2.083992 26 C 4.692398 8.702028 12.365264 6.453787 7.744225 27 C 4.963130 8.060534 11.000149 4.866659 6.835890 28 C 6.063434 9.975101 13.459788 7.382100 8.796645 29 C 6.277311 9.418777 12.211705 6.037208 8.005556 30 C 6.748423 10.301427 13.394027 7.206552 8.917234 31 C 8.171207 11.689768 14.646533 8.435408 10.172174 32 H 2.788453 2.392099 6.060858 3.295996 4.032916 33 H 3.236870 3.872030 7.397232 2.524681 2.072517 34 H 3.184690 2.297468 6.429564 3.339570 2.055344 35 H 4.386793 4.974479 6.910334 2.510428 5.181398 36 H 4.820705 3.960293 5.425580 3.092554 5.111947 37 H 3.909467 4.667690 7.042288 3.831218 5.900321 38 H 5.131453 4.526936 6.302806 0.971615 2.522106 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938947 2.573578 2.603267 5.817682 4.983139 41 H 8.298890 5.180633 2.589078 4.749570 5.408203 42 H 5.648168 2.990747 5.848349 4.863896 2.123798 43 H 2.442510 6.799900 11.062933 6.058438 6.586805 44 H 7.925273 5.990192 6.566778 4.655633 3.121579 45 H 4.421379 8.664829 12.603444 6.928591 7.922191 46 H 4.892387 7.452176 10.081985 3.978094 6.234116 47 H 6.760359 10.823920 14.448646 8.405960 9.670324 48 H 7.097904 9.901147 12.328067 6.218744 8.363228 6 7 8 9 10 6 N 0.000000 7 N 5.203951 0.000000 8 N 7.028503 2.251491 0.000000 9 N 7.589585 10.927038 13.014376 0.000000 10 C 3.206151 2.955338 4.401937 10.344143 0.000000 11 C 2.479790 4.452506 5.824841 10.010162 1.553489 12 C 3.578276 2.420356 3.594054 10.432286 1.543457 13 C 4.636125 3.281043 4.147211 11.760317 1.526419 14 C 2.980711 5.377088 6.881299 10.012105 2.539391 15 C 1.295247 4.924602 6.456274 8.845375 2.526140 16 C 5.505318 4.074046 4.245517 12.877025 2.557949 17 C 5.434133 3.598495 4.517696 12.113554 2.540576 18 C 1.375802 6.064804 7.816794 6.845028 4.389792 19 C 6.826848 4.960204 4.705554 14.159867 3.846171 20 C 6.768925 4.565594 4.953597 13.457459 3.829727 21 C 6.083343 2.197314 1.321087 12.483854 3.520766 22 C 2.309349 6.452573 7.902800 7.752271 4.739254 23 C 7.345163 5.140499 5.021265 14.397319 4.310281 24 C 2.448498 6.838575 8.750981 5.378753 5.505858 25 C 6.509549 1.320303 1.352110 12.077371 4.057655 26 C 3.734540 7.966570 9.785681 4.820136 6.773430 27 C 2.820550 6.749114 8.844192 4.820511 5.594563 28 C 4.865294 8.865972 10.773603 3.501916 7.877829 29 C 4.202003 7.785657 9.922962 3.501749 6.886145 30 C 5.056045 8.788468 10.840417 2.586257 7.930794 31 C 6.448514 9.941887 12.019441 1.159565 9.250573 32 H 3.318610 4.916899 5.905593 10.905046 2.132824 33 H 3.017999 2.715250 4.196056 9.464808 2.150606 34 H 3.977839 3.295395 3.911182 11.034080 2.194111 35 H 2.727895 5.317447 7.084589 9.207606 2.809715 36 H 4.013346 5.451995 6.765722 10.959743 2.750785 37 H 3.219171 6.383882 7.831071 10.051017 3.485418 38 H 3.790117 2.022814 4.123747 9.716743 1.926986 39 H 5.191689 3.547345 4.890998 11.394894 2.708207 40 H 7.568735 5.763569 5.187620 15.010913 4.704396 41 H 7.498572 5.172828 5.592598 13.845848 4.699421 42 H 6.386839 3.221634 2.148615 13.041040 3.915778 43 H 3.348707 7.281856 8.626948 7.722482 5.747009 44 H 7.239602 2.096557 2.144263 12.325226 4.891237 45 H 4.094905 8.304160 9.957404 5.620080 7.044884 46 H 2.438929 6.065517 8.218393 5.636988 4.838846 47 H 5.828508 9.780669 11.619489 3.483766 8.844234 48 H 4.828559 7.985256 10.187692 3.483556 7.229800 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482215 0.000000 16 C 3.166333 3.065129 1.390048 3.838909 4.483979 17 C 3.538415 3.649101 1.392205 3.573093 4.871401 18 C 3.659982 4.400710 5.861057 4.259192 2.213810 19 C 4.436999 4.368968 2.443189 4.850101 5.816289 20 C 4.712471 4.803967 2.431742 4.633041 6.126274 21 C 4.793238 2.523257 3.432144 5.994422 5.376859 22 C 3.901949 4.473675 6.137170 4.769688 2.429282 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919831 5.544270 6.993916 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491618 6.157094 26 C 6.148098 6.641932 8.275848 6.581880 4.716047 27 C 5.193691 5.855484 7.017837 5.293078 4.109098 28 C 7.334741 7.787305 9.377831 7.640347 5.960094 29 C 6.552060 7.126003 8.283770 6.557431 5.490806 30 C 7.512324 8.003217 9.385699 7.633650 6.287950 31 C 8.884026 9.332734 10.683527 8.931520 7.696378 32 H 1.090418 2.802156 2.632061 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169269 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015116 35 H 2.153199 4.161218 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756161 3.736625 39 H 3.718250 3.897209 2.125164 3.560889 4.885707 40 H 5.153941 5.039862 3.415770 5.640876 6.466007 41 H 5.587627 5.716930 3.413998 5.323680 6.974749 42 H 4.944646 2.859099 3.758273 6.230448 5.516781 43 H 4.933408 5.329760 7.130531 5.814566 3.485205 44 H 6.436099 4.443669 4.779952 7.212146 7.011177 45 H 6.334652 6.773680 8.533665 6.910520 4.843369 46 H 4.539809 5.299899 6.186270 4.506483 3.702072 47 H 8.272113 8.666242 10.353252 8.623397 6.853538 48 H 7.012046 7.590531 8.540684 6.864735 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743585 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410762 4.182222 6.836628 4.138278 4.804072 22 C 6.631727 7.218613 1.368576 7.985686 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715242 1.466499 9.231318 9.083536 25 C 4.525750 4.135588 7.347428 5.119584 4.766207 26 C 9.090102 9.062556 2.502870 10.451023 10.430053 27 C 8.091871 7.500306 2.474429 9.379224 8.864537 28 C 10.282364 10.051920 3.768525 11.633222 11.429332 29 C 9.407731 8.662999 3.750569 10.676530 10.014224 30 C 10.429460 9.877685 4.258802 11.740384 11.245467 31 C 11.772335 11.092315 5.685474 13.067208 12.447925 32 H 2.762488 3.830825 4.305385 3.980709 4.797049 33 H 4.117811 4.453458 3.631027 5.440120 5.704010 34 H 2.948164 4.200767 4.651190 4.234478 5.202721 35 H 4.557805 3.782425 4.045014 5.573036 4.940560 36 H 3.381295 2.936641 5.318384 4.156243 3.786662 37 H 4.560109 4.568723 4.300795 5.513610 5.517177 38 H 3.949306 2.842513 4.895519 4.994758 4.151074 39 H 3.343298 1.079623 6.517514 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837440 3.391502 1.079592 42 H 3.353269 4.695449 7.065882 4.017496 5.210529 43 H 7.544074 8.250246 2.210291 8.889716 9.512425 44 H 5.393284 4.648548 8.085354 5.858483 5.160750 45 H 9.206292 9.448622 2.733142 10.574201 10.794261 46 H 7.338319 6.552737 2.660253 8.577043 7.901299 47 H 11.206780 11.074439 4.640916 12.568383 12.452182 48 H 9.750331 8.750762 4.615147 10.960705 10.063726 21 22 23 24 25 21 C 0.000000 22 C 6.794383 0.000000 23 C 4.761448 8.801036 0.000000 24 C 7.896399 2.531834 9.738131 0.000000 25 C 2.087146 7.657196 5.202295 8.122599 0.000000 26 C 8.912067 3.017882 11.033332 1.399100 9.211233 27 C 8.141474 3.764933 9.692180 1.398722 8.031923 28 C 9.995391 4.397610 12.129749 2.417550 10.092117 29 C 9.312468 4.943824 10.918363 2.418300 9.024031 30 C 10.181110 5.202204 12.082104 2.792497 10.010471 31 C 11.436379 6.605427 13.347020 4.219188 11.123787 32 H 4.767351 4.221320 4.829450 5.677519 5.908325 33 H 3.238321 3.780979 6.088320 4.662054 3.880037 34 H 2.642336 4.406323 5.187478 5.937521 4.126717 35 H 6.316094 4.846448 5.701639 4.826103 6.494157 36 H 5.972468 5.788610 4.296701 6.344172 6.424797 37 H 6.863823 4.692744 5.909591 5.329500 7.510079 38 H 3.744421 5.590425 5.040339 5.599558 3.221470 39 H 4.668070 7.182954 3.362987 7.318934 4.213312 40 H 4.589982 8.502928 2.156410 9.959656 5.817695 41 H 5.635158 9.353993 2.137022 9.740785 5.274021 42 H 1.077115 6.822371 4.895902 8.238482 3.143558 43 H 7.510347 1.076282 9.768396 2.937898 8.441037 44 H 3.128021 8.504411 5.727345 8.732608 1.077061 45 H 9.000587 2.719321 11.276723 2.156613 9.517981 46 H 7.565155 4.027251 8.792113 2.139464 7.353650 47 H 10.826370 5.055487 13.115520 3.397027 10.980820 48 H 9.686247 5.882190 11.069577 3.398077 9.185444 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798948 6.118261 8.060073 7.492661 8.367446 33 H 5.702904 5.016025 6.812692 6.247235 7.051854 34 H 6.926212 6.456159 8.163881 7.768163 8.539973 35 H 6.178228 4.575613 7.103718 5.757297 6.927357 36 H 7.653987 6.268867 8.694857 7.498372 8.630577 37 H 6.517097 5.458938 7.590474 6.699559 7.673562 38 H 6.893239 5.304847 7.759306 6.383213 7.540498 39 H 8.694846 6.926414 9.576408 7.997083 9.269948 40 H 11.122617 10.213003 12.353203 11.537604 12.547785 41 H 11.112819 9.388744 12.037312 10.458709 11.743633 42 H 9.189181 8.637573 10.351383 9.863651 10.662756 43 H 2.908293 4.307745 4.241280 5.305487 5.281415 44 H 9.824049 8.502485 10.603602 9.386922 10.406273 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370116 3.318766 0.000000 34 H 9.909962 2.561308 1.772637 0.000000 35 H 8.162807 3.051400 4.246007 4.686545 0.000000 36 H 9.899762 2.502486 4.719849 4.512907 1.770738 37 H 8.970890 2.478190 4.894800 4.821657 1.768292 38 H 8.713352 4.021779 2.544922 3.482243 3.454397 39 H 10.416448 4.278497 4.487972 4.651811 3.448740 40 H 13.901049 4.516156 6.118425 4.701617 6.456064 41 H 12.881603 5.766060 6.551630 6.204167 5.486907 42 H 11.964004 4.685923 3.630334 2.540553 6.708130 43 H 6.614329 5.154684 4.596263 5.166215 5.904581 44 H 11.432335 6.842597 4.767222 5.174695 7.102938 45 H 4.570286 6.834520 5.859033 6.894148 6.664549 46 H 4.584599 5.546142 4.578314 5.999136 3.685764 47 H 2.667719 8.937569 7.673804 8.976764 8.131220 48 H 2.667347 8.015249 6.766766 8.330660 5.952938 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935354 4.792709 0.000000 39 H 3.061704 4.609042 2.381088 0.000000 40 H 4.977731 6.181759 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206952 6.988945 4.556936 5.337557 4.233851 43 H 6.830304 5.665770 6.565509 8.234413 9.341157 44 H 7.102120 8.264603 3.738352 4.569108 6.585323 45 H 7.989519 6.769604 7.381997 9.192511 11.158750 46 H 5.410902 4.803225 4.449668 5.924725 9.460672 47 H 9.690113 8.521456 8.767016 10.624907 13.251738 48 H 7.718287 7.075769 6.508689 7.981299 11.877470 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.392872 7.468866 0.000000 44 H 5.468302 4.156283 9.291931 0.000000 45 H 11.550396 9.158423 2.244365 10.207908 0.000000 46 H 8.378408 8.120449 4.776495 7.796844 4.282069 47 H 13.082083 11.137535 4.688863 11.499891 2.448300 48 H 10.402202 10.322456 6.323701 9.440319 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900739 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4069256711 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3671094672 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 632. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000650 -0.000003246 -0.000002001 2 9 0.000000398 -0.000003333 -0.000000837 3 9 0.000000124 0.000000008 -0.000000521 4 8 -0.000000226 0.000001357 0.000000624 5 7 -0.000000579 -0.000001719 0.000003063 6 7 0.000000296 0.000000139 -0.000001413 7 7 -0.000000765 -0.000000154 0.000003893 8 7 -0.000000930 -0.000002262 0.000005142 9 7 -0.000000399 0.000004819 0.000000367 10 6 0.000000038 -0.000000298 0.000000030 11 6 0.000000439 -0.000000640 -0.000001883 12 6 -0.000000173 -0.000001837 0.000001340 13 6 0.000000045 -0.000000214 -0.000000110 14 6 0.000000605 0.000001025 -0.000003093 15 6 0.000000497 -0.000001012 -0.000001718 16 6 0.000000193 -0.000001752 -0.000000517 17 6 -0.000000136 0.000001414 0.000000127 18 6 0.000000280 -0.000000631 -0.000001374 19 6 0.000000293 -0.000001702 -0.000000690 20 6 -0.000000123 0.000001499 0.000000024 21 6 -0.000000649 -0.000002867 0.000003638 22 6 0.000000528 -0.000002528 -0.000001631 23 6 0.000000088 -0.000000061 -0.000000392 24 6 0.000000203 0.000000496 -0.000000995 25 6 -0.000001126 -0.000000518 0.000005159 26 6 0.000000221 -0.000000168 -0.000000990 27 6 -0.000000025 0.000002298 -0.000000617 28 6 0.000000090 0.000000922 -0.000000714 29 6 -0.000000144 0.000003446 -0.000000207 30 6 -0.000000105 0.000002759 -0.000000332 31 6 -0.000000331 0.000003881 0.000000108 32 1 0.000000629 -0.000001822 -0.000002367 33 1 -0.000000239 -0.000001627 0.000001640 34 1 0.000000044 -0.000003159 0.000000786 35 1 0.000000408 0.000002197 -0.000002579 36 1 0.000000604 0.000001335 -0.000003184 37 1 0.000000907 0.000000730 -0.000004421 38 1 -0.000000513 0.000001443 0.000001909 39 1 -0.000000273 0.000002606 0.000000466 40 1 0.000000418 -0.000002921 -0.000001016 41 1 -0.000000235 0.000002764 0.000000240 42 1 -0.000000365 -0.000004183 0.000003041 43 1 0.000000602 -0.000003415 -0.000001685 44 1 -0.000001374 0.000000437 0.000006204 45 1 0.000000396 -0.000001595 -0.000001351 46 1 -0.000000072 0.000002861 -0.000000540 47 1 0.000000139 0.000000371 -0.000000706 48 1 -0.000000351 0.000004857 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000021 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -5.37D-11 DEPred=-1.16D-11 R= 4.61D+00 Trust test= 4.61D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-1.20843505D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00001 -0.00001 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06999 -0.00000 0.00000 -0.00005 -0.00005 -3.07004 D90 0.07131 -0.00000 0.00000 -0.00005 -0.00005 0.07125 D91 0.07360 -0.00000 0.00000 -0.00006 -0.00006 0.07354 D92 -3.06829 -0.00000 0.00000 -0.00006 -0.00006 -3.06835 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.255220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564426 2.599778 2 9 0 -3.557543 -0.955202 1.729967 3 9 0 -6.923252 -0.957185 -1.512647 4 8 0 -0.782796 0.323021 -1.210282 5 7 0 -2.190480 1.985943 0.815544 6 7 0 1.565190 -1.041340 0.233707 7 7 0 -1.982642 2.729253 -0.292313 8 7 0 -3.806305 3.454630 0.810998 9 7 0 8.667008 0.761026 -1.745557 10 6 0 -1.503978 -0.181567 -0.113329 11 6 0 -0.863018 -1.542979 0.272750 12 6 0 -1.380921 0.814007 1.059680 13 6 0 -2.968598 -0.394082 -0.487067 14 6 0 -0.774500 -2.470709 -0.935641 15 6 0 0.493437 -1.360961 0.887046 16 6 0 -3.929607 -0.773108 0.443006 17 6 0 -3.407208 -0.213339 -1.795955 18 6 0 2.658350 -0.932579 1.061959 19 6 0 -5.260547 -0.969042 0.133871 20 6 0 -4.733950 -0.399446 -2.159453 21 6 0 -3.286284 2.421621 1.449544 22 6 0 2.399022 -1.179755 2.382812 23 6 0 -5.637143 -0.774504 -1.182861 24 6 0 3.955753 -0.572924 0.480569 25 6 0 -2.976690 3.597026 -0.247145 26 6 0 5.120962 -0.528706 1.253754 27 6 0 4.036986 -0.265458 -0.881520 28 6 0 6.333024 -0.185293 0.687633 29 6 0 5.244351 0.078576 -1.459338 30 6 0 6.401077 0.120838 -0.675772 31 6 0 7.651092 0.474185 -1.265737 32 1 0 -1.516351 -1.984670 1.025795 33 1 0 -0.338591 1.115787 1.145183 34 1 0 -1.705203 0.377039 1.998919 35 1 0 -0.101482 -2.047679 -1.677021 36 1 0 -1.756167 -2.607080 -1.386161 37 1 0 -0.393831 -3.444383 -0.632700 38 1 0 -1.026782 1.259145 -1.300724 39 1 0 -2.679454 0.074531 -2.539655 40 1 0 -5.971758 -1.258722 0.891668 41 1 0 -5.066920 -0.258359 -3.176677 42 1 0 -3.653723 1.967977 2.354736 43 1 0 3.073733 -1.158480 3.221082 44 1 0 -3.098695 4.356357 -1.001194 45 1 0 5.086036 -0.768826 2.306786 46 1 0 3.137236 -0.299734 -1.477160 47 1 0 7.227841 -0.154798 1.291990 48 1 0 5.298207 0.315191 -2.512088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433319 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518673 4.240064 6.279774 0.000000 5 N 4.941224 3.369772 6.040001 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075650 4.858810 7 N 5.852285 4.488334 6.284001 2.841170 1.350205 8 N 7.008609 4.511431 5.880374 4.799391 2.183564 9 N 9.328493 12.824366 15.686387 9.475082 11.222509 10 C 3.786666 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119203 6.344859 2.384906 3.809208 12 C 3.543396 2.883933 6.361716 2.398238 1.445137 13 C 4.970093 2.361557 4.124099 2.411433 2.822549 14 C 3.954063 4.140960 6.358525 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210162 1.351983 3.580555 3.719849 3.282637 17 C 6.197010 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251726 9.921508 4.310580 5.664772 19 C 6.520913 2.334081 2.340032 4.850404 4.315312 20 C 7.351536 4.101266 2.349995 4.127287 4.583658 21 C 5.785901 3.399287 5.780869 4.212630 1.338865 22 C 1.710317 5.996441 10.105887 5.029178 5.791503 23 C 7.462299 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626057 11.066767 5.110337 6.666047 25 C 6.972034 4.996913 6.157734 4.057082 2.083992 26 C 4.692396 8.702019 12.365261 6.453780 7.744202 27 C 4.963132 8.060551 11.000166 4.866693 6.835946 28 C 6.063433 9.975096 13.459789 7.382098 8.796633 29 C 6.277312 9.418795 12.211724 6.037241 8.005613 30 C 6.748423 10.301435 13.394038 7.206567 8.917258 31 C 8.171208 11.689777 14.646546 8.435425 10.172201 32 H 2.788453 2.392097 6.060857 3.295995 4.032917 33 H 3.236861 3.872031 7.397232 2.524681 2.072516 34 H 3.184682 2.297469 6.429563 3.339570 2.055345 35 H 4.386795 4.974478 6.910336 2.510429 5.181399 36 H 4.820708 3.960291 5.425580 3.092552 5.111946 37 H 3.909474 4.667686 7.042287 3.831218 5.900321 38 H 5.131446 4.526938 6.302808 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329439 3.892293 40 H 6.938941 2.573578 2.603267 5.817683 4.983142 41 H 8.298887 5.180634 2.589078 4.749571 5.408200 42 H 5.648161 2.990746 5.848337 4.863893 2.123798 43 H 2.442509 6.799895 11.062931 6.058437 6.586801 44 H 7.925264 5.990196 6.566777 4.655631 3.121579 45 H 4.421377 8.664809 12.603434 6.928571 7.922136 46 H 4.892390 7.452205 10.082010 3.978153 6.234209 47 H 6.760357 10.823908 14.448642 8.405950 9.670291 48 H 7.097906 9.901174 12.328094 6.218791 8.363311 6 7 8 9 10 6 N 0.000000 7 N 5.203959 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589587 10.927071 13.014416 0.000000 10 C 3.206156 2.955339 4.401933 10.344158 0.000000 11 C 2.479790 4.452507 5.824838 10.010165 1.553489 12 C 3.578284 2.420356 3.594053 10.432307 1.543457 13 C 4.636129 3.281046 4.147205 11.760332 1.526419 14 C 2.980708 5.377089 6.881295 10.012101 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245514 12.877037 2.557949 17 C 5.434138 3.598496 4.517685 12.113572 2.540576 18 C 1.375802 6.064807 7.816799 6.845028 4.389794 19 C 6.826850 4.960209 4.705549 14.159879 3.846171 20 C 6.768929 4.565595 4.953584 13.457477 3.829728 21 C 6.083351 2.197314 1.321087 12.483888 3.520764 22 C 2.309349 6.452567 7.902797 7.752271 4.739252 23 C 7.345166 5.140502 5.021256 14.397334 4.310282 24 C 2.448499 6.838586 8.750995 5.378753 5.505864 25 C 6.509557 1.320303 1.352110 12.077411 4.057654 26 C 3.734542 7.966543 9.785657 4.820136 6.773422 27 C 2.820550 6.749177 8.844257 4.820511 5.594590 28 C 4.865296 8.865956 10.773590 3.501916 7.877827 29 C 4.202003 7.785722 9.923030 3.501749 6.886171 30 C 5.056047 8.788493 10.840447 2.586257 7.930806 31 C 6.448515 9.941917 12.019477 1.159565 9.250587 32 H 3.318610 4.916901 5.905591 10.905047 2.132824 33 H 3.018008 2.715248 4.196058 9.464833 2.150606 34 H 3.977845 3.295395 3.911182 11.034098 2.194111 35 H 2.727892 5.317448 7.084585 9.207602 2.809715 36 H 4.013343 5.451995 6.765715 10.959739 2.750784 37 H 3.219167 6.383883 7.831067 10.051006 3.485418 38 H 3.790123 2.022814 4.123744 9.716768 1.926986 39 H 5.191696 3.547343 4.890985 11.394914 2.708208 40 H 7.568736 5.763575 5.187618 15.010924 4.704396 41 H 7.498577 5.172828 5.592583 13.845867 4.699421 42 H 6.386846 3.221634 2.148615 13.041072 3.915774 43 H 3.348707 7.281850 8.626947 7.722482 5.747007 44 H 7.239609 2.096557 2.144263 12.325269 4.891236 45 H 4.094909 8.304101 9.957343 5.620079 7.044864 46 H 2.438928 6.065622 8.218495 5.636988 4.838891 47 H 5.828511 9.780632 11.619453 3.483766 8.844224 48 H 4.828559 7.985353 10.187792 3.483556 7.229836 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065130 1.390048 3.838908 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400713 5.861058 4.259191 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793236 2.523257 3.432138 5.994419 5.376860 22 C 3.901948 4.473671 6.137168 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919832 5.544279 6.993922 5.289852 3.574053 25 C 5.581895 3.464024 3.998321 6.491615 6.157094 26 C 6.148100 6.641914 8.275842 6.581892 4.716048 27 C 5.193693 5.855529 7.017859 5.293058 4.109099 28 C 7.334743 7.787295 9.377830 7.640357 5.960095 29 C 6.552062 7.126046 8.283794 6.557414 5.490807 30 C 7.512327 8.003235 9.385710 7.633646 6.287952 31 C 8.884028 9.332754 10.683540 8.931516 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161219 3.517204 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153939 5.039863 3.415770 5.640874 6.466006 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944644 2.859099 3.758266 6.230444 5.516782 43 H 4.933408 5.329757 7.130529 5.814567 3.485205 44 H 6.436098 4.443669 4.779951 7.212143 7.011176 45 H 6.334655 6.773637 8.533649 6.910544 4.843372 46 H 4.539810 5.299973 6.186307 4.506446 3.702073 47 H 8.272116 8.666218 10.353244 8.623413 6.853539 48 H 7.012048 7.590592 8.540717 6.864707 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410758 4.182212 6.836634 4.138273 4.804062 22 C 6.631724 7.218613 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715249 1.466499 9.231321 9.083543 25 C 4.525751 4.135582 7.347432 5.119585 4.766200 26 C 9.090096 9.062553 2.502870 10.451017 10.430052 27 C 8.091890 7.500329 2.474429 9.379241 8.864558 28 C 10.282362 10.051921 3.768526 11.633220 11.429334 29 C 9.407751 8.663024 3.750569 10.676548 10.014247 30 C 10.429469 9.877699 4.258803 11.740393 11.245480 31 C 11.772346 11.092331 5.685475 13.067219 12.447940 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631032 5.440121 5.704010 34 H 2.948164 4.200766 4.651193 4.234478 5.202719 35 H 4.557805 3.782429 4.045014 5.573036 4.940564 36 H 3.381294 2.936642 5.318384 4.156241 3.786663 37 H 4.560106 4.568725 4.300795 5.513607 5.517178 38 H 3.949308 2.842514 4.895521 4.994761 4.151075 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353262 4.695439 7.065887 4.017487 5.210516 43 H 7.544070 8.250246 2.210291 8.889712 9.512424 44 H 5.393286 4.648542 8.085358 5.858485 5.160744 45 H 9.206275 9.448611 2.733142 10.574186 10.794251 46 H 7.338350 6.552773 2.660254 8.577071 7.901331 47 H 11.206771 11.074434 4.640916 12.568375 12.452178 48 H 9.750360 8.750797 4.615148 10.960731 10.063758 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761439 8.801035 0.000000 24 C 7.896412 2.531834 9.738136 0.000000 25 C 2.087146 7.657192 5.202292 8.122612 0.000000 26 C 8.912046 3.017879 11.033328 1.399100 9.211207 27 C 8.141532 3.764935 9.692199 1.398722 8.031990 28 C 9.995379 4.397608 12.129749 2.417551 10.092102 29 C 9.312528 4.943825 10.918383 2.418300 9.024102 30 C 10.181136 5.202204 12.082116 2.792497 10.010500 31 C 11.436409 6.605427 13.347033 4.219188 11.123822 32 H 4.767350 4.221319 4.829450 5.677519 5.908324 33 H 3.238322 3.780975 6.088320 4.662065 3.880037 34 H 2.642337 4.406320 5.187477 5.937529 4.126717 35 H 6.316092 4.846449 5.701641 4.826102 6.494156 36 H 5.972463 5.788611 4.296701 6.344171 6.424793 37 H 6.863820 4.692748 5.909590 5.329496 7.510077 38 H 3.744419 5.590421 5.040342 5.599566 3.221468 39 H 4.668060 7.182955 3.362987 7.318943 4.213303 40 H 4.589980 8.502924 2.156410 9.959659 5.817698 41 H 5.635147 9.353993 2.137023 9.740792 5.274013 42 H 1.077115 6.822370 4.895891 8.238495 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441034 44 H 3.128021 8.504406 5.727343 8.732621 1.077061 45 H 9.000531 2.719317 11.276712 2.156614 9.517919 46 H 7.565248 4.027255 8.792141 2.139464 7.353758 47 H 10.826338 5.055484 13.115515 3.397027 10.980782 48 H 9.686334 5.882192 11.069605 3.398077 9.185550 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060075 7.492660 8.367447 33 H 5.702883 5.016079 6.812681 6.247285 7.051874 34 H 6.926196 6.456197 8.163871 7.768199 8.539988 35 H 6.178240 4.575593 7.103727 5.757280 6.927354 36 H 7.653999 6.268850 8.694866 7.498357 8.630575 37 H 6.517118 5.458903 7.590489 6.699527 7.673554 38 H 6.893223 5.304894 7.759299 6.383260 7.540517 39 H 8.694845 6.926440 9.576411 7.997111 9.269964 40 H 11.122611 10.213018 12.353200 11.537621 12.547793 41 H 11.112819 9.388765 12.037315 10.458732 11.743648 42 H 9.189161 8.637627 10.351373 9.863706 10.662781 43 H 2.908288 4.307748 4.241277 5.305489 5.281415 44 H 9.824021 8.502555 10.603587 9.386997 10.406305 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370139 3.318766 0.000000 34 H 9.909979 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719848 4.512907 1.770738 37 H 8.970880 2.478189 4.894801 4.821658 1.768292 38 H 8.713374 4.021779 2.544920 3.482242 3.454397 39 H 10.416466 4.278499 4.487971 4.651809 3.448746 40 H 13.901058 4.516154 6.118426 4.701618 6.456064 41 H 12.881620 5.766061 6.551629 6.204165 5.486912 42 H 11.964033 4.685922 3.630336 2.540554 6.708127 43 H 6.614329 5.154683 4.596260 5.166211 5.904582 44 H 11.432373 6.842596 4.767221 5.174695 7.102936 45 H 4.570285 6.834525 5.858982 6.894108 6.664572 46 H 4.584599 5.546140 4.578401 5.999197 3.685722 47 H 2.667719 8.937572 7.673776 8.976741 8.131236 48 H 2.667347 8.015247 6.766837 8.330713 5.952910 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792709 0.000000 39 H 3.061706 4.609046 2.381089 0.000000 40 H 4.977729 6.181755 5.966492 4.938706 0.000000 41 H 4.436612 6.201639 4.705819 2.493312 4.286128 42 H 6.206945 6.988942 4.556934 5.337546 4.233844 43 H 6.830305 5.665774 6.565506 8.234414 9.341153 44 H 7.102115 8.264601 3.738350 4.569099 6.585327 45 H 7.989542 6.769647 7.381960 9.192501 11.158735 46 H 5.410871 4.803162 4.449750 5.924765 9.460697 47 H 9.690128 8.521484 8.766995 10.624904 13.251729 48 H 7.718263 7.075718 6.508759 7.981337 11.877495 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392871 7.468866 0.000000 44 H 5.468294 4.156283 9.291927 0.000000 45 H 11.550388 9.158372 2.244355 10.207843 0.000000 46 H 8.378439 8.120533 4.776500 7.796958 4.282069 47 H 13.082081 11.137506 4.688857 11.499850 2.448299 48 H 10.402235 10.322535 6.323704 9.440433 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900747 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064531268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666369214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 809 239. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000577 -0.000003146 -0.000002109 2 9 0.000000403 -0.000003359 -0.000000743 3 9 0.000000042 0.000000001 -0.000000548 4 8 -0.000000270 0.000001467 0.000000630 5 7 -0.000000359 -0.000001710 0.000002762 6 7 0.000000237 0.000000187 -0.000001342 7 7 -0.000001154 -0.000000332 0.000004079 8 7 -0.000000998 -0.000001963 0.000004839 9 7 -0.000000297 0.000004870 0.000000319 10 6 -0.000000059 -0.000000325 0.000000082 11 6 0.000000500 -0.000000577 -0.000001789 12 6 -0.000000134 -0.000001776 0.000001394 13 6 0.000000033 -0.000000207 -0.000000236 14 6 0.000000584 0.000001028 -0.000003064 15 6 0.000000359 -0.000001184 -0.000001721 16 6 0.000000418 -0.000001658 -0.000000668 17 6 -0.000000087 0.000001379 0.000000273 18 6 0.000000506 -0.000000605 -0.000001327 19 6 0.000000117 -0.000001728 -0.000000688 20 6 -0.000000035 0.000001511 0.000000012 21 6 -0.000000449 -0.000003048 0.000003711 22 6 0.000000552 -0.000002557 -0.000001708 23 6 0.000000144 -0.000000049 -0.000000403 24 6 0.000000113 0.000000485 -0.000000977 25 6 -0.000000950 -0.000000492 0.000005247 26 6 0.000000321 -0.000000188 -0.000001118 27 6 -0.000000049 0.000002349 -0.000000525 28 6 0.000000078 0.000000915 -0.000000844 29 6 -0.000000062 0.000003490 -0.000000174 30 6 0.000000043 0.000002770 -0.000000210 31 6 -0.000000621 0.000003778 0.000000229 32 1 0.000000656 -0.000001814 -0.000002383 33 1 -0.000000279 -0.000001640 0.000001653 34 1 0.000000045 -0.000003159 0.000000781 35 1 0.000000412 0.000002198 -0.000002601 36 1 0.000000601 0.000001323 -0.000003196 37 1 0.000000921 0.000000705 -0.000004433 38 1 -0.000000479 0.000001399 0.000001868 39 1 -0.000000299 0.000002590 0.000000483 40 1 0.000000414 -0.000002921 -0.000000986 41 1 -0.000000250 0.000002754 0.000000250 42 1 -0.000000462 -0.000004254 0.000003178 43 1 0.000000617 -0.000003416 -0.000001677 44 1 -0.000001396 0.000000430 0.000006231 45 1 0.000000387 -0.000001648 -0.000001322 46 1 -0.000000102 0.000002897 -0.000000564 47 1 0.000000076 0.000000324 -0.000000751 48 1 -0.000000367 0.000004904 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000061 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -9.09D-13 DEPred=-1.26D-11 R= 7.25D-02 Trust test= 7.25D-02 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-7.12863602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34480 0.65520 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 0.00000 -0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 0.00000 1.93897 A16 1.94820 0.00000 -0.00000 0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 -0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 -0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 -0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 -0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08444 0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 0.00000 2.07469 A66 2.00370 -0.00000 -0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 -0.00000 0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 -0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00001 1.97096 D14 -2.23647 -0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00001 0.00000 0.00001 -0.16932 D16 -0.02084 -0.00000 -0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 0.00000 3.13247 D26 0.01707 0.00000 -0.00000 0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 -0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 -0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 -0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 -0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 -0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 -0.00000 0.00000 0.00000 -2.95882 D38 -0.90941 0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 -0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 -0.00000 -0.00000 1.07045 D62 -1.02361 0.00000 -0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00001 0.00000 0.00001 1.84483 D64 -1.29074 0.00000 0.00001 0.00000 0.00001 -1.29074 D65 -2.27493 0.00000 0.00001 0.00000 0.00001 -2.27492 D66 0.87270 0.00000 0.00001 0.00000 0.00001 0.87270 D67 -0.18639 0.00000 0.00001 0.00000 0.00001 -0.18638 D68 2.96124 0.00000 0.00001 0.00000 0.00001 2.96125 D69 0.00562 0.00000 -0.00000 0.00000 -0.00000 0.00562 D70 3.13874 0.00000 -0.00000 0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 -0.00000 0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07004 0.00000 0.00004 -0.00000 0.00004 -3.07001 D90 0.07125 0.00000 0.00004 -0.00000 0.00004 0.07129 D91 0.07354 0.00000 0.00004 -0.00000 0.00004 0.07358 D92 -3.06835 0.00000 0.00004 -0.00000 0.00004 -3.06831 D93 -3.14132 -0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 -0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 -0.00000 0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 -0.00000 0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.819793D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564431 2.599784 2 9 0 -3.557544 -0.955189 1.729971 3 9 0 -6.923252 -0.957186 -1.512645 4 8 0 -0.782794 0.323009 -1.210286 5 7 0 -2.190474 1.985944 0.815532 6 7 0 1.565188 -1.041342 0.233712 7 7 0 -1.982636 2.729247 -0.292330 8 7 0 -3.806292 3.454639 0.810983 9 7 0 8.666996 0.761050 -1.745557 10 6 0 -1.503976 -0.181572 -0.113329 11 6 0 -0.863020 -1.542983 0.272757 12 6 0 -1.380917 0.814008 1.059674 13 6 0 -2.968597 -0.394086 -0.487066 14 6 0 -0.774503 -2.470720 -0.935629 15 6 0 0.493436 -1.360964 0.887052 16 6 0 -3.929607 -0.773102 0.443008 17 6 0 -3.407206 -0.213351 -1.795956 18 6 0 2.658349 -0.932583 1.061964 19 6 0 -5.260547 -0.969035 0.133874 20 6 0 -4.733948 -0.399457 -2.159453 21 6 0 -3.286274 2.421631 1.449533 22 6 0 2.399023 -1.179761 2.382817 23 6 0 -5.637142 -0.774506 -1.182859 24 6 0 3.955750 -0.572924 0.480573 25 6 0 -2.976680 3.597025 -0.247163 26 6 0 5.120968 -0.528748 1.253746 27 6 0 4.036972 -0.265411 -0.881507 28 6 0 6.333028 -0.185329 0.687624 29 6 0 5.244334 0.078629 -1.459325 30 6 0 6.401069 0.120851 -0.675771 31 6 0 7.651082 0.474203 -1.265736 32 1 0 -1.516354 -1.984669 1.025804 33 1 0 -0.338587 1.115787 1.145176 34 1 0 -1.705201 0.377046 1.998916 35 1 0 -0.101485 -2.047694 -1.677012 36 1 0 -1.756170 -2.607092 -1.386147 37 1 0 -0.393835 -3.444392 -0.632683 38 1 0 -1.026779 1.259133 -1.300733 39 1 0 -2.679450 0.074511 -2.539658 40 1 0 -5.971760 -1.258707 0.891674 41 1 0 -5.066917 -0.258377 -3.176679 42 1 0 -3.653712 1.967993 2.354728 43 1 0 3.073735 -1.158485 3.221086 44 1 0 -3.098683 4.356353 -1.001216 45 1 0 5.086050 -0.768908 2.306769 46 1 0 3.137214 -0.299655 -1.477138 47 1 0 7.227852 -0.154867 1.291972 48 1 0 5.298182 0.315281 -2.512068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433324 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518677 4.240064 6.279773 0.000000 5 N 4.941232 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666629 3.075647 4.858803 7 N 5.852293 4.488330 6.283999 2.841170 1.350205 8 N 7.008616 4.511430 5.880382 4.799392 2.183564 9 N 9.328493 12.824358 15.686377 9.475069 11.222486 10 C 3.786670 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344859 2.384907 3.809208 12 C 3.543404 2.883932 6.361716 2.398239 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822549 14 C 3.954060 4.140962 6.358525 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977139 4.290720 16 C 5.210165 1.351983 3.580555 3.719849 3.282635 17 C 6.197013 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251726 9.921507 4.310579 5.664769 19 C 6.520916 2.334081 2.340032 4.850404 4.315311 20 C 7.351538 4.101266 2.349995 4.127286 4.583660 21 C 5.785908 3.399286 5.780875 4.212631 1.338865 22 C 1.710317 5.996444 10.105888 5.029181 5.791507 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626055 11.066764 5.110333 6.666039 25 C 6.972042 4.996911 6.157737 4.057083 2.083992 26 C 4.692397 8.702024 12.365263 6.453786 7.744216 27 C 4.963131 8.060539 11.000155 4.866670 6.835907 28 C 6.063433 9.975099 13.459789 7.382099 8.796640 29 C 6.277311 9.418782 12.211712 6.037219 8.005572 30 C 6.748423 10.301429 13.394031 7.206557 8.917240 31 C 8.171207 11.689770 14.646537 8.435413 10.172180 32 H 2.788453 2.392099 6.060857 3.295996 4.032917 33 H 3.236870 3.872030 7.397232 2.524681 2.072516 34 H 3.184689 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974479 6.910335 2.510428 5.181398 36 H 4.820705 3.960294 5.425581 3.092553 5.111946 37 H 3.909467 4.667689 7.042288 3.831218 5.900321 38 H 5.131453 4.526937 6.302807 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892296 40 H 6.938944 2.573578 2.603267 5.817683 4.983140 41 H 8.298889 5.180633 2.589078 4.749571 5.408202 42 H 5.648167 2.990746 5.848345 4.863895 2.123798 43 H 2.442510 6.799898 11.062932 6.058440 6.586806 44 H 7.925272 5.990193 6.566779 4.655633 3.121579 45 H 4.421379 8.664821 12.603441 6.928585 7.922172 46 H 4.892388 7.452185 10.081994 3.978113 6.234145 47 H 6.760358 10.823915 14.448645 8.405957 9.670311 48 H 7.097904 9.901155 12.328077 6.218759 8.363253 6 7 8 9 10 6 N 0.000000 7 N 5.203952 0.000000 8 N 7.028504 2.251491 0.000000 9 N 7.589585 10.927046 13.014385 0.000000 10 C 3.206152 2.955339 4.401936 10.344148 0.000000 11 C 2.479790 4.452507 5.824840 10.010163 1.553489 12 C 3.578277 2.420356 3.594054 10.432291 1.543457 13 C 4.636126 3.281044 4.147209 11.760322 1.526419 14 C 2.980710 5.377088 6.881298 10.012105 2.539390 15 C 1.295247 4.924602 6.456274 8.845375 2.526140 16 C 5.505318 4.074048 4.245516 12.877028 2.557949 17 C 5.434135 3.598496 4.517693 12.113560 2.540576 18 C 1.375802 6.064805 7.816795 6.845028 4.389793 19 C 6.826848 4.960206 4.705553 14.159870 3.846171 20 C 6.768926 4.565595 4.953594 13.457466 3.829727 21 C 6.083345 2.197314 1.321087 12.483862 3.520765 22 C 2.309349 6.452573 7.902801 7.752271 4.739254 23 C 7.345164 5.140500 5.021263 14.397324 4.310281 24 C 2.448498 6.838578 8.750984 5.378753 5.505860 25 C 6.509551 1.320303 1.352110 12.077381 4.057655 26 C 3.734541 7.966560 9.785672 4.820136 6.773427 27 C 2.820550 6.749133 8.844212 4.820511 5.594572 28 C 4.865295 8.865965 10.773597 3.501916 7.877828 29 C 4.202003 7.785676 9.922982 3.501749 6.886153 30 C 5.056046 8.788474 10.840424 2.586257 7.930797 31 C 6.448514 9.941895 12.019450 1.159565 9.250577 32 H 3.318610 4.916900 5.905593 10.905046 2.132824 33 H 3.018000 2.715249 4.196057 9.464814 2.150606 34 H 3.977839 3.295395 3.911182 11.034084 2.194111 35 H 2.727895 5.317447 7.084587 9.207606 2.809715 36 H 4.013345 5.451995 6.765720 10.959743 2.750785 37 H 3.219171 6.383882 7.831070 10.051014 3.485418 38 H 3.790118 2.022814 4.123746 9.716750 1.926986 39 H 5.191691 3.547345 4.890994 11.394901 2.708207 40 H 7.568735 5.763572 5.187620 15.010916 4.704396 41 H 7.498574 5.172828 5.592594 13.845855 4.699421 42 H 6.386840 3.221634 2.148615 13.041047 3.915776 43 H 3.348707 7.281857 8.626950 7.722482 5.747010 44 H 7.239603 2.096557 2.144263 12.325237 4.891237 45 H 4.094906 8.304140 9.957383 5.620079 7.044877 46 H 2.438929 6.065549 8.218424 5.636988 4.838860 47 H 5.828509 9.780655 11.619475 3.483766 8.844230 48 H 4.828559 7.985285 10.187721 3.483556 7.229811 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483979 17 C 3.538415 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400711 5.861057 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712471 4.803966 2.431742 4.633041 6.126274 21 C 4.793237 2.523257 3.432142 5.994421 5.376860 22 C 3.901949 4.473675 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155921 6.497111 24 C 4.919832 5.544272 6.993918 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148099 6.641925 8.275846 6.581884 4.716047 27 C 5.193692 5.855497 7.017844 5.293072 4.109098 28 C 7.334742 7.787300 9.377830 7.640351 5.960094 29 C 6.552061 7.126015 8.283778 6.557427 5.490806 30 C 7.512325 8.003221 9.385702 7.633650 6.287951 31 C 8.884027 9.332738 10.683531 8.931519 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893255 4.193747 3.015116 35 H 2.153199 4.161218 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756161 3.736625 39 H 3.718251 3.897208 2.125164 3.560889 4.885708 40 H 5.153940 5.039862 3.415770 5.640876 6.466006 41 H 5.587627 5.716930 3.413998 5.323681 6.974750 42 H 4.944646 2.859099 3.758271 6.230447 5.516781 43 H 4.933408 5.329761 7.130531 5.814566 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011176 45 H 6.334653 6.773665 8.533660 6.910528 4.843370 46 H 4.539809 5.299922 6.186282 4.506472 3.702072 47 H 8.272114 8.666232 10.353249 8.623403 6.853539 48 H 7.012047 7.590549 8.540694 6.864727 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743586 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410761 4.182219 6.836630 4.138276 4.804069 22 C 6.631726 7.218614 1.368576 7.985685 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887987 7.715244 1.466499 9.231319 9.083539 25 C 4.525751 4.135587 7.347429 5.119585 4.766206 26 C 9.090100 9.062555 2.502870 10.451020 10.430053 27 C 8.091877 7.500314 2.474429 9.379230 8.864544 28 C 10.282363 10.051921 3.768525 11.633221 11.429333 29 C 9.407737 8.663008 3.750569 10.676536 10.014232 30 C 10.429463 9.877690 4.258802 11.740386 11.245472 31 C 11.772338 11.092321 5.685474 13.067211 12.447930 32 H 2.762487 3.830825 4.305385 3.980708 4.797048 33 H 4.117811 4.453458 3.631028 5.440120 5.704010 34 H 2.948164 4.200767 4.651190 4.234478 5.202720 35 H 4.557805 3.782426 4.045014 5.573036 4.940561 36 H 3.381295 2.936641 5.318384 4.156243 3.786662 37 H 4.560108 4.568724 4.300795 5.513610 5.517177 38 H 3.949306 2.842514 4.895520 4.994759 4.151074 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353266 4.695446 7.065883 4.017493 5.210525 43 H 7.544073 8.250247 2.210291 8.889715 9.512425 44 H 5.393286 4.648547 8.085355 5.858485 5.160749 45 H 9.206286 9.448619 2.733142 10.574195 10.794258 46 H 7.338329 6.552749 2.660253 8.577052 7.901310 47 H 11.206777 11.074438 4.640916 12.568380 12.452181 48 H 9.750341 8.750774 4.615147 10.960713 10.063737 21 22 23 24 25 21 C 0.000000 22 C 6.794383 0.000000 23 C 4.761445 8.801036 0.000000 24 C 7.896402 2.531834 9.738133 0.000000 25 C 2.087146 7.657197 5.202295 8.122602 0.000000 26 C 8.912059 3.017881 11.033331 1.399100 9.211223 27 C 8.141491 3.764934 9.692187 1.398722 8.031943 28 C 9.995385 4.397609 12.129749 2.417550 10.092110 29 C 9.312486 4.943824 10.918370 2.418300 9.024052 30 C 10.181116 5.202204 12.082108 2.792497 10.010478 31 C 11.436386 6.605427 13.347024 4.219188 11.123795 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780979 6.088320 4.662056 3.880037 34 H 2.642336 4.406323 5.187478 5.937522 4.126717 35 H 6.316093 4.846448 5.701640 4.826103 6.494156 36 H 5.972467 5.788610 4.296701 6.344172 6.424796 37 H 6.863822 4.692744 5.909591 5.329499 7.510078 38 H 3.744420 5.590426 5.040340 5.599561 3.221469 39 H 4.668067 7.182955 3.362987 7.318938 4.213310 40 H 4.589982 8.502926 2.156410 9.959657 5.817697 41 H 5.635155 9.353994 2.137022 9.740788 5.274020 42 H 1.077115 6.822372 4.895898 8.238485 3.143558 43 H 7.510349 1.076282 9.768396 2.937898 8.441039 44 H 3.128021 8.504411 5.727345 8.732611 1.077061 45 H 9.000567 2.719320 11.276719 2.156613 9.517960 46 H 7.565184 4.027253 8.792123 2.139464 7.353683 47 H 10.826357 5.055486 13.115518 3.397027 10.980806 48 H 9.686273 5.882191 11.069587 3.398077 9.185476 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060073 7.492661 8.367446 33 H 5.702896 5.016041 6.812687 6.247249 7.051858 34 H 6.926205 6.456170 8.163876 7.768173 8.539976 35 H 6.178232 4.575608 7.103722 5.757293 6.927357 36 H 7.653992 6.268862 8.694860 7.498368 8.630577 37 H 6.517104 5.458927 7.590480 6.699550 7.673561 38 H 6.893234 5.304862 7.759304 6.383228 7.540504 39 H 8.694847 6.926423 9.576410 7.997093 9.269954 40 H 11.122615 10.213008 12.353201 11.537609 12.547787 41 H 11.112820 9.388751 12.037313 10.458717 11.743639 42 H 9.189173 8.637589 10.351378 9.863667 10.662762 43 H 2.908291 4.307746 4.241279 5.305487 5.281415 44 H 9.824038 8.502506 10.603595 9.386944 10.406281 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370121 3.318766 0.000000 34 H 9.909965 2.561309 1.772637 0.000000 35 H 8.162806 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719849 4.512907 1.770738 37 H 8.970888 2.478189 4.894800 4.821658 1.768292 38 H 8.713358 4.021779 2.544921 3.482242 3.454397 39 H 10.416454 4.278497 4.487972 4.651810 3.448741 40 H 13.901051 4.516155 6.118425 4.701617 6.456065 41 H 12.881610 5.766060 6.551630 6.204166 5.486909 42 H 11.964011 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154683 4.596265 5.166215 5.904581 44 H 11.432345 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834522 5.859016 6.894133 6.664557 46 H 4.584599 5.546142 4.578340 5.999155 3.685751 47 H 2.667719 8.937570 7.673793 8.976755 8.131226 48 H 2.667347 8.015249 6.766786 8.330675 5.952930 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061704 4.609043 2.381089 0.000000 40 H 4.977731 6.181758 5.966490 4.938706 0.000000 41 H 4.436610 6.201637 4.705818 2.493313 4.286128 42 H 6.206950 6.988944 4.556935 5.337554 4.233848 43 H 6.830304 5.665769 6.565511 8.234415 9.341155 44 H 7.102118 8.264602 3.738351 4.569106 6.585325 45 H 7.989527 6.769618 7.381985 9.192508 11.158744 46 H 5.410893 4.803205 4.449694 5.924739 9.460680 47 H 9.690118 8.521466 8.767009 10.624906 13.251734 48 H 7.718280 7.075753 6.508711 7.981312 11.877478 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392872 7.468868 0.000000 44 H 5.468301 4.156283 9.291933 0.000000 45 H 11.550393 9.158405 2.244361 10.207886 0.000000 46 H 8.378419 8.120475 4.776497 7.796880 4.282069 47 H 13.082083 11.137523 4.688861 11.499876 2.448300 48 H 10.402214 10.322479 6.323702 9.440353 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067667350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669505317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3571 771. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2799 2623. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000671 -0.000003260 -0.000001971 2 9 0.000000398 -0.000003332 -0.000000869 3 9 0.000000139 0.000000012 -0.000000523 4 8 -0.000000205 0.000001353 0.000000624 5 7 -0.000000683 -0.000001721 0.000003137 6 7 0.000000296 0.000000138 -0.000001401 7 7 -0.000000728 -0.000000164 0.000003811 8 7 -0.000000895 -0.000002351 0.000005179 9 7 -0.000000430 0.000004813 0.000000381 10 6 0.000000044 -0.000000286 0.000000004 11 6 0.000000407 -0.000000635 -0.000001872 12 6 -0.000000147 -0.000001856 0.000001328 13 6 0.000000039 -0.000000219 -0.000000050 14 6 0.000000608 0.000001014 -0.000003099 15 6 0.000000540 -0.000001022 -0.000001751 16 6 0.000000164 -0.000001759 -0.000000486 17 6 -0.000000142 0.000001413 0.000000090 18 6 0.000000221 -0.000000675 -0.000001383 19 6 0.000000318 -0.000001693 -0.000000709 20 6 -0.000000141 0.000001500 0.000000015 21 6 -0.000000654 -0.000002809 0.000003625 22 6 0.000000515 -0.000002490 -0.000001606 23 6 0.000000074 -0.000000072 -0.000000357 24 6 0.000000201 0.000000509 -0.000001012 25 6 -0.000001146 -0.000000472 0.000005184 26 6 0.000000247 -0.000000197 -0.000000967 27 6 0.000000000 0.000002344 -0.000000646 28 6 0.000000097 0.000000928 -0.000000705 29 6 -0.000000161 0.000003432 -0.000000197 30 6 -0.000000144 0.000002754 -0.000000356 31 6 -0.000000265 0.000003896 0.000000085 32 1 0.000000627 -0.000001812 -0.000002368 33 1 -0.000000224 -0.000001625 0.000001645 34 1 0.000000037 -0.000003165 0.000000789 35 1 0.000000414 0.000002200 -0.000002581 36 1 0.000000596 0.000001334 -0.000003183 37 1 0.000000909 0.000000729 -0.000004420 38 1 -0.000000523 0.000001449 0.000001908 39 1 -0.000000258 0.000002614 0.000000458 40 1 0.000000424 -0.000002919 -0.000001023 41 1 -0.000000233 0.000002766 0.000000237 42 1 -0.000000350 -0.000004173 0.000003008 43 1 0.000000590 -0.000003410 -0.000001690 44 1 -0.000001367 0.000000434 0.000006203 45 1 0.000000395 -0.000001589 -0.000001344 46 1 -0.000000074 0.000002847 -0.000000536 47 1 0.000000143 0.000000377 -0.000000699 48 1 -0.000000347 0.000004849 0.000000094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000032 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -5.91D-12 DEPred=-2.82D-11 R= 2.10D-01 Trust test= 2.10D-01 RLast= 7.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.91676337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65036 0.34964 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 0.00000 3.29431 R2 3.23203 -0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 0.00000 -0.00000 2.53266 R5 2.65775 0.00000 -0.00000 0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 -0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 -0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 0.00000 -0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 0.00000 2.64320 R42 2.03535 0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 0.00000 -0.00000 1.79042 A8 1.79168 0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 0.00000 1.94820 A17 1.85397 -0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 0.00000 -0.00000 0.00000 -0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 0.00000 2.11347 A50 2.12573 -0.00000 -0.00000 0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 0.00000 2.08315 A62 2.13278 0.00000 -0.00000 0.00000 -0.00000 2.13278 A63 2.12405 0.00000 -0.00000 0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 0.00000 -0.00000 0.00000 -0.00000 2.10056 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 -0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 -0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 -0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 -0.00000 0.00000 0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 0.00000 3.13147 D13 1.97096 -0.00000 -0.00000 0.00000 0.00000 1.97096 D14 -2.23646 0.00000 -0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 -0.00000 -0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 -0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 0.00000 -0.00000 -0.00462 D21 3.13134 -0.00000 -0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 0.00000 -0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 -0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 -0.00000 0.00000 0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 -0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 -0.00000 0.00000 0.00000 -2.95882 D38 -0.90941 -0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 -0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D59 1.04740 0.00000 0.00000 -0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 -0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 -0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 -0.00000 0.00000 -0.00000 1.84482 D64 -1.29074 -0.00000 -0.00000 0.00000 -0.00000 -1.29074 D65 -2.27492 -0.00000 -0.00000 0.00000 -0.00000 -2.27492 D66 0.87270 -0.00000 -0.00000 0.00000 -0.00000 0.87270 D67 -0.18638 -0.00000 -0.00000 0.00000 -0.00000 -0.18638 D68 2.96125 -0.00000 -0.00000 0.00000 -0.00000 2.96124 D69 0.00562 -0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 -0.00000 0.00000 0.00755 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 0.00000 -0.00000 3.13577 D78 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 -0.00001 -0.00000 -0.00001 -3.07002 D90 0.07129 -0.00000 -0.00001 -0.00000 -0.00001 0.07127 D91 0.07358 -0.00000 -0.00001 -0.00000 -0.00001 0.07357 D92 -3.06831 -0.00000 -0.00001 -0.00000 -0.00001 -3.06832 D93 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 -0.00000 -0.00000 0.00740 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.511140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564431 2.599781 2 9 0 -3.557544 -0.955193 1.729970 3 9 0 -6.923253 -0.957185 -1.512644 4 8 0 -0.782795 0.323012 -1.210286 5 7 0 -2.190475 1.985943 0.815535 6 7 0 1.565188 -1.041342 0.233710 7 7 0 -1.982638 2.729248 -0.292326 8 7 0 -3.806293 3.454637 0.810989 9 7 0 8.667000 0.761044 -1.745556 10 6 0 -1.503977 -0.181571 -0.113330 11 6 0 -0.863019 -1.542982 0.272754 12 6 0 -1.380918 0.814007 1.059675 13 6 0 -2.968597 -0.394085 -0.487067 14 6 0 -0.774503 -2.470717 -0.935633 15 6 0 0.493436 -1.360964 0.887050 16 6 0 -3.929607 -0.773103 0.443008 17 6 0 -3.407207 -0.213348 -1.795956 18 6 0 2.658349 -0.932582 1.061962 19 6 0 -5.260547 -0.969036 0.133873 20 6 0 -4.733949 -0.399453 -2.159453 21 6 0 -3.286275 2.421628 1.449538 22 6 0 2.399022 -1.179760 2.382815 23 6 0 -5.637143 -0.774505 -1.182859 24 6 0 3.955751 -0.572924 0.480572 25 6 0 -2.976682 3.597026 -0.247157 26 6 0 5.120966 -0.528733 1.253749 27 6 0 4.036977 -0.265427 -0.881512 28 6 0 6.333026 -0.185316 0.687628 29 6 0 5.244340 0.078611 -1.459329 30 6 0 6.401071 0.120848 -0.675771 31 6 0 7.651085 0.474199 -1.265736 32 1 0 -1.516353 -1.984670 1.025801 33 1 0 -0.338587 1.115786 1.145177 34 1 0 -1.705200 0.377043 1.998916 35 1 0 -0.101485 -2.047690 -1.677016 36 1 0 -1.756170 -2.607089 -1.386152 37 1 0 -0.393834 -3.444390 -0.632689 38 1 0 -1.026781 1.259136 -1.300731 39 1 0 -2.679452 0.074517 -2.539657 40 1 0 -5.971760 -1.258711 0.891673 41 1 0 -5.066918 -0.258372 -3.176678 42 1 0 -3.653713 1.967989 2.354732 43 1 0 3.073734 -1.158484 3.221084 44 1 0 -3.098686 4.356355 -1.001209 45 1 0 5.086045 -0.768879 2.306775 46 1 0 3.137222 -0.299683 -1.477146 47 1 0 7.227847 -0.154841 1.291979 48 1 0 5.298190 0.315251 -2.512075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518676 4.240064 6.279773 0.000000 5 N 4.941229 3.369770 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666630 3.075648 4.858804 7 N 5.852291 4.488331 6.283999 2.841170 1.350205 8 N 7.008613 4.511430 5.880381 4.799393 2.183564 9 N 9.328493 12.824360 15.686381 9.475073 11.222492 10 C 3.786669 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384907 3.809208 12 C 3.543401 2.883932 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822549 14 C 3.954061 4.140962 6.358526 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977139 4.290720 16 C 5.210164 1.351983 3.580555 3.719849 3.282636 17 C 6.197012 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251725 9.921507 4.310580 5.664769 19 C 6.520915 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583659 21 C 5.785905 3.399287 5.780875 4.212632 1.338865 22 C 1.710317 5.996442 10.105887 5.029181 5.791505 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626055 11.066765 5.110334 6.666040 25 C 6.972040 4.996911 6.157736 4.057083 2.083992 26 C 4.692397 8.702021 12.365262 6.453783 7.744210 27 C 4.963131 8.060543 11.000159 4.866678 6.835919 28 C 6.063433 9.975097 13.459789 7.382099 8.796635 29 C 6.277312 9.418786 12.211717 6.037226 8.005585 30 C 6.748423 10.301430 13.394033 7.206560 8.917244 31 C 8.171207 11.689772 14.646540 8.435417 10.172185 32 H 2.788453 2.392098 6.060857 3.295995 4.032917 33 H 3.236867 3.872030 7.397232 2.524681 2.072516 34 H 3.184686 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974479 6.910336 2.510428 5.181398 36 H 4.820706 3.960294 5.425581 3.092553 5.111946 37 H 3.909469 4.667689 7.042288 3.831218 5.900321 38 H 5.131451 4.526937 6.302807 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892296 40 H 6.938943 2.573578 2.603267 5.817683 4.983141 41 H 8.298888 5.180634 2.589078 4.749571 5.408201 42 H 5.648164 2.990747 5.848345 4.863895 2.123798 43 H 2.442509 6.799896 11.062931 6.058439 6.586804 44 H 7.925270 5.990194 6.566779 4.655633 3.121579 45 H 4.421378 8.664816 12.603438 6.928580 7.922158 46 H 4.892389 7.452192 10.082000 3.978127 6.234166 47 H 6.760358 10.823911 14.448644 8.405954 9.670302 48 H 7.097905 9.901161 12.328083 6.218770 8.363271 6 7 8 9 10 6 N 0.000000 7 N 5.203954 0.000000 8 N 7.028506 2.251491 0.000000 9 N 7.589586 10.927053 13.014392 0.000000 10 C 3.206153 2.955339 4.401936 10.344150 0.000000 11 C 2.479790 4.452507 5.824840 10.010164 1.553489 12 C 3.578278 2.420356 3.594054 10.432294 1.543457 13 C 4.636127 3.281044 4.147209 11.760325 1.526419 14 C 2.980710 5.377088 6.881298 10.012104 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074048 4.245516 12.877031 2.557949 17 C 5.434136 3.598495 4.517693 12.113564 2.540576 18 C 1.375802 6.064805 7.816795 6.845028 4.389793 19 C 6.826848 4.960206 4.705553 14.159873 3.846171 20 C 6.768927 4.565594 4.953593 13.457469 3.829727 21 C 6.083346 2.197314 1.321087 12.483867 3.520766 22 C 2.309349 6.452571 7.902798 7.752271 4.739254 23 C 7.345165 5.140500 5.021263 14.397328 4.310281 24 C 2.448499 6.838580 8.750986 5.378753 5.505861 25 C 6.509552 1.320303 1.352110 12.077389 4.057655 26 C 3.734541 7.966553 9.785664 4.820136 6.773425 27 C 2.820550 6.749147 8.844226 4.820511 5.594578 28 C 4.865295 8.865961 10.773592 3.501916 7.877827 29 C 4.202003 7.785691 9.922996 3.501749 6.886159 30 C 5.056046 8.788479 10.840429 2.586257 7.930800 31 C 6.448514 9.941901 12.019456 1.159565 9.250580 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018002 2.715249 4.196057 9.464818 2.150606 34 H 3.977840 3.295395 3.911182 11.034086 2.194111 35 H 2.727894 5.317447 7.084587 9.207606 2.809715 36 H 4.013345 5.451994 6.765720 10.959742 2.750785 37 H 3.219170 6.383883 7.831070 10.051012 3.485418 38 H 3.790120 2.022814 4.123746 9.716756 1.926986 39 H 5.191693 3.547344 4.890994 11.394906 2.708207 40 H 7.568735 5.763572 5.187620 15.010918 4.704396 41 H 7.498575 5.172828 5.592593 13.845860 4.699421 42 H 6.386841 3.221634 2.148615 13.041052 3.915776 43 H 3.348707 7.281855 8.626948 7.722482 5.747009 44 H 7.239605 2.096557 2.144263 12.325245 4.891237 45 H 4.094907 8.304125 9.957366 5.620079 7.044872 46 H 2.438929 6.065574 8.218448 5.636988 4.838870 47 H 5.828510 9.780646 11.619464 3.483766 8.844228 48 H 4.828559 7.985307 10.187744 3.483556 7.229819 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483979 17 C 3.538415 3.649100 1.392205 3.573094 4.871402 18 C 3.659982 4.400711 5.861057 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432142 5.994421 5.376859 22 C 3.901949 4.473673 6.137169 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155921 6.497111 24 C 4.919832 5.544273 6.993919 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148099 6.641920 8.275844 6.581888 4.716048 27 C 5.193692 5.855507 7.017849 5.293068 4.109099 28 C 7.334742 7.787297 9.377830 7.640354 5.960095 29 C 6.552062 7.126024 8.283783 6.557423 5.490806 30 C 7.512326 8.003224 9.385705 7.633649 6.287951 31 C 8.884027 9.332742 10.683533 8.931518 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893254 4.193747 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718251 3.897208 2.125164 3.560890 4.885708 40 H 5.153940 5.039862 3.415770 5.640876 6.466006 41 H 5.587627 5.716930 3.413998 5.323682 6.974750 42 H 4.944646 2.859099 3.758271 6.230447 5.516781 43 H 4.933408 5.329759 7.130530 5.814566 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334654 6.773654 8.533656 6.910534 4.843371 46 H 4.539809 5.299938 6.186291 4.506463 3.702072 47 H 8.272114 8.666225 10.353247 8.623407 6.853539 48 H 7.012047 7.590562 8.540702 6.864720 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182219 6.836629 4.138276 4.804069 22 C 6.631725 7.218613 1.368576 7.985684 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715246 1.466499 9.231319 9.083540 25 C 4.525751 4.135587 7.347429 5.119585 4.766205 26 C 9.090098 9.062554 2.502870 10.451019 10.430052 27 C 8.091881 7.500319 2.474429 9.379234 8.864549 28 C 10.282362 10.051921 3.768525 11.633220 11.429333 29 C 9.407741 8.663014 3.750569 10.676540 10.014238 30 C 10.429464 9.877693 4.258803 11.740388 11.245475 31 C 11.772340 11.092325 5.685474 13.067214 12.447934 32 H 2.762487 3.830825 4.305384 3.980708 4.797048 33 H 4.117811 4.453458 3.631028 5.440120 5.704010 34 H 2.948164 4.200767 4.651190 4.234478 5.202720 35 H 4.557805 3.782427 4.045015 5.573037 4.940562 36 H 3.381296 2.936641 5.318385 4.156243 3.786663 37 H 4.560108 4.568724 4.300795 5.513610 5.517177 38 H 3.949307 2.842514 4.895521 4.994759 4.151074 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353267 4.695446 7.065882 4.017493 5.210524 43 H 7.544071 8.250246 2.210291 8.889713 9.512424 44 H 5.393286 4.648547 8.085356 5.858485 5.160749 45 H 9.206282 9.448616 2.733142 10.574192 10.794255 46 H 7.338336 6.552758 2.660253 8.577059 7.901318 47 H 11.206774 11.074436 4.640916 12.568378 12.452180 48 H 9.750347 8.750782 4.615147 10.960720 10.063745 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761445 8.801035 0.000000 24 C 7.896403 2.531834 9.738134 0.000000 25 C 2.087146 7.657195 5.202295 8.122604 0.000000 26 C 8.912051 3.017880 11.033330 1.399100 9.211216 27 C 8.141503 3.764934 9.692191 1.398722 8.031959 28 C 9.995380 4.397609 12.129749 2.417550 10.092105 29 C 9.312498 4.943824 10.918375 2.418300 9.024068 30 C 10.181120 5.202204 12.082111 2.792497 10.010484 31 C 11.436391 6.605427 13.347027 4.219188 11.123802 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780977 6.088320 4.662058 3.880037 34 H 2.642336 4.406321 5.187478 5.937523 4.126717 35 H 6.316093 4.846448 5.701641 4.826104 6.494157 36 H 5.972467 5.788610 4.296702 6.344173 6.424796 37 H 6.863822 4.692745 5.909591 5.329498 7.510078 38 H 3.744421 5.590425 5.040340 5.599562 3.221469 39 H 4.668067 7.182955 3.362987 7.318939 4.213309 40 H 4.589982 8.502925 2.156410 9.959657 5.817697 41 H 5.635155 9.353994 2.137023 9.740789 5.274019 42 H 1.077115 6.822369 4.895898 8.238486 3.143558 43 H 7.510346 1.076282 9.768395 2.937898 8.441037 44 H 3.128021 8.504410 5.727345 8.732614 1.077061 45 H 9.000552 2.719319 11.276716 2.156614 9.517944 46 H 7.565205 4.027253 8.792129 2.139464 7.353709 47 H 10.826347 5.055485 13.115517 3.397027 10.980795 48 H 9.686292 5.882191 11.069593 3.398077 9.185500 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702889 5.016052 6.812682 6.247260 7.051862 34 H 6.926200 6.456178 8.163872 7.768180 8.539978 35 H 6.178236 4.575604 7.103725 5.757289 6.927357 36 H 7.653995 6.268859 8.694863 7.498365 8.630577 37 H 6.517110 5.458919 7.590484 6.699543 7.673559 38 H 6.893230 5.304873 7.759302 6.383239 7.540508 39 H 8.694846 6.926429 9.576410 7.997099 9.269958 40 H 11.122613 10.213011 12.353200 11.537613 12.547789 41 H 11.112820 9.388756 12.037314 10.458723 11.743642 42 H 9.189166 8.637600 10.351372 9.863678 10.662765 43 H 2.908290 4.307747 4.241278 5.305488 5.281415 44 H 9.824031 8.502522 10.603591 9.386961 10.406288 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370125 3.318766 0.000000 34 H 9.909968 2.561309 1.772637 0.000000 35 H 8.162806 3.051400 4.246006 4.686546 0.000000 36 H 9.899761 2.502486 4.719848 4.512907 1.770738 37 H 8.970886 2.478189 4.894800 4.821658 1.768292 38 H 8.713363 4.021779 2.544921 3.482242 3.454397 39 H 10.416458 4.278497 4.487972 4.651810 3.448743 40 H 13.901053 4.516155 6.118425 4.701617 6.456065 41 H 12.881614 5.766060 6.551630 6.204166 5.486910 42 H 11.964015 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154683 4.596263 5.166213 5.904581 44 H 11.432353 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834523 5.859002 6.894123 6.664563 46 H 4.584599 5.546141 4.578360 5.999168 3.685742 47 H 2.667719 8.937571 7.673785 8.976748 8.131231 48 H 2.667346 8.015248 6.766802 8.330687 5.952924 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061704 4.609043 2.381089 0.000000 40 H 4.977731 6.181758 5.966490 4.938706 0.000000 41 H 4.436611 6.201638 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337553 4.233849 43 H 6.830304 5.665771 6.565510 8.234414 9.341154 44 H 7.102118 8.264602 3.738352 4.569105 6.585325 45 H 7.989533 6.769629 7.381976 9.192506 11.158740 46 H 5.410886 4.803191 4.449714 5.924749 9.460686 47 H 9.690123 8.521473 8.767004 10.624906 13.251732 48 H 7.718275 7.075742 6.508727 7.981321 11.877484 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392872 7.468865 0.000000 44 H 5.468300 4.156283 9.291931 0.000000 45 H 11.550391 9.158390 2.244359 10.207869 0.000000 46 H 8.378427 8.120494 4.776498 7.796906 4.282069 47 H 13.082082 11.137513 4.688859 11.499865 2.448300 48 H 10.402222 10.322496 6.323702 9.440380 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900743 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066799665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668637637 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2883 1146. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000657 -0.000003250 -0.000002014 2 9 0.000000401 -0.000003336 -0.000000833 3 9 0.000000110 0.000000008 -0.000000527 4 8 -0.000000228 0.000001381 0.000000631 5 7 -0.000000569 -0.000001709 0.000002987 6 7 0.000000301 0.000000130 -0.000001390 7 7 -0.000000820 -0.000000183 0.000003935 8 7 -0.000000960 -0.000002200 0.000005127 9 7 -0.000000467 0.000004808 0.000000399 10 6 0.000000010 -0.000000286 0.000000027 11 6 0.000000441 -0.000000631 -0.000001860 12 6 -0.000000160 -0.000001826 0.000001341 13 6 0.000000039 -0.000000217 -0.000000123 14 6 0.000000601 0.000001021 -0.000003092 15 6 0.000000453 -0.000001039 -0.000001728 16 6 0.000000238 -0.000001732 -0.000000539 17 6 -0.000000125 0.000001401 0.000000150 18 6 0.000000334 -0.000000644 -0.000001360 19 6 0.000000267 -0.000001703 -0.000000691 20 6 -0.000000105 0.000001503 0.000000019 21 6 -0.000000599 -0.000002889 0.000003643 22 6 0.000000532 -0.000002492 -0.000001652 23 6 0.000000093 -0.000000060 -0.000000389 24 6 0.000000198 0.000000500 -0.000000978 25 6 -0.000001077 -0.000000554 0.000005161 26 6 0.000000183 -0.000000216 -0.000001024 27 6 -0.000000057 0.000002329 -0.000000551 28 6 0.000000062 0.000000871 -0.000000559 29 6 -0.000000289 0.000003454 -0.000000290 30 6 -0.000000195 0.000002729 -0.000000262 31 6 -0.000000020 0.000003962 -0.000000040 32 1 0.000000634 -0.000001812 -0.000002375 33 1 -0.000000247 -0.000001630 0.000001648 34 1 0.000000042 -0.000003160 0.000000786 35 1 0.000000411 0.000002197 -0.000002584 36 1 0.000000602 0.000001333 -0.000003184 37 1 0.000000910 0.000000724 -0.000004422 38 1 -0.000000509 0.000001431 0.000001901 39 1 -0.000000277 0.000002601 0.000000469 40 1 0.000000415 -0.000002919 -0.000001012 41 1 -0.000000237 0.000002761 0.000000240 42 1 -0.000000382 -0.000004193 0.000003066 43 1 0.000000591 -0.000003414 -0.000001693 44 1 -0.000001380 0.000000441 0.000006206 45 1 0.000000408 -0.000001615 -0.000001366 46 1 -0.000000065 0.000002879 -0.000000544 47 1 0.000000166 0.000000355 -0.000000717 48 1 -0.000000332 0.000004889 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000023 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -1.68D-11 DEPred=-5.51D-12 R= 3.05D+00 Trust test= 3.05D+00 RLast= 2.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-6.61149776D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00000 0.00000 -1.29073 D65 -2.27492 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87270 0.00000 0.00000 0.00000 0.00000 0.87271 D67 -0.18638 0.00000 0.00000 0.00001 0.00001 -0.18637 D68 2.96124 0.00000 0.00000 0.00000 0.00000 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13577 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 -0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07002 0.00000 0.00000 0.00003 0.00003 -3.06999 D90 0.07127 0.00000 0.00000 0.00003 0.00003 0.07130 D91 0.07357 0.00000 0.00000 0.00003 0.00003 0.07360 D92 -3.06832 0.00000 0.00000 0.00003 0.00003 -3.06829 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.880785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564432 2.599786 2 9 0 -3.557545 -0.955182 1.729973 3 9 0 -6.923252 -0.957188 -1.512643 4 8 0 -0.782793 0.323005 -1.210287 5 7 0 -2.190472 1.985945 0.815526 6 7 0 1.565187 -1.041341 0.233715 7 7 0 -1.982635 2.729245 -0.292338 8 7 0 -3.806288 3.454642 0.810976 9 7 0 8.666992 0.761058 -1.745557 10 6 0 -1.503976 -0.181573 -0.113330 11 6 0 -0.863020 -1.542984 0.272760 12 6 0 -1.380916 0.814009 1.059671 13 6 0 -2.968596 -0.394087 -0.487066 14 6 0 -0.774504 -2.470724 -0.935623 15 6 0 0.493436 -1.360965 0.887055 16 6 0 -3.929607 -0.773099 0.443010 17 6 0 -3.407205 -0.213357 -1.795957 18 6 0 2.658349 -0.932584 1.061966 19 6 0 -5.260547 -0.969032 0.133876 20 6 0 -4.733947 -0.399463 -2.159454 21 6 0 -3.286271 2.421635 1.449529 22 6 0 2.399024 -1.179763 2.382819 23 6 0 -5.637142 -0.774507 -1.182858 24 6 0 3.955749 -0.572924 0.480574 25 6 0 -2.976677 3.597025 -0.247171 26 6 0 5.120971 -0.528768 1.253742 27 6 0 4.036966 -0.265389 -0.881501 28 6 0 6.333030 -0.185347 0.687620 29 6 0 5.244327 0.078653 -1.459319 30 6 0 6.401067 0.120855 -0.675770 31 6 0 7.651079 0.474210 -1.265736 32 1 0 -1.516355 -1.984667 1.025808 33 1 0 -0.338585 1.115788 1.145172 34 1 0 -1.705199 0.377050 1.998914 35 1 0 -0.101486 -2.047700 -1.677007 36 1 0 -1.756171 -2.607097 -1.386142 37 1 0 -0.393836 -3.444396 -0.632675 38 1 0 -1.026778 1.259128 -1.300737 39 1 0 -2.679449 0.074503 -2.539659 40 1 0 -5.971760 -1.258701 0.891676 41 1 0 -5.066916 -0.258386 -3.176680 42 1 0 -3.653709 1.968000 2.354725 43 1 0 3.073736 -1.158486 3.221087 44 1 0 -3.098681 4.356351 -1.001226 45 1 0 5.086057 -0.768947 2.306761 46 1 0 3.137205 -0.299619 -1.477128 47 1 0 7.227858 -0.154900 1.291964 48 1 0 5.298171 0.315322 -2.512059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433325 0.000000 3 F 8.724056 4.673601 0.000000 4 O 4.518679 4.240063 6.279773 0.000000 5 N 4.941235 3.369767 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666628 3.075645 4.858801 7 N 5.852297 4.488328 6.283998 2.841170 1.350205 8 N 7.008619 4.511428 5.880384 4.799394 2.183564 9 N 9.328493 12.824355 15.686374 9.475065 11.222479 10 C 3.786672 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543407 2.883931 6.361716 2.398239 1.445137 13 C 4.970098 2.361557 4.124099 2.411432 2.822548 14 C 3.954059 4.140964 6.358525 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977139 4.290720 16 C 5.210167 1.351983 3.580555 3.719849 3.282634 17 C 6.197013 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251726 9.921506 4.310579 5.664769 19 C 6.520917 2.334081 2.340032 4.850404 4.315310 20 C 7.351539 4.101266 2.349995 4.127286 4.583660 21 C 5.785911 3.399284 5.780877 4.212632 1.338865 22 C 1.710317 5.996445 10.105889 5.029183 5.791510 23 C 7.462302 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626054 11.066763 5.110331 6.666036 25 C 6.972046 4.996909 6.157737 4.057084 2.083992 26 C 4.692398 8.702026 12.365264 6.453789 7.744225 27 C 4.963130 8.060534 11.000150 4.866661 6.835890 28 C 6.063434 9.975100 13.459789 7.382101 8.796645 29 C 6.277311 9.418776 12.211707 6.037210 8.005556 30 C 6.748423 10.301427 13.394028 7.206554 8.917234 31 C 8.171207 11.689768 14.646535 8.435409 10.172174 32 H 2.788453 2.392100 6.060857 3.295996 4.032916 33 H 3.236874 3.872029 7.397232 2.524681 2.072517 34 H 3.184692 2.297467 6.429565 3.339570 2.055345 35 H 4.386793 4.974480 6.910335 2.510428 5.181398 36 H 4.820704 3.960295 5.425581 3.092554 5.111947 37 H 3.909465 4.667691 7.042288 3.831218 5.900321 38 H 5.131456 4.526936 6.302806 0.971615 2.522106 39 H 6.390507 4.478958 4.486537 2.329439 3.892298 40 H 6.938945 2.573578 2.603267 5.817682 4.983139 41 H 8.298889 5.180633 2.589078 4.749570 5.408203 42 H 5.648169 2.990745 5.848348 4.863895 2.123798 43 H 2.442510 6.799899 11.062933 6.058441 6.586809 44 H 7.925276 5.990191 6.566779 4.655634 3.121579 45 H 4.421379 8.664827 12.603444 6.928593 7.922190 46 H 4.892387 7.452176 10.081987 3.978096 6.234116 47 H 6.760359 10.823918 14.448647 8.405961 9.670323 48 H 7.097904 9.901147 12.328069 6.218745 8.363228 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028502 2.251491 0.000000 9 N 7.589585 10.927039 13.014376 0.000000 10 C 3.206151 2.955338 4.401936 10.344144 0.000000 11 C 2.479790 4.452507 5.824840 10.010162 1.553489 12 C 3.578275 2.420356 3.594054 10.432285 1.543457 13 C 4.636125 3.281043 4.147211 11.760318 1.526419 14 C 2.980711 5.377088 6.881299 10.012106 2.539391 15 C 1.295247 4.924603 6.456274 8.845375 2.526140 16 C 5.505317 4.074046 4.245516 12.877025 2.557949 17 C 5.434133 3.598496 4.517697 12.113557 2.540576 18 C 1.375802 6.064805 7.816794 6.845028 4.389793 19 C 6.826847 4.960204 4.705553 14.159867 3.846171 20 C 6.768925 4.565594 4.953598 13.457462 3.829727 21 C 6.083342 2.197314 1.321087 12.483853 3.520766 22 C 2.309349 6.452576 7.902803 7.752271 4.739256 23 C 7.345163 5.140499 5.021266 14.397321 4.310281 24 C 2.448498 6.838576 8.750981 5.378753 5.505858 25 C 6.509549 1.320303 1.352110 12.077372 4.057656 26 C 3.734540 7.966570 9.785681 4.820136 6.773430 27 C 2.820550 6.749115 8.844193 4.820512 5.594564 28 C 4.865294 8.865972 10.773603 3.501916 7.877830 29 C 4.202003 7.785658 9.922962 3.501749 6.886145 30 C 5.056045 8.788468 10.840417 2.586257 7.930794 31 C 6.448514 9.941888 12.019441 1.159565 9.250574 32 H 3.318610 4.916899 5.905593 10.905046 2.132823 33 H 3.017997 2.715249 4.196056 9.464807 2.150606 34 H 3.977837 3.295395 3.911182 11.034078 2.194111 35 H 2.727896 5.317447 7.084588 9.207607 2.809714 36 H 4.013346 5.451995 6.765722 10.959744 2.750785 37 H 3.219172 6.383882 7.831071 10.051018 3.485418 38 H 3.790117 2.022814 4.123747 9.716745 1.926986 39 H 5.191690 3.547346 4.890999 11.394897 2.708207 40 H 7.568734 5.763569 5.187619 15.010913 4.704396 41 H 7.498573 5.172829 5.592599 13.845851 4.699421 42 H 6.386837 3.221634 2.148615 13.041039 3.915777 43 H 3.348707 7.281861 8.626952 7.722482 5.747011 44 H 7.239601 2.096558 2.144263 12.325227 4.891237 45 H 4.094905 8.304160 9.957403 5.620080 7.044884 46 H 2.438929 6.065518 8.218393 5.636988 4.838847 47 H 5.828508 9.780669 11.619489 3.483766 8.844234 48 H 4.828559 7.985257 10.187692 3.483556 7.229800 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876369 3.848211 2.482215 0.000000 16 C 3.166333 3.065129 1.390048 3.838910 4.483979 17 C 3.538414 3.649101 1.392205 3.573093 4.871401 18 C 3.659982 4.400710 5.861057 4.259192 2.213810 19 C 4.436999 4.368968 2.443189 4.850102 5.816288 20 C 4.712470 4.803967 2.431742 4.633041 6.126273 21 C 4.793238 2.523257 3.432143 5.994422 5.376859 22 C 3.901949 4.473677 6.137171 4.769687 2.429282 23 C 5.049913 5.066339 2.783879 5.155921 6.497111 24 C 4.919831 5.544270 6.993917 5.289854 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157095 26 C 6.148098 6.641931 8.275848 6.581880 4.716047 27 C 5.193691 5.855484 7.017838 5.293078 4.109098 28 C 7.334741 7.787304 9.377831 7.640348 5.960094 29 C 6.552061 7.126002 8.283772 6.557432 5.490806 30 C 7.512325 8.003216 9.385700 7.633651 6.287950 31 C 8.884026 9.332733 10.683528 8.931520 7.696378 32 H 1.090418 2.802156 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893255 4.193747 3.015115 35 H 2.153199 4.161217 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756161 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885707 40 H 5.153940 5.039862 3.415770 5.640877 6.466006 41 H 5.587626 5.716931 3.413998 5.323680 6.974749 42 H 4.944646 2.859099 3.758272 6.230447 5.516780 43 H 4.933408 5.329763 7.130532 5.814565 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334652 6.773679 8.533665 6.910520 4.843369 46 H 4.539809 5.299899 6.186271 4.506483 3.702071 47 H 8.272113 8.666240 10.353252 8.623397 6.853538 48 H 7.012046 7.590530 8.540685 6.864735 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743585 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410761 4.182222 6.836628 4.138277 4.804072 22 C 6.631727 7.218614 1.368576 7.985686 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715243 1.466499 9.231318 9.083537 25 C 4.525750 4.135589 7.347429 5.119584 4.766208 26 C 9.090102 9.062557 2.502870 10.451022 10.430054 27 C 8.091871 7.500307 2.474429 9.379225 8.864539 28 C 10.282364 10.051921 3.768525 11.633221 11.429333 29 C 9.407731 8.663002 3.750568 10.676531 10.014226 30 C 10.429460 9.877687 4.258802 11.740384 11.245469 31 C 11.772335 11.092318 5.685474 13.067209 12.447927 32 H 2.762487 3.830824 4.305385 3.980708 4.797047 33 H 4.117811 4.453458 3.631028 5.440120 5.704011 34 H 2.948164 4.200768 4.651189 4.234478 5.202721 35 H 4.557805 3.782425 4.045015 5.573037 4.940560 36 H 3.381296 2.936640 5.318384 4.156243 3.786662 37 H 4.560109 4.568723 4.300795 5.513611 5.517176 38 H 3.949306 2.842513 4.895521 4.994758 4.151074 39 H 3.343298 1.079623 6.517515 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353267 4.695449 7.065881 4.017494 5.210528 43 H 7.544074 8.250248 2.210291 8.889716 9.512426 44 H 5.393285 4.648550 8.085356 5.858484 5.160751 45 H 9.206291 9.448623 2.733142 10.574200 10.794261 46 H 7.338320 6.552739 2.660253 8.577044 7.901301 47 H 11.206780 11.074440 4.640916 12.568383 12.452183 48 H 9.750332 8.750764 4.615147 10.960706 10.063729 21 22 23 24 25 21 C 0.000000 22 C 6.794385 0.000000 23 C 4.761447 8.801036 0.000000 24 C 7.896398 2.531834 9.738132 0.000000 25 C 2.087147 7.657200 5.202296 8.122599 0.000000 26 C 8.912066 3.017882 11.033332 1.399100 9.211233 27 C 8.141474 3.764933 9.692182 1.398722 8.031924 28 C 9.995390 4.397610 12.129750 2.417550 10.092117 29 C 9.312468 4.943824 10.918365 2.418300 9.024032 30 C 10.181109 5.202204 12.082106 2.792497 10.010471 31 C 11.436378 6.605427 13.347021 4.219188 11.123787 32 H 4.767351 4.221319 4.829449 5.677519 5.908325 33 H 3.238321 3.780982 6.088320 4.662054 3.880037 34 H 2.642336 4.406324 5.187479 5.937520 4.126717 35 H 6.316093 4.846447 5.701640 4.826104 6.494157 36 H 5.972468 5.788609 4.296701 6.344173 6.424797 37 H 6.863823 4.692742 5.909591 5.329500 7.510079 38 H 3.744421 5.590429 5.040339 5.599559 3.221470 39 H 4.668071 7.182956 3.362987 7.318936 4.213314 40 H 4.589981 8.502927 2.156410 9.959656 5.817695 41 H 5.635159 9.353994 2.137022 9.740786 5.274023 42 H 1.077115 6.822372 4.895901 8.238482 3.143558 43 H 7.510351 1.076282 9.768396 2.937898 8.441042 44 H 3.128021 8.504415 5.727346 8.732609 1.077061 45 H 9.000586 2.719321 11.276723 2.156613 9.517981 46 H 7.565156 4.027251 8.792115 2.139464 7.353651 47 H 10.826369 5.055487 13.115521 3.397027 10.980820 48 H 9.686246 5.882190 11.069579 3.398077 9.185445 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798948 6.118261 8.060073 7.492661 8.367446 33 H 5.702903 5.016024 6.812691 6.247234 7.051853 34 H 6.926210 6.456158 8.163879 7.768162 8.539972 35 H 6.178228 4.575614 7.103719 5.757298 6.927358 36 H 7.653988 6.268867 8.694858 7.498373 8.630578 37 H 6.517097 5.458938 7.590475 6.699559 7.673563 38 H 6.893240 5.304849 7.759308 6.383215 7.540499 39 H 8.694848 6.926416 9.576410 7.997085 9.269951 40 H 11.122616 10.213003 12.353202 11.537605 12.547785 41 H 11.112821 9.388746 12.037314 10.458712 11.743636 42 H 9.189179 8.637573 10.351381 9.863651 10.662755 43 H 2.908293 4.307745 4.241280 5.305487 5.281415 44 H 9.824049 8.502486 10.603603 9.386923 10.406275 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370115 3.318766 0.000000 34 H 9.909960 2.561309 1.772638 0.000000 35 H 8.162808 3.051400 4.246006 4.686545 0.000000 36 H 9.899763 2.502486 4.719849 4.512907 1.770738 37 H 8.970891 2.478190 4.894800 4.821657 1.768292 38 H 8.713353 4.021779 2.544921 3.482243 3.454397 39 H 10.416451 4.278496 4.487972 4.651811 3.448740 40 H 13.901049 4.516155 6.118425 4.701617 6.456065 41 H 12.881606 5.766059 6.551631 6.204167 5.486907 42 H 11.964003 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154683 4.596268 5.166217 5.904580 44 H 11.432336 6.842597 4.767221 5.174695 7.102938 45 H 4.570286 6.834520 5.859032 6.894145 6.664550 46 H 4.584600 5.546142 4.578313 5.999135 3.685764 47 H 2.667720 8.937569 7.673803 8.976762 8.131221 48 H 2.667347 8.015249 6.766764 8.330659 5.952939 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061702 4.609041 2.381089 0.000000 40 H 4.977732 6.181759 5.966489 4.938706 0.000000 41 H 4.436609 6.201636 4.705818 2.493313 4.286128 42 H 6.206951 6.988945 4.556936 5.337557 4.233849 43 H 6.830303 5.665767 6.565514 8.234415 9.341156 44 H 7.102120 8.264603 3.738352 4.569109 6.585323 45 H 7.989520 6.769604 7.381998 9.192512 11.158748 46 H 5.410903 4.803225 4.449670 5.924728 9.460672 47 H 9.690114 8.521457 8.767017 10.624909 13.251737 48 H 7.718288 7.075769 6.508691 7.981302 11.877471 41 42 43 44 45 41 H 0.000000 42 H 6.127837 0.000000 43 H 10.392873 7.468869 0.000000 44 H 5.468304 4.156283 9.291936 0.000000 45 H 11.550396 9.158422 2.244364 10.207909 0.000000 46 H 8.378411 8.120449 4.776495 7.796846 4.282069 47 H 13.082085 11.137533 4.688862 11.499892 2.448300 48 H 10.402206 10.322455 6.323701 9.440320 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900739 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068599462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670437435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2229 2068. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000661 -0.000003326 -0.000002012 2 9 0.000000409 -0.000003340 -0.000000806 3 9 0.000000136 0.000000009 -0.000000510 4 8 -0.000000219 0.000001358 0.000000650 5 7 -0.000000412 -0.000001801 0.000002957 6 7 0.000000344 0.000000120 -0.000001375 7 7 -0.000000816 -0.000000137 0.000003975 8 7 -0.000000944 -0.000002157 0.000004993 9 7 -0.000000355 0.000004834 0.000000348 10 6 0.000000024 -0.000000284 -0.000000006 11 6 0.000000421 -0.000000585 -0.000001828 12 6 -0.000000202 -0.000001819 0.000001308 13 6 0.000000049 -0.000000211 -0.000000141 14 6 0.000000610 0.000001007 -0.000003104 15 6 0.000000413 -0.000001013 -0.000001724 16 6 0.000000200 -0.000001749 -0.000000547 17 6 -0.000000138 0.000001403 0.000000145 18 6 0.000000340 -0.000000679 -0.000001372 19 6 0.000000285 -0.000001705 -0.000000674 20 6 -0.000000116 0.000001501 0.000000039 21 6 -0.000000647 -0.000002808 0.000003629 22 6 0.000000532 -0.000002423 -0.000001693 23 6 0.000000066 -0.000000055 -0.000000438 24 6 0.000000159 0.000000483 -0.000000968 25 6 -0.000001176 -0.000000567 0.000005254 26 6 0.000000247 -0.000000180 -0.000001059 27 6 -0.000000019 0.000002328 -0.000000582 28 6 0.000000112 0.000000927 -0.000000712 29 6 -0.000000158 0.000003446 -0.000000226 30 6 -0.000000104 0.000002739 -0.000000265 31 6 -0.000000406 0.000003864 0.000000136 32 1 0.000000642 -0.000001810 -0.000002386 33 1 -0.000000250 -0.000001626 0.000001650 34 1 0.000000043 -0.000003164 0.000000794 35 1 0.000000421 0.000002199 -0.000002591 36 1 0.000000602 0.000001337 -0.000003182 37 1 0.000000910 0.000000722 -0.000004419 38 1 -0.000000512 0.000001427 0.000001910 39 1 -0.000000280 0.000002604 0.000000475 40 1 0.000000407 -0.000002922 -0.000001014 41 1 -0.000000235 0.000002764 0.000000240 42 1 -0.000000383 -0.000004212 0.000003122 43 1 0.000000593 -0.000003399 -0.000001677 44 1 -0.000001363 0.000000405 0.000006233 45 1 0.000000404 -0.000001597 -0.000001338 46 1 -0.000000062 0.000002860 -0.000000553 47 1 0.000000110 0.000000373 -0.000000731 48 1 -0.000000342 0.000004860 0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000023 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 1.55D-11 DEPred=-3.88D-12 R=-3.98D+00 Trust test=-3.98D+00 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.07855217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27492 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18637 -0.00000 0.00000 -0.00001 -0.00001 -0.18638 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06999 -0.00000 0.00000 -0.00004 -0.00004 -3.07003 D90 0.07130 -0.00000 0.00000 -0.00004 -0.00004 0.07126 D91 0.07360 -0.00000 0.00000 -0.00004 -0.00004 0.07356 D92 -3.06829 -0.00000 0.00000 -0.00004 -0.00004 -3.06834 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 -0.00000 0.00740 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.965484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564430 2.599780 2 9 0 -3.557543 -0.955197 1.729969 3 9 0 -6.923253 -0.957184 -1.512645 4 8 0 -0.782795 0.323015 -1.210284 5 7 0 -2.190476 1.985943 0.815538 6 7 0 1.565189 -1.041342 0.233709 7 7 0 -1.982638 2.729250 -0.292320 8 7 0 -3.806297 3.454634 0.810992 9 7 0 8.667003 0.761038 -1.745556 10 6 0 -1.503977 -0.181570 -0.113329 11 6 0 -0.863019 -1.542981 0.272753 12 6 0 -1.380918 0.814007 1.059677 13 6 0 -2.968598 -0.394084 -0.487067 14 6 0 -0.774502 -2.470714 -0.935636 15 6 0 0.493436 -1.360964 0.887048 16 6 0 -3.929607 -0.773105 0.443007 17 6 0 -3.407207 -0.213344 -1.795955 18 6 0 2.658349 -0.932581 1.061961 19 6 0 -5.260547 -0.969038 0.133873 20 6 0 -4.733949 -0.399450 -2.159453 21 6 0 -3.286278 2.421625 1.449540 22 6 0 2.399022 -1.179758 2.382814 23 6 0 -5.637143 -0.774504 -1.182859 24 6 0 3.955751 -0.572924 0.480571 25 6 0 -2.976684 3.597026 -0.247152 26 6 0 5.120964 -0.528721 1.253751 27 6 0 4.036980 -0.265440 -0.881515 28 6 0 6.333025 -0.185306 0.687630 29 6 0 5.244344 0.078597 -1.459333 30 6 0 6.401073 0.120845 -0.675771 31 6 0 7.651087 0.474194 -1.265736 32 1 0 -1.516353 -1.984670 1.025798 33 1 0 -0.338588 1.115786 1.145180 34 1 0 -1.705202 0.377041 1.998917 35 1 0 -0.101483 -2.047686 -1.677018 36 1 0 -1.756169 -2.607085 -1.386156 37 1 0 -0.393833 -3.444388 -0.632694 38 1 0 -1.026781 1.259139 -1.300728 39 1 0 -2.679453 0.074523 -2.539656 40 1 0 -5.971759 -1.258715 0.891671 41 1 0 -5.066919 -0.258366 -3.176677 42 1 0 -3.653717 1.967984 2.354733 43 1 0 3.073734 -1.158483 3.221083 44 1 0 -3.098688 4.356356 -1.001203 45 1 0 5.086041 -0.768856 2.306780 46 1 0 3.137227 -0.299705 -1.477152 47 1 0 7.227844 -0.154822 1.291984 48 1 0 5.298197 0.315226 -2.512080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518675 4.240064 6.279773 0.000000 5 N 4.941227 3.369772 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666630 3.075649 4.858806 7 N 5.852288 4.488333 6.284001 2.841170 1.350205 8 N 7.008612 4.511431 5.880378 4.799391 2.183564 9 N 9.328493 12.824362 15.686383 9.475076 11.222497 10 C 3.786668 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344859 2.384906 3.809208 12 C 3.543399 2.883933 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411433 2.822549 14 C 3.954062 4.140961 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210163 1.351983 3.580555 3.719849 3.282637 17 C 6.197011 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251725 9.921507 4.310580 5.664770 19 C 6.520914 2.334081 2.340032 4.850404 4.315312 20 C 7.351537 4.101266 2.349995 4.127287 4.583659 21 C 5.785904 3.399287 5.780872 4.212630 1.338865 22 C 1.710317 5.996441 10.105887 5.029179 5.791503 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626056 11.066766 5.110335 6.666042 25 C 6.972038 4.996913 6.157736 4.057082 2.083992 26 C 4.692397 8.702020 12.365261 6.453781 7.744205 27 C 4.963131 8.060546 11.000161 4.866683 6.835929 28 C 6.063433 9.975096 13.459789 7.382098 8.796633 29 C 6.277312 9.418789 12.211720 6.037232 8.005595 30 C 6.748423 10.301432 13.394035 7.206562 8.917248 31 C 8.171207 11.689774 14.646542 8.435420 10.172190 32 H 2.788453 2.392098 6.060857 3.295995 4.032917 33 H 3.236865 3.872030 7.397232 2.524681 2.072516 34 H 3.184685 2.297469 6.429564 3.339570 2.055345 35 H 4.386794 4.974479 6.910337 2.510429 5.181398 36 H 4.820707 3.960293 5.425581 3.092552 5.111946 37 H 3.909471 4.667687 7.042288 3.831218 5.900321 38 H 5.131449 4.526938 6.302808 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892295 40 H 6.938942 2.573578 2.603267 5.817683 4.983142 41 H 8.298888 5.180634 2.589078 4.749571 5.408201 42 H 5.648164 2.990747 5.848341 4.863894 2.123798 43 H 2.442509 6.799896 11.062931 6.058438 6.586802 44 H 7.925267 5.990195 6.566779 4.655632 3.121579 45 H 4.421378 8.664813 12.603436 6.928576 7.922147 46 H 4.892390 7.452197 10.082004 3.978137 6.234183 47 H 6.760357 10.823909 14.448643 8.405951 9.670296 48 H 7.097905 9.901166 12.328087 6.218778 8.363286 6 7 8 9 10 6 N 0.000000 7 N 5.203955 0.000000 8 N 7.028507 2.251491 0.000000 9 N 7.589586 10.927058 13.014400 0.000000 10 C 3.206154 2.955339 4.401934 10.344153 0.000000 11 C 2.479790 4.452507 5.824839 10.010164 1.553489 12 C 3.578280 2.420356 3.594054 10.432299 1.543457 13 C 4.636128 3.281045 4.147207 11.760327 1.526419 14 C 2.980709 5.377088 6.881297 10.012103 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526141 16 C 5.505319 4.074051 4.245515 12.877033 2.557949 17 C 5.434137 3.598496 4.517688 12.113567 2.540576 18 C 1.375802 6.064805 7.816796 6.845028 4.389794 19 C 6.826849 4.960208 4.705551 14.159875 3.846171 20 C 6.768928 4.565595 4.953589 13.457472 3.829727 21 C 6.083348 2.197314 1.321087 12.483874 3.520765 22 C 2.309349 6.452569 7.902798 7.752271 4.739253 23 C 7.345165 5.140502 5.021259 14.397330 4.310282 24 C 2.448499 6.838581 8.750989 5.378753 5.505862 25 C 6.509553 1.320303 1.352110 12.077395 4.057654 26 C 3.734542 7.966547 9.785660 4.820136 6.773423 27 C 2.820550 6.749158 8.844237 4.820511 5.594583 28 C 4.865296 8.865957 10.773590 3.501916 7.877827 29 C 4.202003 7.785702 9.923009 3.501749 6.886163 30 C 5.056047 8.788483 10.840435 2.586257 7.930802 31 C 6.448515 9.941905 12.019463 1.159565 9.250582 32 H 3.318610 4.916900 5.905592 10.905047 2.132824 33 H 3.018004 2.715248 4.196057 9.464823 2.150606 34 H 3.977842 3.295395 3.911182 11.034091 2.194111 35 H 2.727893 5.317448 7.084586 9.207604 2.809715 36 H 4.013344 5.451995 6.765717 10.959741 2.750784 37 H 3.219169 6.383883 7.831069 10.051011 3.485418 38 H 3.790120 2.022814 4.123745 9.716759 1.926986 39 H 5.191694 3.547344 4.890989 11.394909 2.708208 40 H 7.568735 5.763574 5.187619 15.010920 4.704396 41 H 7.498576 5.172828 5.592588 13.845862 4.699421 42 H 6.386843 3.221634 2.148615 13.041059 3.915775 43 H 3.348707 7.281852 8.626947 7.722482 5.747008 44 H 7.239605 2.096557 2.144263 12.325252 4.891236 45 H 4.094908 8.304113 9.957356 5.620079 7.044868 46 H 2.438929 6.065593 8.218466 5.636988 4.838879 47 H 5.828510 9.780638 11.619458 3.483766 8.844226 48 H 4.828559 7.985324 10.187762 3.483556 7.229826 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871402 18 C 3.659983 4.400711 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712472 4.803966 2.431742 4.633043 6.126274 21 C 4.793237 2.523257 3.432140 5.994420 5.376860 22 C 3.901949 4.473672 6.137169 4.769689 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919832 5.544275 6.993920 5.289854 3.574053 25 C 5.581895 3.464025 3.998322 6.491616 6.157094 26 C 6.148100 6.641916 8.275843 6.581890 4.716048 27 C 5.193692 5.855515 7.017853 5.293064 4.109099 28 C 7.334743 7.787295 9.377829 7.640355 5.960095 29 C 6.552062 7.126032 8.283787 6.557419 5.490807 30 C 7.512326 8.003227 9.385707 7.633648 6.287951 31 C 8.884028 9.332746 10.683536 8.931518 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517205 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736624 39 H 3.718252 3.897208 2.125164 3.560891 4.885709 40 H 5.153940 5.039863 3.415770 5.640876 6.466006 41 H 5.587628 5.716930 3.413998 5.323682 6.974750 42 H 4.944645 2.859099 3.758268 6.230446 5.516781 43 H 4.933408 5.329757 7.130529 5.814567 3.485205 44 H 6.436098 4.443669 4.779951 7.212144 7.011176 45 H 6.334654 6.773646 8.533653 6.910539 4.843371 46 H 4.539810 5.299952 6.186297 4.506456 3.702073 47 H 8.272115 8.666221 10.353246 8.623410 6.853539 48 H 7.012047 7.590574 8.540708 6.864715 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410760 4.182215 6.836631 4.138275 4.804065 22 C 6.631724 7.218613 1.368576 7.985684 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715247 1.466499 9.231320 9.083541 25 C 4.525752 4.135584 7.347429 5.119585 4.766203 26 C 9.090097 9.062553 2.502870 10.451018 10.430052 27 C 8.091885 7.500323 2.474429 9.379237 8.864552 28 C 10.282362 10.051921 3.768525 11.633219 11.429333 29 C 9.407745 8.663018 3.750569 10.676543 10.014241 30 C 10.429466 9.877695 4.258803 11.740390 11.245477 31 C 11.772342 11.092327 5.685474 13.067216 12.447936 32 H 2.762487 3.830825 4.305385 3.980707 4.797049 33 H 4.117811 4.453457 3.631029 5.440121 5.704010 34 H 2.948164 4.200766 4.651191 4.234478 5.202720 35 H 4.557806 3.782429 4.045014 5.573037 4.940564 36 H 3.381295 2.936641 5.318384 4.156243 3.786663 37 H 4.560107 4.568725 4.300796 5.513609 5.517177 38 H 3.949307 2.842514 4.895520 4.994760 4.151075 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353264 4.695442 7.065884 4.017490 5.210520 43 H 7.544071 8.250246 2.210291 8.889713 9.512424 44 H 5.393287 4.648545 8.085356 5.858486 5.160747 45 H 9.206279 9.448613 2.733142 10.574189 10.794253 46 H 7.338342 6.552764 2.660253 8.577064 7.901323 47 H 11.206773 11.074435 4.640916 12.568376 12.452179 48 H 9.750352 8.750788 4.615148 10.960724 10.063750 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761442 8.801035 0.000000 24 C 7.896406 2.531834 9.738135 0.000000 25 C 2.087146 7.657193 5.202294 8.122606 0.000000 26 C 8.912048 3.017880 11.033329 1.399100 9.211210 27 C 8.141514 3.764934 9.692194 1.398722 8.031970 28 C 9.995378 4.397608 12.129749 2.417550 10.092102 29 C 9.312510 4.943824 10.918378 2.418300 9.024080 30 C 10.181126 5.202204 12.082112 2.792497 10.010488 31 C 11.436397 6.605427 13.347029 4.219188 11.123808 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780975 6.088320 4.662060 3.880037 34 H 2.642337 4.406320 5.187478 5.937525 4.126717 35 H 6.316093 4.846448 5.701642 4.826103 6.494156 36 H 5.972465 5.788611 4.296702 6.344172 6.424794 37 H 6.863821 4.692747 5.909590 5.329498 7.510077 38 H 3.744419 5.590423 5.040341 5.599563 3.221468 39 H 4.668063 7.182955 3.362987 7.318941 4.213306 40 H 4.589981 8.502924 2.156410 9.959658 5.817698 41 H 5.635150 9.353993 2.137023 9.740790 5.274016 42 H 1.077115 6.822369 4.895894 8.238489 3.143558 43 H 7.510346 1.076282 9.768394 2.937898 8.441035 44 H 3.128021 8.504407 5.727345 8.732615 1.077061 45 H 9.000542 2.719318 11.276714 2.156614 9.517932 46 H 7.565222 4.027254 8.792134 2.139464 7.353728 47 H 10.826342 5.055485 13.115516 3.397027 10.980787 48 H 9.686308 5.882192 11.069598 3.398077 9.185519 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702885 5.016062 6.812680 6.247269 7.051865 34 H 6.926197 6.456185 8.163871 7.768188 8.539982 35 H 6.178237 4.575599 7.103726 5.757285 6.927356 36 H 7.653997 6.268855 8.694864 7.498361 8.630576 37 H 6.517114 5.458913 7.590487 6.699537 7.673558 38 H 6.893226 5.304880 7.759299 6.383247 7.540510 39 H 8.694845 6.926433 9.576411 7.997104 9.269960 40 H 11.122612 10.213014 12.353200 11.537616 12.547790 41 H 11.112819 9.388760 12.037314 10.458727 11.743644 42 H 9.189163 8.637610 10.351372 9.863689 10.662771 43 H 2.908289 4.307747 4.241278 5.305488 5.281415 44 H 9.824025 8.502534 10.603586 9.386974 10.406292 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370130 3.318766 0.000000 34 H 9.909972 2.561310 1.772637 0.000000 35 H 8.162805 3.051400 4.246006 4.686546 0.000000 36 H 9.899760 2.502486 4.719848 4.512907 1.770738 37 H 8.970885 2.478189 4.894800 4.821658 1.768292 38 H 8.713366 4.021779 2.544921 3.482242 3.454397 39 H 10.416461 4.278498 4.487972 4.651810 3.448745 40 H 13.901055 4.516154 6.118426 4.701617 6.456065 41 H 12.881616 5.766060 6.551630 6.204166 5.486912 42 H 11.964021 4.685923 3.630336 2.540554 6.708128 43 H 6.614329 5.154683 4.596261 5.166212 5.904581 44 H 11.432358 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834524 5.858992 6.894116 6.664567 46 H 4.584599 5.546140 4.578376 5.999180 3.685734 47 H 2.667719 8.937571 7.673780 8.976744 8.131233 48 H 2.667347 8.015248 6.766815 8.330697 5.952918 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792709 0.000000 39 H 3.061705 4.609045 2.381089 0.000000 40 H 4.977731 6.181756 5.966491 4.938706 0.000000 41 H 4.436611 6.201639 4.705818 2.493313 4.286128 42 H 6.206948 6.988943 4.556934 5.337549 4.233846 43 H 6.830305 5.665773 6.565507 8.234414 9.341153 44 H 7.102117 8.264601 3.738351 4.569102 6.585327 45 H 7.989537 6.769638 7.381969 9.192503 11.158738 46 H 5.410879 4.803179 4.449728 5.924755 9.460690 47 H 9.690125 8.521479 8.766999 10.624905 13.251730 48 H 7.718270 7.075733 6.508739 7.981328 11.877488 41 42 43 44 45 41 H 0.000000 42 H 6.127828 0.000000 43 H 10.392872 7.468865 0.000000 44 H 5.468298 4.156283 9.291928 0.000000 45 H 11.550390 9.158382 2.244357 10.207856 0.000000 46 H 8.378432 8.120509 4.776499 7.796926 4.282069 47 H 13.082082 11.137509 4.688858 11.499856 2.448300 48 H 10.402227 10.322511 6.323703 9.440400 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066110380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667948339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000712 -0.000003138 -0.000002111 2 9 0.000000394 -0.000003337 -0.000000849 3 9 0.000000068 0.000000005 -0.000000548 4 8 -0.000000271 0.000001446 0.000000603 5 7 -0.000000636 -0.000001521 0.000002800 6 7 0.000000176 0.000000165 -0.000001513 7 7 -0.000001001 -0.000000357 0.000004123 8 7 -0.000001121 -0.000002060 0.000005164 9 7 -0.000000429 0.000004826 0.000000383 10 6 -0.000000021 -0.000000294 0.000000097 11 6 0.000000487 -0.000000633 -0.000001839 12 6 -0.000000183 -0.000001719 0.000001399 13 6 0.000000016 -0.000000241 -0.000000138 14 6 0.000000586 0.000001017 -0.000003068 15 6 0.000000370 -0.000001135 -0.000001658 16 6 0.000000320 -0.000001700 -0.000000587 17 6 -0.000000080 0.000001396 0.000000219 18 6 0.000000419 -0.000000632 -0.000001148 19 6 0.000000233 -0.000001706 -0.000000702 20 6 -0.000000091 0.000001506 -0.000000006 21 6 -0.000000343 -0.000003208 0.000003731 22 6 0.000000480 -0.000002583 -0.000001604 23 6 0.000000127 -0.000000065 -0.000000333 24 6 0.000000194 0.000000513 -0.000001030 25 6 -0.000000806 -0.000000561 0.000005006 26 6 0.000000307 -0.000000202 -0.000001010 27 6 -0.000000013 0.000002362 -0.000000625 28 6 0.000000070 0.000000900 -0.000000722 29 6 -0.000000144 0.000003474 -0.000000217 30 6 -0.000000110 0.000002751 -0.000000271 31 6 -0.000000279 0.000003880 0.000000074 32 1 0.000000650 -0.000001809 -0.000002383 33 1 -0.000000274 -0.000001652 0.000001649 34 1 0.000000054 -0.000003160 0.000000762 35 1 0.000000413 0.000002202 -0.000002599 36 1 0.000000600 0.000001328 -0.000003193 37 1 0.000000915 0.000000718 -0.000004430 38 1 -0.000000485 0.000001410 0.000001880 39 1 -0.000000280 0.000002600 0.000000465 40 1 0.000000424 -0.000002917 -0.000001008 41 1 -0.000000245 0.000002760 0.000000236 42 1 -0.000000428 -0.000004180 0.000003067 43 1 0.000000588 -0.000003420 -0.000001721 44 1 -0.000001419 0.000000494 0.000006183 45 1 0.000000388 -0.000001630 -0.000001346 46 1 -0.000000106 0.000002879 -0.000000556 47 1 0.000000125 0.000000345 -0.000000726 48 1 -0.000000353 0.000004882 0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006183 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000043 Search for a local minimum. Step number 218 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= 3.23D-11 DEPred=-6.97D-12 R=-4.64D+00 Trust test=-4.64D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.53388628D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23646 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27492 0.00000 0.00000 0.00001 0.00001 -2.27491 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18638 0.00000 0.00000 0.00001 0.00001 -0.18637 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07003 0.00000 0.00000 0.00005 0.00005 -3.06998 D90 0.07126 0.00000 0.00000 0.00005 0.00005 0.07132 D91 0.07356 0.00000 0.00000 0.00006 0.00006 0.07361 D92 -3.06834 0.00000 0.00000 0.00006 0.00006 -3.06828 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13389 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000250 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.337078D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746711 -1.564435 2.599789 2 9 0 -3.557545 -0.955177 1.729974 3 9 0 -6.923252 -0.957188 -1.512643 4 8 0 -0.782792 0.323000 -1.210289 5 7 0 -2.190469 1.985946 0.815521 6 7 0 1.565186 -1.041342 0.233718 7 7 0 -1.982633 2.729242 -0.292345 8 7 0 -3.806281 3.454647 0.810971 9 7 0 8.666987 0.761069 -1.745558 10 6 0 -1.503975 -0.181575 -0.113330 11 6 0 -0.863021 -1.542985 0.272763 12 6 0 -1.380914 0.814010 1.059669 13 6 0 -2.968596 -0.394089 -0.487066 14 6 0 -0.774506 -2.470728 -0.935618 15 6 0 0.493435 -1.360966 0.887058 16 6 0 -3.929607 -0.773097 0.443011 17 6 0 -3.407203 -0.213362 -1.795958 18 6 0 2.658348 -0.932586 1.061968 19 6 0 -5.260548 -0.969030 0.133877 20 6 0 -4.733946 -0.399468 -2.159454 21 6 0 -3.286266 2.421640 1.449525 22 6 0 2.399024 -1.179767 2.382821 23 6 0 -5.637142 -0.774508 -1.182857 24 6 0 3.955748 -0.572924 0.480576 25 6 0 -2.976672 3.597025 -0.247179 26 6 0 5.120974 -0.528784 1.253739 27 6 0 4.036960 -0.265371 -0.881496 28 6 0 6.333032 -0.185361 0.687617 29 6 0 5.244320 0.078675 -1.459315 30 6 0 6.401063 0.120860 -0.675770 31 6 0 7.651074 0.474218 -1.265736 32 1 0 -1.516356 -1.984666 1.025812 33 1 0 -0.338583 1.115788 1.145169 34 1 0 -1.705198 0.377053 1.998913 35 1 0 -0.101487 -2.047706 -1.677004 36 1 0 -1.756173 -2.607102 -1.386136 37 1 0 -0.393837 -3.444399 -0.632668 38 1 0 -1.026777 1.259123 -1.300741 39 1 0 -2.679447 0.074494 -2.539661 40 1 0 -5.971761 -1.258696 0.891678 41 1 0 -5.066914 -0.258394 -3.176681 42 1 0 -3.653703 1.968008 2.354723 43 1 0 3.073736 -1.158490 3.221089 44 1 0 -3.098676 4.356350 -1.001235 45 1 0 5.086063 -0.768979 2.306755 46 1 0 3.137196 -0.299588 -1.477119 47 1 0 7.227862 -0.154927 1.291957 48 1 0 5.298161 0.315359 -2.512051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433327 0.000000 3 F 8.724057 4.673601 0.000000 4 O 4.518682 4.240063 6.279772 0.000000 5 N 4.941239 3.369766 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666627 3.075644 4.858798 7 N 5.852301 4.488326 6.283997 2.841169 1.350205 8 N 7.008623 4.511428 5.880389 4.799395 2.183564 9 N 9.328493 12.824352 15.686370 9.475059 11.222469 10 C 3.786674 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119206 6.344859 2.384907 3.809207 12 C 3.543411 2.883930 6.361716 2.398239 1.445137 13 C 4.970099 2.361557 4.124099 2.411432 2.822549 14 C 3.954057 4.140964 6.358525 2.807210 4.993334 15 C 1.743271 4.157597 7.805693 2.977140 4.290720 16 C 5.210168 1.351983 3.580556 3.719848 3.282634 17 C 6.197014 3.606256 3.605016 2.741938 3.624530 18 C 2.533473 6.251726 9.921506 4.310579 5.664768 19 C 6.520919 2.334081 2.340032 4.850404 4.315310 20 C 7.351540 4.101266 2.349995 4.127286 4.583661 21 C 5.785914 3.399285 5.780881 4.212633 1.338865 22 C 1.710317 5.996446 10.105889 5.029185 5.791512 23 C 7.462303 3.583567 1.340227 4.976945 4.846976 24 C 3.971408 7.626053 11.066762 5.110329 6.666033 25 C 6.972050 4.996908 6.157739 4.057084 2.083992 26 C 4.692398 8.702029 12.365264 6.453791 7.744230 27 C 4.963129 8.060528 11.000145 4.866652 6.835874 28 C 6.063434 9.975101 13.459789 7.382102 8.796647 29 C 6.277310 9.418771 12.211702 6.037201 8.005539 30 C 6.748423 10.301424 13.394025 7.206549 8.917226 31 C 8.171207 11.689765 14.646531 8.435404 10.172165 32 H 2.788452 2.392101 6.060857 3.295996 4.032916 33 H 3.236878 3.872029 7.397232 2.524681 2.072517 34 H 3.184695 2.297467 6.429565 3.339570 2.055344 35 H 4.386792 4.974480 6.910334 2.510428 5.181397 36 H 4.820703 3.960296 5.425581 3.092554 5.111947 37 H 3.909462 4.667692 7.042288 3.831218 5.900321 38 H 5.131459 4.526935 6.302805 0.971615 2.522106 39 H 6.390508 4.478957 4.486537 2.329438 3.892299 40 H 6.938947 2.573578 2.603267 5.817682 4.983138 41 H 8.298890 5.180633 2.589078 4.749570 5.408204 42 H 5.648173 2.990747 5.848354 4.863896 2.123798 43 H 2.442510 6.799901 11.062934 6.058443 6.586812 44 H 7.925280 5.990190 6.566781 4.655634 3.121579 45 H 4.421380 8.664832 12.603447 6.928599 7.922204 46 H 4.892386 7.452168 10.081980 3.978080 6.234090 47 H 6.760360 10.823921 14.448648 8.405964 9.670331 48 H 7.097903 9.901139 12.328062 6.218732 8.363204 6 7 8 9 10 6 N 0.000000 7 N 5.203947 0.000000 8 N 7.028499 2.251491 0.000000 9 N 7.589584 10.927028 13.014362 0.000000 10 C 3.206149 2.955337 4.401938 10.344139 0.000000 11 C 2.479790 4.452506 5.824841 10.010161 1.553489 12 C 3.578272 2.420356 3.594054 10.432277 1.543457 13 C 4.636124 3.281042 4.147214 11.760314 1.526419 14 C 2.980713 5.377087 6.881301 10.012107 2.539391 15 C 1.295247 4.924602 6.456274 8.845375 2.526140 16 C 5.505316 4.074045 4.245518 12.877021 2.557949 17 C 5.434132 3.598496 4.517701 12.113551 2.540576 18 C 1.375802 6.064804 7.816792 6.845028 4.389792 19 C 6.826847 4.960202 4.705557 14.159863 3.846171 20 C 6.768924 4.565594 4.953603 13.457457 3.829727 21 C 6.083339 2.197314 1.321087 12.483841 3.520767 22 C 2.309349 6.452579 7.902804 7.752271 4.739257 23 C 7.345162 5.140498 5.021270 14.397317 4.310281 24 C 2.448498 6.838573 8.750976 5.378752 5.505856 25 C 6.509546 1.320303 1.352111 12.077358 4.057656 26 C 3.734540 7.966577 9.785686 4.820136 6.773432 27 C 2.820550 6.749097 8.844174 4.820511 5.594557 28 C 4.865294 8.865975 10.773604 3.501916 7.877830 29 C 4.202002 7.785639 9.922942 3.501749 6.886138 30 C 5.056045 8.788460 10.840406 2.586257 7.930791 31 C 6.448513 9.941878 12.019429 1.159565 9.250569 32 H 3.318611 4.916898 5.905594 10.905046 2.132823 33 H 3.017994 2.715250 4.196055 9.464799 2.150606 34 H 3.977835 3.295395 3.911182 11.034072 2.194111 35 H 2.727897 5.317445 7.084589 9.207609 2.809714 36 H 4.013347 5.451994 6.765725 10.959745 2.750786 37 H 3.219174 6.383882 7.831073 10.051021 3.485418 38 H 3.790115 2.022813 4.123748 9.716737 1.926986 39 H 5.191688 3.547346 4.891004 11.394891 2.708207 40 H 7.568733 5.763567 5.187622 15.010910 4.704396 41 H 7.498571 5.172828 5.592605 13.845846 4.699421 42 H 6.386834 3.221634 2.148615 13.041028 3.915779 43 H 3.348707 7.281864 8.626955 7.722482 5.747013 44 H 7.239598 2.096558 2.144263 12.325213 4.891238 45 H 4.094904 8.304176 9.957419 5.620080 7.044889 46 H 2.438929 6.065489 8.218364 5.636988 4.838835 47 H 5.828508 9.780678 11.619496 3.483766 8.844237 48 H 4.828559 7.985229 10.187662 3.483555 7.229790 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482215 0.000000 16 C 3.166333 3.065128 1.390048 3.838910 4.483979 17 C 3.538414 3.649102 1.392205 3.573092 4.871401 18 C 3.659982 4.400709 5.861056 4.259192 2.213810 19 C 4.436999 4.368968 2.443189 4.850102 5.816288 20 C 4.712470 4.803967 2.431742 4.633040 6.126273 21 C 4.793238 2.523257 3.432146 5.994423 5.376859 22 C 3.901949 4.473679 6.137172 4.769686 2.429282 23 C 5.049913 5.066339 2.783879 5.155921 6.497111 24 C 4.919831 5.544267 6.993915 5.289855 3.574053 25 C 5.581896 3.464025 3.998325 6.491619 6.157094 26 C 6.148098 6.641935 8.275849 6.581877 4.716047 27 C 5.193691 5.855471 7.017831 5.293083 4.109098 28 C 7.334741 7.787305 9.377831 7.640346 5.960094 29 C 6.552060 7.125990 8.283765 6.557437 5.490805 30 C 7.512324 8.003210 9.385696 7.633652 6.287950 31 C 8.884025 9.332726 10.683523 8.931522 7.696377 32 H 1.090418 2.802156 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015115 35 H 2.153199 4.161217 3.517202 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727180 38 H 3.217847 2.427977 2.676908 3.756161 3.736626 39 H 3.718249 3.897210 2.125164 3.560886 4.885706 40 H 5.153941 5.039862 3.415770 5.640877 6.466006 41 H 5.587626 5.716931 3.413997 5.323678 6.974749 42 H 4.944647 2.859099 3.758276 6.230449 5.516780 43 H 4.933408 5.329766 7.130533 5.814564 3.485205 44 H 6.436099 4.443670 4.779953 7.212147 7.011177 45 H 6.334651 6.773690 8.533669 6.910514 4.843369 46 H 4.539808 5.299879 6.186261 4.506493 3.702071 47 H 8.272112 8.666246 10.353254 8.623393 6.853538 48 H 7.012046 7.590512 8.540676 6.864743 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743585 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410763 4.182226 6.836626 4.138280 4.804077 22 C 6.631728 7.218615 1.368576 7.985687 8.492372 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715241 1.466499 9.231317 9.083536 25 C 4.525750 4.135592 7.347428 5.119585 4.766210 26 C 9.090104 9.062557 2.502870 10.451024 10.430055 27 C 8.091866 7.500301 2.474429 9.379220 8.864533 28 C 10.282365 10.051921 3.768525 11.633222 11.429333 29 C 9.407726 8.662995 3.750568 10.676525 10.014220 30 C 10.429457 9.877683 4.258802 11.740381 11.245465 31 C 11.772331 11.092313 5.685474 13.067205 12.447922 32 H 2.762488 3.830824 4.305385 3.980708 4.797047 33 H 4.117810 4.453458 3.631026 5.440120 5.704011 34 H 2.948164 4.200768 4.651188 4.234478 5.202721 35 H 4.557805 3.782424 4.045015 5.573036 4.940558 36 H 3.381297 2.936639 5.318385 4.156244 3.786661 37 H 4.560110 4.568722 4.300795 5.513612 5.517175 38 H 3.949305 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517514 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402921 41 H 3.828910 2.159413 8.837440 3.391502 1.079592 42 H 3.353271 4.695454 7.065879 4.017499 5.210534 43 H 7.544075 8.250249 2.210291 8.889717 9.512426 44 H 5.393285 4.648552 8.085355 5.858484 5.160754 45 H 9.206295 9.448626 2.733141 10.574203 10.794264 46 H 7.338312 6.552729 2.660252 8.577037 7.901293 47 H 11.206782 11.074441 4.640916 12.568384 12.452184 48 H 9.750324 8.750754 4.615147 10.960698 10.063720 21 22 23 24 25 21 C 0.000000 22 C 6.794386 0.000000 23 C 4.761451 8.801037 0.000000 24 C 7.896394 2.531834 9.738130 0.000000 25 C 2.087147 7.657202 5.202297 8.122595 0.000000 26 C 8.912071 3.017883 11.033333 1.399100 9.211239 27 C 8.141457 3.764933 9.692177 1.398722 8.031905 28 C 9.995391 4.397610 12.129750 2.417550 10.092119 29 C 9.312450 4.943823 10.918359 2.418300 9.024011 30 C 10.181100 5.202204 12.082103 2.792497 10.010461 31 C 11.436367 6.605427 13.347017 4.219188 11.123775 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238320 3.780985 6.088320 4.662050 3.880037 34 H 2.642336 4.406326 5.187479 5.937517 4.126717 35 H 6.316094 4.846447 5.701639 4.826105 6.494157 36 H 5.972471 5.788608 4.296701 6.344173 6.424799 37 H 6.863824 4.692740 5.909591 5.329501 7.510080 38 H 3.744422 5.590431 5.040339 5.599557 3.221470 39 H 4.668075 7.182956 3.362987 7.318934 4.213317 40 H 4.589984 8.502928 2.156410 9.959655 5.817695 41 H 5.635164 9.353995 2.137022 9.740785 5.274026 42 H 1.077115 6.822373 4.895906 8.238477 3.143559 43 H 7.510352 1.076282 9.768397 2.937898 8.441045 44 H 3.128021 8.504418 5.727347 8.732605 1.077061 45 H 9.000599 2.719322 11.276726 2.156613 9.517998 46 H 7.565130 4.027251 8.792107 2.139464 7.353620 47 H 10.826375 5.055488 13.115522 3.397027 10.980829 48 H 9.686221 5.882190 11.069571 3.398077 9.185415 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798948 6.118261 8.060072 7.492662 8.367446 33 H 5.702909 5.016009 6.812693 6.247219 7.051846 34 H 6.926214 6.456148 8.163881 7.768151 8.539967 35 H 6.178226 4.575620 7.103717 5.757303 6.927360 36 H 7.653985 6.268872 8.694856 7.498377 8.630579 37 H 6.517092 5.458947 7.590471 6.699568 7.673565 38 H 6.893245 5.304836 7.759310 6.383202 7.540494 39 H 8.694848 6.926409 9.576409 7.997078 9.269946 40 H 11.122618 10.212999 12.353203 11.537600 12.547783 41 H 11.112821 9.388740 12.037313 10.458705 11.743632 42 H 9.189183 8.637557 10.351382 9.863634 10.662747 43 H 2.908294 4.307745 4.241281 5.305486 5.281415 44 H 9.824056 8.502466 10.603606 9.386901 10.406264 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764173 0.000000 33 H 8.370108 3.318766 0.000000 34 H 9.909955 2.561309 1.772637 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719849 4.512908 1.770738 37 H 8.970894 2.478190 4.894799 4.821657 1.768292 38 H 8.713346 4.021779 2.544922 3.482243 3.454396 39 H 10.416445 4.278495 4.487973 4.651811 3.448737 40 H 13.901046 4.516155 6.118425 4.701617 6.456065 41 H 12.881601 5.766058 6.551631 6.204167 5.486906 42 H 11.963993 4.685925 3.630333 2.540553 6.708130 43 H 6.614330 5.154683 4.596271 5.166219 5.904580 44 H 11.432324 6.842598 4.767222 5.174695 7.102938 45 H 4.570286 6.834519 5.859046 6.894156 6.664544 46 H 4.584599 5.546143 4.578288 5.999118 3.685776 47 H 2.667719 8.937568 7.673810 8.976767 8.131218 48 H 2.667346 8.015250 6.766744 8.330644 5.952947 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935354 4.792708 0.000000 39 H 3.061701 4.609040 2.381089 0.000000 40 H 4.977733 6.181761 5.966488 4.938706 0.000000 41 H 4.436608 6.201635 4.705817 2.493313 4.286128 42 H 6.206954 6.988947 4.556937 5.337561 4.233853 43 H 6.830302 5.665765 6.565516 8.234416 9.341157 44 H 7.102121 8.264604 3.738353 4.569112 6.585323 45 H 7.989514 6.769593 7.382008 9.192515 11.158752 46 H 5.410911 4.803242 4.449647 5.924717 9.460665 47 H 9.690110 8.521450 8.767023 10.624909 13.251739 48 H 7.718295 7.075783 6.508671 7.981291 11.877464 41 42 43 44 45 41 H 0.000000 42 H 6.127843 0.000000 43 H 10.392874 7.468870 0.000000 44 H 5.468307 4.156283 9.291940 0.000000 45 H 11.550399 9.158434 2.244367 10.207926 0.000000 46 H 8.378403 8.120426 4.776494 7.796814 4.282069 47 H 13.082085 11.137539 4.688864 11.499901 2.448301 48 H 10.402197 10.322432 6.323700 9.440288 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900736 0.0620333 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4069685814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3671523813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3099. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2018. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2461 996. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000605 -0.000003402 -0.000001940 2 9 0.000000404 -0.000003336 -0.000000822 3 9 0.000000144 0.000000009 -0.000000501 4 8 -0.000000189 0.000001310 0.000000676 5 7 -0.000000447 -0.000001863 0.000003092 6 7 0.000000391 0.000000082 -0.000001312 7 7 -0.000000672 -0.000000043 0.000003851 8 7 -0.000000863 -0.000002316 0.000005042 9 7 -0.000000354 0.000004828 0.000000344 10 6 0.000000029 -0.000000280 -0.000000063 11 6 0.000000404 -0.000000590 -0.000001853 12 6 -0.000000184 -0.000001904 0.000001264 13 6 0.000000031 -0.000000196 -0.000000132 14 6 0.000000622 0.000001013 -0.000003128 15 6 0.000000531 -0.000000939 -0.000001754 16 6 0.000000180 -0.000001759 -0.000000511 17 6 -0.000000145 0.000001405 0.000000131 18 6 0.000000267 -0.000000674 -0.000001562 19 6 0.000000331 -0.000001708 -0.000000633 20 6 -0.000000111 0.000001506 0.000000033 21 6 -0.000000800 -0.000002621 0.000003593 22 6 0.000000537 -0.000002374 -0.000001685 23 6 0.000000032 -0.000000054 -0.000000478 24 6 0.000000177 0.000000481 -0.000000945 25 6 -0.000001313 -0.000000531 0.000005304 26 6 0.000000175 -0.000000191 -0.000001027 27 6 -0.000000039 0.000002314 -0.000000583 28 6 0.000000116 0.000000933 -0.000000703 29 6 -0.000000163 0.000003435 -0.000000213 30 6 -0.000000092 0.000002753 -0.000000336 31 6 -0.000000403 0.000003872 0.000000146 32 1 0.000000629 -0.000001814 -0.000002381 33 1 -0.000000221 -0.000001611 0.000001652 34 1 0.000000038 -0.000003160 0.000000800 35 1 0.000000409 0.000002189 -0.000002566 36 1 0.000000610 0.000001340 -0.000003172 37 1 0.000000905 0.000000730 -0.000004413 38 1 -0.000000528 0.000001439 0.000001930 39 1 -0.000000285 0.000002605 0.000000475 40 1 0.000000394 -0.000002926 -0.000001017 41 1 -0.000000233 0.000002765 0.000000240 42 1 -0.000000341 -0.000004195 0.000003075 43 1 0.000000615 -0.000003397 -0.000001638 44 1 -0.000001346 0.000000377 0.000006245 45 1 0.000000407 -0.000001589 -0.000001347 46 1 -0.000000045 0.000002854 -0.000000534 47 1 0.000000135 0.000000377 -0.000000707 48 1 -0.000000346 0.000004855 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006245 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000174 RMS 0.000000043 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 8.19D-12 DEPred=-1.34D-11 R=-6.12D-01 Trust test=-6.12D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.23854951D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95882 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04741 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27491 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18637 -0.00000 0.00000 -0.00001 -0.00001 -0.18638 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13943 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06998 -0.00000 0.00000 -0.00006 -0.00006 -3.07004 D90 0.07132 -0.00000 0.00000 -0.00006 -0.00006 0.07125 D91 0.07361 -0.00000 0.00000 -0.00007 -0.00007 0.07355 D92 -3.06828 -0.00000 0.00000 -0.00007 -0.00007 -3.06834 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13389 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.849594D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564428 2.599779 2 9 0 -3.557543 -0.955201 1.729967 3 9 0 -6.923253 -0.957185 -1.512646 4 8 0 -0.782796 0.323019 -1.210283 5 7 0 -2.190478 1.985943 0.815542 6 7 0 1.565190 -1.041341 0.233707 7 7 0 -1.982640 2.729253 -0.292315 8 7 0 -3.806302 3.454631 0.810995 9 7 0 8.667006 0.761030 -1.745557 10 6 0 -1.503978 -0.181568 -0.113329 11 6 0 -0.863018 -1.542980 0.272751 12 6 0 -1.380920 0.814006 1.059679 13 6 0 -2.968598 -0.394083 -0.487067 14 6 0 -0.774501 -2.470711 -0.935639 15 6 0 0.493437 -1.360962 0.887047 16 6 0 -3.929607 -0.773107 0.443006 17 6 0 -3.407208 -0.213340 -1.795955 18 6 0 2.658350 -0.932580 1.061959 19 6 0 -5.260547 -0.969041 0.133871 20 6 0 -4.733950 -0.399447 -2.159453 21 6 0 -3.286282 2.421622 1.449543 22 6 0 2.399022 -1.179756 2.382813 23 6 0 -5.637143 -0.774504 -1.182860 24 6 0 3.955752 -0.572924 0.480570 25 6 0 -2.976687 3.597026 -0.247147 26 6 0 5.120963 -0.528710 1.253753 27 6 0 4.036984 -0.265452 -0.881519 28 6 0 6.333024 -0.185297 0.687632 29 6 0 5.244348 0.078582 -1.459336 30 6 0 6.401075 0.120841 -0.675772 31 6 0 7.651090 0.474188 -1.265737 32 1 0 -1.516352 -1.984671 1.025796 33 1 0 -0.338590 1.115786 1.145182 34 1 0 -1.705203 0.377040 1.998919 35 1 0 -0.101482 -2.047682 -1.677020 36 1 0 -1.756168 -2.607082 -1.386159 37 1 0 -0.393832 -3.444385 -0.632698 38 1 0 -1.026781 1.259143 -1.300725 39 1 0 -2.679453 0.074529 -2.539655 40 1 0 -5.971759 -1.258719 0.891669 41 1 0 -5.066919 -0.258361 -3.176677 42 1 0 -3.653721 1.967979 2.354735 43 1 0 3.073733 -1.158480 3.221082 44 1 0 -3.098691 4.356357 -1.001196 45 1 0 5.086037 -0.768835 2.306784 46 1 0 3.137233 -0.299725 -1.477157 47 1 0 7.227842 -0.154805 1.291988 48 1 0 5.298203 0.315202 -2.512086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433320 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518673 4.240064 6.279774 0.000000 5 N 4.941225 3.369772 6.040001 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075650 4.858808 7 N 5.852286 4.488334 6.284002 2.841171 1.350205 8 N 7.008610 4.511431 5.880375 4.799390 2.183564 9 N 9.328493 12.824364 15.686385 9.475079 11.222504 10 C 3.786667 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119203 6.344859 2.384906 3.809208 12 C 3.543397 2.883933 6.361716 2.398238 1.445137 13 C 4.970094 2.361557 4.124099 2.411433 2.822549 14 C 3.954063 4.140960 6.358525 2.807209 4.993335 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210162 1.351983 3.580555 3.719849 3.282637 17 C 6.197011 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251726 9.921507 4.310580 5.664771 19 C 6.520914 2.334081 2.340032 4.850404 4.315313 20 C 7.351537 4.101266 2.349996 4.127287 4.583658 21 C 5.785902 3.399287 5.780869 4.212630 1.338865 22 C 1.710317 5.996441 10.105887 5.029178 5.791502 23 C 7.462300 3.583567 1.340227 4.976947 4.846976 24 C 3.971408 7.626057 11.066766 5.110336 6.666045 25 C 6.972035 4.996913 6.157735 4.057082 2.083992 26 C 4.692397 8.702019 12.365261 6.453780 7.744202 27 C 4.963132 8.060550 11.000164 4.866689 6.835940 28 C 6.063433 9.975096 13.459789 7.382097 8.796632 29 C 6.277312 9.418793 12.211722 6.037238 8.005606 30 C 6.748423 10.301433 13.394036 7.206565 8.917254 31 C 8.171207 11.689776 14.646544 8.435423 10.172197 32 H 2.788453 2.392097 6.060858 3.295995 4.032918 33 H 3.236862 3.872031 7.397232 2.524681 2.072516 34 H 3.184683 2.297469 6.429564 3.339570 2.055345 35 H 4.386795 4.974478 6.910337 2.510429 5.181399 36 H 4.820708 3.960292 5.425581 3.092552 5.111946 37 H 3.909473 4.667686 7.042287 3.831218 5.900321 38 H 5.131447 4.526938 6.302808 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329440 3.892294 40 H 6.938942 2.573578 2.603267 5.817683 4.983143 41 H 8.298888 5.180634 2.589079 4.749571 5.408200 42 H 5.648162 2.990746 5.848338 4.863893 2.123798 43 H 2.442509 6.799895 11.062931 6.058436 6.586800 44 H 7.925265 5.990196 6.566779 4.655632 3.121579 45 H 4.421377 8.664810 12.603435 6.928572 7.922139 46 H 4.892390 7.452203 10.082008 3.978147 6.234200 47 H 6.760357 10.823908 14.448642 8.405949 9.670292 48 H 7.097906 9.901171 12.328091 6.218786 8.363303 6 7 8 9 10 6 N 0.000000 7 N 5.203957 0.000000 8 N 7.028510 2.251491 0.000000 9 N 7.589586 10.927066 13.014410 0.000000 10 C 3.206155 2.955340 4.401933 10.344156 0.000000 11 C 2.479790 4.452507 5.824838 10.010164 1.553489 12 C 3.578282 2.420356 3.594053 10.432304 1.543457 13 C 4.636128 3.281046 4.147205 11.760330 1.526419 14 C 2.980708 5.377089 6.881295 10.012101 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526141 16 C 5.505320 4.074052 4.245514 12.877035 2.557949 17 C 5.434137 3.598497 4.517685 12.113570 2.540576 18 C 1.375802 6.064805 7.816798 6.845028 4.389794 19 C 6.826849 4.960210 4.705549 14.159877 3.846171 20 C 6.768929 4.565596 4.953585 13.457475 3.829727 21 C 6.083350 2.197314 1.321087 12.483883 3.520764 22 C 2.309349 6.452567 7.902797 7.752271 4.739252 23 C 7.345166 5.140503 5.021257 14.397332 4.310282 24 C 2.448499 6.838583 8.750993 5.378753 5.505863 25 C 6.509556 1.320303 1.352110 12.077404 4.057654 26 C 3.734542 7.966543 9.785658 4.820136 6.773422 27 C 2.820550 6.749170 8.844250 4.820511 5.594588 28 C 4.865296 8.865955 10.773590 3.501916 7.877826 29 C 4.202003 7.785714 9.923023 3.501749 6.886168 30 C 5.056047 8.788489 10.840442 2.586257 7.930804 31 C 6.448515 9.941912 12.019471 1.159565 9.250585 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018006 2.715248 4.196058 9.464829 2.150606 34 H 3.977844 3.295395 3.911182 11.034095 2.194111 35 H 2.727892 5.317449 7.084586 9.207602 2.809716 36 H 4.013344 5.451995 6.765715 10.959740 2.750784 37 H 3.219168 6.383884 7.831068 10.051008 3.485418 38 H 3.790121 2.022814 4.123744 9.716764 1.926986 39 H 5.191695 3.547344 4.890986 11.394912 2.708208 40 H 7.568736 5.763576 5.187618 15.010922 4.704396 41 H 7.498577 5.172829 5.592584 13.845865 4.699421 42 H 6.386845 3.221634 2.148615 13.041067 3.915774 43 H 3.348707 7.281850 8.626946 7.722482 5.747007 44 H 7.239608 2.096557 2.144263 12.325262 4.891236 45 H 4.094908 8.304103 9.957347 5.620079 7.044865 46 H 2.438929 6.065612 8.218486 5.636988 4.838887 47 H 5.828510 9.780633 11.619454 3.483766 8.844224 48 H 4.828559 7.985343 10.187782 3.483556 7.229833 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482215 0.000000 16 C 3.166332 3.065130 1.390048 3.838908 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400712 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803966 2.431742 4.633043 6.126275 21 C 4.793236 2.523257 3.432138 5.994419 5.376860 22 C 3.901948 4.473671 6.137168 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919832 5.544278 6.993921 5.289853 3.574053 25 C 5.581895 3.464024 3.998322 6.491616 6.157094 26 C 6.148100 6.641915 8.275842 6.581891 4.716048 27 C 5.193692 5.855524 7.017857 5.293060 4.109099 28 C 7.334743 7.787295 9.377829 7.640356 5.960095 29 C 6.552062 7.126041 8.283792 6.557416 5.490807 30 C 7.512327 8.003232 9.385709 7.633647 6.287951 31 C 8.884028 9.332751 10.683538 8.931516 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161219 3.517205 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153939 5.039863 3.415770 5.640875 6.466006 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944644 2.859099 3.758266 6.230444 5.516781 43 H 4.933408 5.329756 7.130529 5.814567 3.485205 44 H 6.436098 4.443669 4.779951 7.212144 7.011176 45 H 6.334655 6.773640 8.533650 6.910543 4.843371 46 H 4.539810 5.299966 6.186303 4.506449 3.702073 47 H 8.272115 8.666218 10.353244 8.623412 6.853539 48 H 7.012048 7.590586 8.540714 6.864709 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410759 4.182213 6.836632 4.138273 4.804062 22 C 6.631724 7.218613 1.368576 7.985683 8.492370 23 C 2.357780 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715248 1.466499 9.231321 9.083542 25 C 4.525752 4.135583 7.347430 5.119585 4.766202 26 C 9.090096 9.062553 2.502870 10.451017 10.430051 27 C 8.091888 7.500327 2.474429 9.379240 8.864556 28 C 10.282361 10.051921 3.768525 11.633219 11.429333 29 C 9.407748 8.663022 3.750569 10.676546 10.014245 30 C 10.429468 9.877697 4.258803 11.740392 11.245478 31 C 11.772344 11.092329 5.685474 13.067218 12.447938 32 H 2.762486 3.830826 4.305385 3.980707 4.797049 33 H 4.117811 4.453457 3.631030 5.440121 5.704010 34 H 2.948164 4.200766 4.651192 4.234478 5.202720 35 H 4.557805 3.782430 4.045013 5.573037 4.940564 36 H 3.381294 2.936642 5.318384 4.156242 3.786664 37 H 4.560106 4.568725 4.300795 5.513607 5.517178 38 H 3.949308 2.842515 4.895520 4.994761 4.151076 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353262 4.695439 7.065886 4.017487 5.210517 43 H 7.544070 8.250245 2.210291 8.889712 9.512424 44 H 5.393287 4.648544 8.085357 5.858486 5.160746 45 H 9.206276 9.448611 2.733142 10.574187 10.794251 46 H 7.338347 6.552770 2.660254 8.577068 7.901328 47 H 11.206771 11.074434 4.640916 12.568375 12.452178 48 H 9.750357 8.750793 4.615148 10.960729 10.063755 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761440 8.801035 0.000000 24 C 7.896409 2.531834 9.738135 0.000000 25 C 2.087146 7.657192 5.202294 8.122609 0.000000 26 C 8.912046 3.017879 11.033328 1.399100 9.211207 27 C 8.141526 3.764935 9.692197 1.398722 8.031983 28 C 9.995378 4.397608 12.129749 2.417550 10.092101 29 C 9.312522 4.943825 10.918381 2.418300 9.024094 30 C 10.181132 5.202204 12.082114 2.792497 10.010495 31 C 11.436405 6.605426 13.347031 4.219188 11.123816 32 H 4.767350 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780974 6.088320 4.662063 3.880037 34 H 2.642337 4.406319 5.187478 5.937527 4.126717 35 H 6.316092 4.846448 5.701642 4.826102 6.494156 36 H 5.972463 5.788611 4.296701 6.344171 6.424794 37 H 6.863820 4.692748 5.909590 5.329497 7.510077 38 H 3.744419 5.590421 5.040342 5.599564 3.221468 39 H 4.668061 7.182955 3.362986 7.318942 4.213304 40 H 4.589980 8.502924 2.156410 9.959658 5.817699 41 H 5.635147 9.353993 2.137023 9.740791 5.274014 42 H 1.077115 6.822369 4.895891 8.238493 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441033 44 H 3.128021 8.504406 5.727344 8.732618 1.077061 45 H 9.000534 2.719317 11.276713 2.156614 9.517922 46 H 7.565240 4.027255 8.792139 2.139464 7.353748 47 H 10.826338 5.055484 13.115515 3.397027 10.980782 48 H 9.686325 5.882192 11.069603 3.398077 9.185539 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060075 7.492660 8.367447 33 H 5.702883 5.016073 6.812680 6.247280 7.051871 34 H 6.926196 6.456193 8.163871 7.768196 8.539986 35 H 6.178238 4.575595 7.103726 5.757281 6.927354 36 H 7.653998 6.268852 8.694865 7.498358 8.630575 37 H 6.517117 5.458906 7.590489 6.699530 7.673556 38 H 6.893223 5.304889 7.759298 6.383255 7.540514 39 H 8.694845 6.926437 9.576411 7.997108 9.269962 40 H 11.122611 10.213017 12.353200 11.537619 12.547792 41 H 11.112819 9.388763 12.037314 10.458730 11.743646 42 H 9.189162 8.637621 10.351372 9.863701 10.662778 43 H 2.908289 4.307747 4.241277 5.305489 5.281415 44 H 9.824021 8.502547 10.603585 9.386989 10.406299 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370135 3.318766 0.000000 34 H 9.909976 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719848 4.512907 1.770738 37 H 8.970882 2.478188 4.894800 4.821658 1.768292 38 H 8.713371 4.021779 2.544920 3.482242 3.454398 39 H 10.416464 4.278499 4.487971 4.651809 3.448746 40 H 13.901057 4.516154 6.118426 4.701618 6.456065 41 H 12.881618 5.766061 6.551630 6.204165 5.486913 42 H 11.964029 4.685922 3.630337 2.540554 6.708127 43 H 6.614329 5.154683 4.596259 5.166211 5.904581 44 H 11.432367 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834525 5.858984 6.894110 6.664570 46 H 4.584599 5.546140 4.578393 5.999191 3.685726 47 H 2.667719 8.937572 7.673776 8.976742 8.131235 48 H 2.667347 8.015247 6.766830 8.330707 5.952912 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792709 0.000000 39 H 3.061706 4.609046 2.381089 0.000000 40 H 4.977730 6.181755 5.966492 4.938706 0.000000 41 H 4.436612 6.201639 4.705819 2.493312 4.286128 42 H 6.206946 6.988942 4.556934 5.337547 4.233844 43 H 6.830305 5.665774 6.565505 8.234413 9.341153 44 H 7.102116 8.264601 3.738351 4.569100 6.585328 45 H 7.989540 6.769645 7.381962 9.192501 11.158736 46 H 5.410873 4.803167 4.449743 5.924762 9.460694 47 H 9.690127 8.521483 8.766995 10.624904 13.251730 48 H 7.718264 7.075723 6.508752 7.981334 11.877492 41 42 43 44 45 41 H 0.000000 42 H 6.127825 0.000000 43 H 10.392871 7.468865 0.000000 44 H 5.468296 4.156282 9.291926 0.000000 45 H 11.550388 9.158375 2.244356 10.207846 0.000000 46 H 8.378436 8.120525 4.776500 7.796947 4.282069 47 H 13.082081 11.137506 4.688858 11.499850 2.448299 48 H 10.402232 10.322527 6.323703 9.440422 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900746 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065308754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667146702 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3560 834. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1613 989. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000654 -0.000003102 -0.000002035 2 9 0.000000413 -0.000003355 -0.000000771 3 9 0.000000121 0.000000013 -0.000000536 4 8 -0.000000256 0.000001428 0.000000572 5 7 -0.000000539 -0.000001724 0.000002955 6 7 0.000000266 0.000000204 -0.000001397 7 7 -0.000000965 -0.000000254 0.000003861 8 7 -0.000000857 -0.000002125 0.000005005 9 7 -0.000000435 0.000004828 0.000000387 10 6 0.000000044 -0.000000309 0.000000088 11 6 0.000000465 -0.000000661 -0.000001844 12 6 -0.000000107 -0.000001801 0.000001407 13 6 0.000000117 -0.000000202 -0.000000108 14 6 0.000000583 0.000001022 -0.000003053 15 6 0.000000428 -0.000001143 -0.000001759 16 6 0.000000218 -0.000001719 -0.000000553 17 6 -0.000000165 0.000001404 0.000000085 18 6 0.000000348 -0.000000622 -0.000001232 19 6 0.000000158 -0.000001700 -0.000000787 20 6 -0.000000116 0.000001491 0.000000043 21 6 -0.000000601 -0.000002963 0.000003686 22 6 0.000000565 -0.000002599 -0.000001676 23 6 0.000000158 -0.000000062 -0.000000323 24 6 0.000000146 0.000000504 -0.000001007 25 6 -0.000001066 -0.000000491 0.000005237 26 6 0.000000280 -0.000000198 -0.000001053 27 6 -0.000000039 0.000002345 -0.000000548 28 6 0.000000061 0.000000892 -0.000000673 29 6 -0.000000201 0.000003463 -0.000000242 30 6 -0.000000125 0.000002740 -0.000000219 31 6 -0.000000187 0.000003900 0.000000027 32 1 0.000000626 -0.000001815 -0.000002357 33 1 -0.000000251 -0.000001637 0.000001642 34 1 0.000000026 -0.000003174 0.000000804 35 1 0.000000422 0.000002214 -0.000002609 36 1 0.000000582 0.000001325 -0.000003201 37 1 0.000000916 0.000000719 -0.000004429 38 1 -0.000000504 0.000001441 0.000001878 39 1 -0.000000255 0.000002607 0.000000467 40 1 0.000000447 -0.000002913 -0.000001005 41 1 -0.000000235 0.000002759 0.000000254 42 1 -0.000000422 -0.000004234 0.000003098 43 1 0.000000575 -0.000003425 -0.000001726 44 1 -0.000001379 0.000000441 0.000006204 45 1 0.000000394 -0.000001623 -0.000001341 46 1 -0.000000093 0.000002876 -0.000000560 47 1 0.000000125 0.000000353 -0.000000733 48 1 -0.000000343 0.000004884 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006204 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000031 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 1.41D-11 DEPred=-1.85D-11 R=-7.62D-01 Trust test=-7.62D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.81366485D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04741 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18638 0.00000 0.00000 0.00001 0.00001 -0.18637 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07004 0.00000 0.00000 0.00004 0.00004 -3.07000 D90 0.07125 0.00000 0.00000 0.00004 0.00004 0.07129 D91 0.07355 0.00000 0.00000 0.00004 0.00004 0.07359 D92 -3.06834 0.00000 0.00000 0.00004 0.00004 -3.06830 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.489367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564436 2.599784 2 9 0 -3.557544 -0.955184 1.729972 3 9 0 -6.923253 -0.957185 -1.512642 4 8 0 -0.782794 0.323005 -1.210289 5 7 0 -2.190470 1.985944 0.815527 6 7 0 1.565187 -1.041342 0.233713 7 7 0 -1.982635 2.729244 -0.292337 8 7 0 -3.806284 3.454644 0.810980 9 7 0 8.666992 0.761061 -1.745555 10 6 0 -1.503976 -0.181574 -0.113331 11 6 0 -0.863020 -1.542985 0.272758 12 6 0 -1.380915 0.814008 1.059671 13 6 0 -2.968597 -0.394087 -0.487067 14 6 0 -0.774505 -2.470724 -0.935626 15 6 0 0.493435 -1.360967 0.887053 16 6 0 -3.929607 -0.773100 0.443010 17 6 0 -3.407206 -0.213355 -1.795957 18 6 0 2.658348 -0.932585 1.061965 19 6 0 -5.260548 -0.969032 0.133876 20 6 0 -4.733948 -0.399461 -2.159453 21 6 0 -3.286268 2.421635 1.449532 22 6 0 2.399023 -1.179766 2.382817 23 6 0 -5.637143 -0.774505 -1.182857 24 6 0 3.955749 -0.572924 0.480574 25 6 0 -2.976675 3.597025 -0.247168 26 6 0 5.120969 -0.528757 1.253745 27 6 0 4.036968 -0.265399 -0.881504 28 6 0 6.333028 -0.185336 0.687623 29 6 0 5.244329 0.078644 -1.459321 30 6 0 6.401066 0.120856 -0.675769 31 6 0 7.651079 0.474211 -1.265735 32 1 0 -1.516355 -1.984669 1.025806 33 1 0 -0.338584 1.115786 1.145171 34 1 0 -1.705198 0.377048 1.998914 35 1 0 -0.101486 -2.047700 -1.677010 36 1 0 -1.756172 -2.607097 -1.386145 37 1 0 -0.393837 -3.444396 -0.632679 38 1 0 -1.026779 1.259128 -1.300738 39 1 0 -2.679450 0.074504 -2.539659 40 1 0 -5.971761 -1.258701 0.891677 41 1 0 -5.066917 -0.258383 -3.176679 42 1 0 -3.653704 1.968000 2.354729 43 1 0 3.073735 -1.158490 3.221086 44 1 0 -3.098679 4.356352 -1.001223 45 1 0 5.086053 -0.768928 2.306766 46 1 0 3.137209 -0.299637 -1.477132 47 1 0 7.227853 -0.154881 1.291970 48 1 0 5.298175 0.315305 -2.512062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433324 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518680 4.240064 6.279773 0.000000 5 N 4.941235 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075646 4.858799 7 N 5.852297 4.488328 6.283997 2.841169 1.350205 8 N 7.008618 4.511430 5.880387 4.799394 2.183564 9 N 9.328493 12.824355 15.686375 9.475065 11.222476 10 C 3.786672 2.865900 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543406 2.883931 6.361716 2.398239 1.445137 13 C 4.970097 2.361557 4.124099 2.411432 2.822548 14 C 3.954059 4.140964 6.358526 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210166 1.351983 3.580555 3.719849 3.282634 17 C 6.197013 3.606257 3.605016 2.741938 3.624529 18 C 2.533473 6.251725 9.921506 4.310580 5.664767 19 C 6.520916 2.334081 2.340032 4.850404 4.315310 20 C 7.351538 4.101266 2.349995 4.127286 4.583660 21 C 5.785909 3.399286 5.780879 4.212633 1.338865 22 C 1.710317 5.996443 10.105888 5.029183 5.791508 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066763 5.110332 6.666034 25 C 6.972045 4.996910 6.157738 4.057084 2.083992 26 C 4.692398 8.702024 12.365263 6.453787 7.744217 27 C 4.963130 8.060535 11.000152 4.866664 6.835894 28 C 6.063434 9.975097 13.459788 7.382100 8.796638 29 C 6.277311 9.418777 12.211710 6.037213 8.005559 30 C 6.748423 10.301426 13.394029 7.206554 8.917232 31 C 8.171207 11.689767 14.646536 8.435410 10.172172 32 H 2.788452 2.392100 6.060857 3.295996 4.032917 33 H 3.236873 3.872029 7.397232 2.524681 2.072517 34 H 3.184691 2.297467 6.429564 3.339570 2.055345 35 H 4.386793 4.974480 6.910336 2.510428 5.181397 36 H 4.820704 3.960296 5.425582 3.092553 5.111947 37 H 3.909465 4.667691 7.042289 3.831218 5.900321 38 H 5.131456 4.526936 6.302805 0.971615 2.522105 39 H 6.390507 4.478958 4.486537 2.329439 3.892297 40 H 6.938944 2.573578 2.603267 5.817682 4.983139 41 H 8.298889 5.180634 2.589078 4.749570 5.408203 42 H 5.648168 2.990748 5.848351 4.863896 2.123798 43 H 2.442510 6.799898 11.062932 6.058442 6.586808 44 H 7.925276 5.990192 6.566779 4.655634 3.121579 45 H 4.421379 8.664823 12.603442 6.928589 7.922178 46 H 4.892387 7.452179 10.081990 3.978103 6.234126 47 H 6.760359 10.823915 14.448645 8.405958 9.670313 48 H 7.097904 9.901149 12.328073 6.218750 8.363235 6 7 8 9 10 6 N 0.000000 7 N 5.203949 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589585 10.927037 13.014372 0.000000 10 C 3.206150 2.955338 4.401937 10.344144 0.000000 11 C 2.479790 4.452506 5.824841 10.010163 1.553489 12 C 3.578274 2.420356 3.594054 10.432283 1.543457 13 C 4.636125 3.281042 4.147213 11.760318 1.526419 14 C 2.980712 5.377087 6.881301 10.012107 2.539390 15 C 1.295247 4.924602 6.456274 8.845375 2.526140 16 C 5.505317 4.074046 4.245518 12.877025 2.557949 17 C 5.434134 3.598495 4.517699 12.113558 2.540576 18 C 1.375802 6.064804 7.816792 6.845028 4.389792 19 C 6.826848 4.960203 4.705556 14.159868 3.846171 20 C 6.768926 4.565593 4.953600 13.457463 3.829727 21 C 6.083341 2.197314 1.321087 12.483850 3.520767 22 C 2.309349 6.452576 7.902800 7.752271 4.739255 23 C 7.345164 5.140498 5.021268 14.397322 4.310281 24 C 2.448498 6.838575 8.750978 5.378753 5.505858 25 C 6.509548 1.320303 1.352110 12.077369 4.057656 26 C 3.734540 7.966563 9.785671 4.820136 6.773428 27 C 2.820550 6.749120 8.844197 4.820511 5.594567 28 C 4.865294 8.865965 10.773593 3.501916 7.877828 29 C 4.202003 7.785663 9.922966 3.501749 6.886148 30 C 5.056046 8.788467 10.840414 2.586257 7.930794 31 C 6.448514 9.941886 12.019438 1.159565 9.250574 32 H 3.318611 4.916899 5.905594 10.905046 2.132823 33 H 3.017996 2.715250 4.196056 9.464805 2.150606 34 H 3.977836 3.295395 3.911182 11.034076 2.194111 35 H 2.727896 5.317446 7.084589 9.207608 2.809714 36 H 4.013347 5.451994 6.765724 10.959745 2.750785 37 H 3.219173 6.383882 7.831073 10.051019 3.485418 38 H 3.790117 2.022813 4.123747 9.716745 1.926986 39 H 5.191691 3.547345 4.891000 11.394899 2.708207 40 H 7.568734 5.763568 5.187622 15.010913 4.704396 41 H 7.498574 5.172827 5.592601 13.845853 4.699421 42 H 6.386836 3.221634 2.148615 13.041035 3.915778 43 H 3.348707 7.281860 8.626950 7.722482 5.747011 44 H 7.239600 2.096557 2.144263 12.325225 4.891237 45 H 4.094906 8.304149 9.957388 5.620080 7.044880 46 H 2.438929 6.065530 8.218404 5.636988 4.838852 47 H 5.828509 9.780659 11.619475 3.483766 8.844231 48 H 4.828559 7.985266 10.187700 3.483556 7.229804 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483979 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803967 2.431742 4.633041 6.126274 21 C 4.793239 2.523257 3.432145 5.994423 5.376859 22 C 3.901949 4.473676 6.137171 4.769688 2.429282 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919831 5.544268 6.993917 5.289855 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641925 8.275846 6.581883 4.716047 27 C 5.193691 5.855487 7.017840 5.293076 4.109098 28 C 7.334741 7.787298 9.377830 7.640351 5.960094 29 C 6.552061 7.126004 8.283774 6.557431 5.490806 30 C 7.512325 8.003214 9.385700 7.633652 6.287950 31 C 8.884026 9.332731 10.683528 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885707 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587626 5.716931 3.413998 5.323680 6.974749 42 H 4.944647 2.859099 3.758275 6.230449 5.516780 43 H 4.933408 5.329762 7.130531 5.814565 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334653 6.773669 8.533662 6.910525 4.843370 46 H 4.539809 5.299907 6.186276 4.506479 3.702072 47 H 8.272113 8.666233 10.353250 8.623401 6.853538 48 H 7.012047 7.590535 8.540689 6.864732 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410763 4.182224 6.836626 4.138279 4.804074 22 C 6.631726 7.218614 1.368576 7.985685 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715243 1.466499 9.231317 9.083538 25 C 4.525751 4.135590 7.347427 5.119585 4.766208 26 C 9.090100 9.062556 2.502870 10.451021 10.430054 27 C 8.091873 7.500310 2.474429 9.379227 8.864541 28 C 10.282362 10.051920 3.768525 11.633220 11.429333 29 C 9.407733 8.663004 3.750569 10.676532 10.014229 30 C 10.429460 9.877688 4.258802 11.740384 11.245470 31 C 11.772335 11.092319 5.685474 13.067209 12.447928 32 H 2.762487 3.830824 4.305385 3.980708 4.797047 33 H 4.117811 4.453458 3.631025 5.440120 5.704010 34 H 2.948164 4.200767 4.651187 4.234478 5.202721 35 H 4.557806 3.782426 4.045015 5.573038 4.940561 36 H 3.381297 2.936640 5.318385 4.156245 3.786662 37 H 4.560110 4.568723 4.300796 5.513612 5.517176 38 H 3.949305 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353270 4.695451 7.065879 4.017498 5.210531 43 H 7.544072 8.250248 2.210291 8.889714 9.512425 44 H 5.393285 4.648550 8.085354 5.858484 5.160751 45 H 9.206287 9.448621 2.733142 10.574197 10.794259 46 H 7.338324 6.552744 2.660253 8.577048 7.901306 47 H 11.206777 11.074438 4.640916 12.568380 12.452182 48 H 9.750335 8.750768 4.615147 10.960709 10.063733 21 22 23 24 25 21 C 0.000000 22 C 6.794383 0.000000 23 C 4.761449 8.801036 0.000000 24 C 7.896396 2.531834 9.738132 0.000000 25 C 2.087147 7.657198 5.202296 8.122597 0.000000 26 C 8.912057 3.017881 11.033331 1.399100 9.211225 27 C 8.141478 3.764933 9.692184 1.398722 8.031930 28 C 9.995381 4.397609 12.129749 2.417550 10.092109 29 C 9.312471 4.943824 10.918367 2.418300 9.024037 30 C 10.181106 5.202204 12.082107 2.792497 10.010469 31 C 11.436375 6.605427 13.347022 4.219188 11.123785 32 H 4.767352 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780981 6.088320 4.662051 3.880037 34 H 2.642336 4.406322 5.187478 5.937518 4.126717 35 H 6.316094 4.846448 5.701641 4.826105 6.494157 36 H 5.972470 5.788609 4.296703 6.344174 6.424798 37 H 6.863824 4.692743 5.909592 5.329501 7.510079 38 H 3.744422 5.590429 5.040339 5.599559 3.221470 39 H 4.668072 7.182956 3.362987 7.318937 4.213314 40 H 4.589983 8.502926 2.156410 9.959655 5.817696 41 H 5.635160 9.353994 2.137022 9.740787 5.274023 42 H 1.077115 6.822370 4.895904 8.238479 3.143558 43 H 7.510348 1.076282 9.768395 2.937898 8.441041 44 H 3.128021 8.504414 5.727346 8.732607 1.077061 45 H 9.000572 2.719320 11.276721 2.156613 9.517968 46 H 7.565166 4.027252 8.792119 2.139464 7.353663 47 H 10.826357 5.055486 13.115519 3.397027 10.980808 48 H 9.686253 5.882191 11.069583 3.398077 9.185455 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060073 7.492661 8.367446 33 H 5.702896 5.016028 6.812685 6.247236 7.051850 34 H 6.926205 6.456161 8.163874 7.768163 8.539970 35 H 6.178232 4.575612 7.103722 5.757297 6.927359 36 H 7.653991 6.268866 8.694860 7.498372 8.630579 37 H 6.517102 5.458934 7.590479 6.699557 7.673564 38 H 6.893237 5.304854 7.759305 6.383220 7.540500 39 H 8.694847 6.926419 9.576410 7.997089 9.269952 40 H 11.122614 10.213005 12.353201 11.537606 12.547785 41 H 11.112820 9.388749 12.037314 10.458715 11.743638 42 H 9.189170 8.637576 10.351373 9.863653 10.662752 43 H 2.908292 4.307746 4.241280 5.305487 5.281415 44 H 9.824041 8.502492 10.603595 9.386929 10.406273 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370113 3.318767 0.000000 34 H 9.909959 2.561309 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970892 2.478190 4.894799 4.821657 1.768292 38 H 8.713354 4.021779 2.544922 3.482243 3.454396 39 H 10.416452 4.278496 4.487972 4.651811 3.448740 40 H 13.901049 4.516155 6.118425 4.701617 6.456066 41 H 12.881608 5.766059 6.551630 6.204167 5.486909 42 H 11.963999 4.685925 3.630334 2.540554 6.708131 43 H 6.614329 5.154683 4.596267 5.166215 5.904580 44 H 11.432334 6.842597 4.767222 5.174695 7.102938 45 H 4.570285 6.834521 5.859021 6.894137 6.664555 46 H 4.584599 5.546142 4.578322 5.999142 3.685759 47 H 2.667719 8.937570 7.673794 8.976755 8.131225 48 H 2.667347 8.015249 6.766770 8.330663 5.952936 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061702 4.609041 2.381088 0.000000 40 H 4.977733 6.181760 5.966488 4.938706 0.000000 41 H 4.436609 6.201637 4.705817 2.493313 4.286128 42 H 6.206954 6.988947 4.556937 5.337559 4.233852 43 H 6.830303 5.665768 6.565514 8.234415 9.341155 44 H 7.102120 8.264603 3.738352 4.569109 6.585323 45 H 7.989524 6.769613 7.381992 9.192510 11.158745 46 H 5.410899 4.803217 4.449680 5.924733 9.460676 47 H 9.690117 8.521464 8.767012 10.624907 13.251734 48 H 7.718286 7.075764 6.508698 7.981306 11.877474 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392873 7.468866 0.000000 44 H 5.468304 4.156283 9.291935 0.000000 45 H 11.550395 9.158408 2.244363 10.207895 0.000000 46 H 8.378415 8.120458 4.776496 7.796859 4.282069 47 H 13.082084 11.137521 4.688862 11.499879 2.448300 48 H 10.402210 10.322461 6.323701 9.440331 4.943850 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900739 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068679067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670517059 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1837. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3391 3103. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 3328 2777. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000657 -0.000003359 -0.000001990 2 9 0.000000395 -0.000003325 -0.000000879 3 9 0.000000095 0.000000004 -0.000000523 4 8 -0.000000201 0.000001332 0.000000678 5 7 -0.000000588 -0.000001739 0.000003077 6 7 0.000000299 0.000000078 -0.000001394 7 7 -0.000000718 -0.000000137 0.000003924 8 7 -0.000000998 -0.000002320 0.000005147 9 7 -0.000000398 0.000004814 0.000000368 10 6 -0.000000013 -0.000000278 -0.000000021 11 6 0.000000427 -0.000000616 -0.000001871 12 6 -0.000000185 -0.000001851 0.000001294 13 6 -0.000000023 -0.000000231 -0.000000125 14 6 0.000000617 0.000001020 -0.000003117 15 6 0.000000474 -0.000000959 -0.000001720 16 6 0.000000261 -0.000001739 -0.000000541 17 6 -0.000000104 0.000001403 0.000000194 18 6 0.000000305 -0.000000672 -0.000001462 19 6 0.000000344 -0.000001708 -0.000000620 20 6 -0.000000089 0.000001515 0.000000004 21 6 -0.000000623 -0.000002780 0.000003620 22 6 0.000000493 -0.000002414 -0.000001606 23 6 0.000000043 -0.000000061 -0.000000438 24 6 0.000000229 0.000000499 -0.000000971 25 6 -0.000001125 -0.000000526 0.000005188 26 6 0.000000192 -0.000000195 -0.000001001 27 6 -0.000000017 0.000002324 -0.000000611 28 6 0.000000096 0.000000923 -0.000000681 29 6 -0.000000164 0.000003442 -0.000000228 30 6 -0.000000132 0.000002751 -0.000000344 31 6 -0.000000317 0.000003894 0.000000102 32 1 0.000000643 -0.000001806 -0.000002387 33 1 -0.000000242 -0.000001619 0.000001653 34 1 0.000000051 -0.000003150 0.000000767 35 1 0.000000402 0.000002186 -0.000002568 36 1 0.000000617 0.000001340 -0.000003171 37 1 0.000000906 0.000000728 -0.000004419 38 1 -0.000000515 0.000001435 0.000001919 39 1 -0.000000291 0.000002600 0.000000476 40 1 0.000000395 -0.000002927 -0.000001013 41 1 -0.000000242 0.000002765 0.000000228 42 1 -0.000000343 -0.000004170 0.000003035 43 1 0.000000609 -0.000003403 -0.000001658 44 1 -0.000001372 0.000000436 0.000006200 45 1 0.000000406 -0.000001593 -0.000001357 46 1 -0.000000059 0.000002858 -0.000000541 47 1 0.000000148 0.000000372 -0.000000704 48 1 -0.000000343 0.000004857 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000030 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -3.68D-11 DEPred=-8.49D-12 R= 4.34D+00 Trust test= 4.34D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-1.82984774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18637 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00001 -0.00001 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07000 -0.00000 0.00000 -0.00005 -0.00005 -3.07005 D90 0.07129 -0.00000 0.00000 -0.00005 -0.00005 0.07125 D91 0.07359 -0.00000 0.00000 -0.00005 -0.00005 0.07354 D92 -3.06830 -0.00000 0.00000 -0.00005 -0.00005 -3.06835 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.114077D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564426 2.599777 2 9 0 -3.557543 -0.955204 1.729966 3 9 0 -6.923253 -0.957185 -1.512646 4 8 0 -0.782797 0.323022 -1.210282 5 7 0 -2.190480 1.985942 0.815544 6 7 0 1.565190 -1.041340 0.233706 7 7 0 -1.982642 2.729253 -0.292312 8 7 0 -3.806305 3.454630 0.811000 9 7 0 8.667009 0.761025 -1.745556 10 6 0 -1.503978 -0.181567 -0.113329 11 6 0 -0.863018 -1.542979 0.272749 12 6 0 -1.380921 0.814006 1.059680 13 6 0 -2.968598 -0.394082 -0.487067 14 6 0 -0.774500 -2.470709 -0.935642 15 6 0 0.493437 -1.360961 0.887045 16 6 0 -3.929607 -0.773108 0.443006 17 6 0 -3.407208 -0.213338 -1.795955 18 6 0 2.658350 -0.932579 1.061958 19 6 0 -5.260547 -0.969042 0.133871 20 6 0 -4.733950 -0.399445 -2.159453 21 6 0 -3.286284 2.421620 1.449546 22 6 0 2.399022 -1.179754 2.382812 23 6 0 -5.637143 -0.774504 -1.182860 24 6 0 3.955753 -0.572924 0.480569 25 6 0 -2.976690 3.597027 -0.247143 26 6 0 5.120961 -0.528701 1.253755 27 6 0 4.036988 -0.265462 -0.881522 28 6 0 6.333023 -0.185289 0.687634 29 6 0 5.244352 0.078571 -1.459339 30 6 0 6.401077 0.120838 -0.675772 31 6 0 7.651093 0.474184 -1.265736 32 1 0 -1.516351 -1.984671 1.025794 33 1 0 -0.338591 1.115787 1.145183 34 1 0 -1.705203 0.377038 1.998919 35 1 0 -0.101482 -2.047678 -1.677023 36 1 0 -1.756167 -2.607080 -1.386162 37 1 0 -0.393831 -3.444382 -0.632702 38 1 0 -1.026783 1.259145 -1.300723 39 1 0 -2.679454 0.074532 -2.539655 40 1 0 -5.971758 -1.258722 0.891669 41 1 0 -5.066921 -0.258357 -3.176677 42 1 0 -3.653723 1.967976 2.354737 43 1 0 3.073733 -1.158479 3.221081 44 1 0 -3.098695 4.356358 -1.001191 45 1 0 5.086034 -0.768817 2.306788 46 1 0 3.137238 -0.299742 -1.477162 47 1 0 7.227839 -0.154790 1.291992 48 1 0 5.298210 0.315182 -2.512090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433318 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518673 4.240064 6.279774 0.000000 5 N 4.941223 3.369773 6.040001 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075651 4.858810 7 N 5.852284 4.488334 6.284002 2.841171 1.350205 8 N 7.008608 4.511431 5.880375 4.799391 2.183564 9 N 9.328493 12.824366 15.686388 9.475083 11.222510 10 C 3.786666 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543395 2.883933 6.361716 2.398238 1.445137 13 C 4.970093 2.361557 4.124099 2.411433 2.822549 14 C 3.954063 4.140960 6.358525 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210161 1.351983 3.580555 3.719849 3.282637 17 C 6.197010 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310580 5.664772 19 C 6.520913 2.334081 2.340032 4.850404 4.315313 20 C 7.351536 4.101266 2.349995 4.127287 4.583658 21 C 5.785900 3.399288 5.780869 4.212630 1.338865 22 C 1.710317 5.996440 10.105887 5.029178 5.791502 23 C 7.462299 3.583567 1.340227 4.976947 4.846976 24 C 3.971408 7.626057 11.066767 5.110338 6.666047 25 C 6.972033 4.996914 6.157735 4.057082 2.083992 26 C 4.692396 8.702018 12.365261 6.453779 7.744200 27 C 4.963132 8.060552 11.000167 4.866695 6.835950 28 C 6.063433 9.975095 13.459789 7.382097 8.796631 29 C 6.277312 9.418796 12.211726 6.037243 8.005616 30 C 6.748423 10.301435 13.394039 7.206568 8.917258 31 C 8.171208 11.689777 14.646547 8.435426 10.172202 32 H 2.788453 2.392096 6.060857 3.295995 4.032917 33 H 3.236860 3.872031 7.397232 2.524681 2.072516 34 H 3.184681 2.297469 6.429563 3.339570 2.055345 35 H 4.386796 4.974478 6.910336 2.510429 5.181399 36 H 4.820708 3.960291 5.425581 3.092552 5.111946 37 H 3.909474 4.667686 7.042287 3.831218 5.900321 38 H 5.131446 4.526938 6.302808 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329440 3.892293 40 H 6.938940 2.573578 2.603267 5.817683 4.983143 41 H 8.298887 5.180634 2.589078 4.749571 5.408199 42 H 5.648160 2.990747 5.848337 4.863893 2.123798 43 H 2.442509 6.799894 11.062930 6.058436 6.586800 44 H 7.925263 5.990197 6.566778 4.655632 3.121579 45 H 4.421377 8.664807 12.603433 6.928569 7.922131 46 H 4.892391 7.452207 10.082012 3.978157 6.234215 47 H 6.760357 10.823906 14.448642 8.405949 9.670288 48 H 7.097906 9.901175 12.328096 6.218794 8.363316 6 7 8 9 10 6 N 0.000000 7 N 5.203959 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589587 10.927073 13.014417 0.000000 10 C 3.206156 2.955339 4.401934 10.344159 0.000000 11 C 2.479790 4.452508 5.824838 10.010165 1.553489 12 C 3.578284 2.420356 3.594053 10.432308 1.543457 13 C 4.636129 3.281046 4.147205 11.760333 1.526419 14 C 2.980708 5.377089 6.881296 10.012101 2.539390 15 C 1.295247 4.924603 6.456274 8.845377 2.526141 16 C 5.505320 4.074052 4.245514 12.877038 2.557949 17 C 5.434138 3.598496 4.517685 12.113573 2.540576 18 C 1.375802 6.064807 7.816799 6.845028 4.389794 19 C 6.826850 4.960210 4.705550 14.159879 3.846171 20 C 6.768930 4.565595 4.953585 13.457478 3.829727 21 C 6.083352 2.197314 1.321087 12.483888 3.520764 22 C 2.309349 6.452566 7.902796 7.752271 4.739252 23 C 7.345166 5.140503 5.021257 14.397335 4.310282 24 C 2.448499 6.838586 8.750995 5.378753 5.505864 25 C 6.509557 1.320303 1.352110 12.077412 4.057654 26 C 3.734542 7.966541 9.785654 4.820136 6.773422 27 C 2.820550 6.749180 8.844261 4.820511 5.594592 28 C 4.865296 8.865955 10.773588 3.501916 7.877826 29 C 4.202004 7.785725 9.923034 3.501749 6.886173 30 C 5.056047 8.788494 10.840448 2.586257 7.930807 31 C 6.448515 9.941919 12.019478 1.159565 9.250588 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018008 2.715248 4.196058 9.464833 2.150607 34 H 3.977845 3.295395 3.911182 11.034098 2.194111 35 H 2.727892 5.317448 7.084585 9.207603 2.809715 36 H 4.013343 5.451995 6.765715 10.959740 2.750784 37 H 3.219167 6.383883 7.831068 10.051005 3.485418 38 H 3.790123 2.022814 4.123744 9.716769 1.926986 39 H 5.191696 3.547343 4.890985 11.394915 2.708208 40 H 7.568736 5.763576 5.187618 15.010924 4.704396 41 H 7.498577 5.172828 5.592583 13.845868 4.699421 42 H 6.386846 3.221634 2.148615 13.041072 3.915774 43 H 3.348707 7.281849 8.626945 7.722481 5.747007 44 H 7.239609 2.096557 2.144263 12.325270 4.891236 45 H 4.094909 8.304096 9.957338 5.620079 7.044862 46 H 2.438928 6.065629 8.218502 5.636988 4.838894 47 H 5.828511 9.780629 11.619449 3.483766 8.844223 48 H 4.828559 7.985359 10.187798 3.483556 7.229839 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838908 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400713 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376860 22 C 3.901948 4.473671 6.137168 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919832 5.544279 6.993922 5.289853 3.574053 25 C 5.581895 3.464024 3.998322 6.491616 6.157094 26 C 6.148100 6.641912 8.275842 6.581893 4.716048 27 C 5.193693 5.855531 7.017861 5.293057 4.109099 28 C 7.334744 7.787294 9.377829 7.640358 5.960095 29 C 6.552062 7.126048 8.283795 6.557413 5.490807 30 C 7.512327 8.003235 9.385711 7.633647 6.287952 31 C 8.884029 9.332755 10.683541 8.931516 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161219 3.517204 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718252 3.897207 2.125164 3.560893 4.885709 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944644 2.859099 3.758266 6.230444 5.516781 43 H 4.933408 5.329756 7.130528 5.814568 3.485204 44 H 6.436098 4.443669 4.779951 7.212144 7.011176 45 H 6.334655 6.773634 8.533648 6.910546 4.843372 46 H 4.539810 5.299977 6.186309 4.506444 3.702073 47 H 8.272116 8.666215 10.353243 8.623415 6.853540 48 H 7.012048 7.590596 8.540719 6.864705 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182213 6.836633 4.138273 4.804062 22 C 6.631723 7.218612 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715249 1.466499 9.231321 9.083543 25 C 4.525752 4.135583 7.347432 5.119586 4.766201 26 C 9.090095 9.062553 2.502870 10.451017 10.430051 27 C 8.091891 7.500331 2.474429 9.379243 8.864559 28 C 10.282361 10.051921 3.768526 11.633219 11.429334 29 C 9.407752 8.663026 3.750569 10.676549 10.014249 30 C 10.429470 9.877700 4.258803 11.740393 11.245481 31 C 11.772346 11.092333 5.685475 13.067220 12.447941 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631031 5.440121 5.704010 34 H 2.948164 4.200766 4.651192 4.234478 5.202719 35 H 4.557805 3.782430 4.045014 5.573036 4.940564 36 H 3.381294 2.936642 5.318384 4.156241 3.786664 37 H 4.560106 4.568725 4.300795 5.513607 5.517178 38 H 3.949308 2.842514 4.895521 4.994761 4.151076 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353263 4.695439 7.065887 4.017488 5.210516 43 H 7.544069 8.250245 2.210291 8.889712 9.512423 44 H 5.393287 4.648543 8.085358 5.858486 5.160745 45 H 9.206274 9.448610 2.733142 10.574185 10.794250 46 H 7.338352 6.552776 2.660254 8.577073 7.901333 47 H 11.206770 11.074434 4.640916 12.568374 12.452178 48 H 9.750362 8.750799 4.615148 10.960733 10.063760 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761440 8.801034 0.000000 24 C 7.896412 2.531834 9.738136 0.000000 25 C 2.087146 7.657191 5.202293 8.122612 0.000000 26 C 8.912043 3.017879 11.033328 1.399100 9.211204 27 C 8.141535 3.764935 9.692200 1.398722 8.031994 28 C 9.995377 4.397608 12.129749 2.417551 10.092100 29 C 9.312532 4.943825 10.918385 2.418300 9.024106 30 C 10.181137 5.202204 12.082116 2.792497 10.010501 31 C 11.436410 6.605427 13.347034 4.219188 11.123823 32 H 4.767350 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780974 6.088320 4.662065 3.880037 34 H 2.642337 4.406319 5.187477 5.937528 4.126717 35 H 6.316092 4.846449 5.701641 4.826102 6.494156 36 H 5.972463 5.788611 4.296701 6.344171 6.424794 37 H 6.863820 4.692749 5.909590 5.329496 7.510077 38 H 3.744419 5.590421 5.040342 5.599566 3.221468 39 H 4.668060 7.182955 3.362987 7.318943 4.213304 40 H 4.589980 8.502923 2.156410 9.959659 5.817699 41 H 5.635147 9.353993 2.137023 9.740793 5.274014 42 H 1.077115 6.822368 4.895891 8.238495 3.143558 43 H 7.510344 1.076282 9.768393 2.937898 8.441033 44 H 3.128021 8.504405 5.727344 8.732621 1.077061 45 H 9.000526 2.719317 11.276711 2.156614 9.517913 46 H 7.565254 4.027255 8.792143 2.139464 7.353765 47 H 10.826334 5.055484 13.115515 3.397027 10.980778 48 H 9.686339 5.882192 11.069608 3.398077 9.185557 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060075 7.492660 8.367447 33 H 5.702880 5.016082 6.812679 6.247288 7.051875 34 H 6.926194 6.456199 8.163870 7.768201 8.539988 35 H 6.178241 4.575592 7.103728 5.757279 6.927355 36 H 7.654000 6.268850 8.694867 7.498356 8.630575 37 H 6.517119 5.458900 7.590490 6.699525 7.673554 38 H 6.893222 5.304897 7.759298 6.383263 7.540518 39 H 8.694845 6.926442 9.576412 7.997113 9.269965 40 H 11.122610 10.213019 12.353200 11.537622 12.547793 41 H 11.112819 9.388766 12.037315 10.458734 11.743649 42 H 9.189159 8.637629 10.351371 9.863709 10.662781 43 H 2.908288 4.307748 4.241277 5.305489 5.281415 44 H 9.824018 8.502559 10.603584 9.387001 10.406306 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370140 3.318767 0.000000 34 H 9.909979 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719848 4.512907 1.770738 37 H 8.970880 2.478189 4.894801 4.821658 1.768292 38 H 8.713375 4.021779 2.544920 3.482242 3.454397 39 H 10.416467 4.278499 4.487971 4.651809 3.448746 40 H 13.901058 4.516154 6.118426 4.701618 6.456064 41 H 12.881621 5.766061 6.551629 6.204165 5.486912 42 H 11.964033 4.685922 3.630336 2.540554 6.708127 43 H 6.614329 5.154682 4.596259 5.166210 5.904582 44 H 11.432375 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834525 5.858977 6.894104 6.664575 46 H 4.584599 5.546140 4.578406 5.999201 3.685720 47 H 2.667719 8.937572 7.673773 8.976739 8.131238 48 H 2.667347 8.015247 6.766841 8.330715 5.952908 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609046 2.381089 0.000000 40 H 4.977729 6.181755 5.966492 4.938706 0.000000 41 H 4.436612 6.201639 4.705819 2.493312 4.286128 42 H 6.206946 6.988942 4.556934 5.337546 4.233845 43 H 6.830305 5.665774 6.565505 8.234413 9.341152 44 H 7.102116 8.264601 3.738351 4.569099 6.585328 45 H 7.989543 6.769650 7.381957 9.192500 11.158734 46 H 5.410869 4.803158 4.449756 5.924768 9.460698 47 H 9.690130 8.521486 8.766993 10.624904 13.251728 48 H 7.718261 7.075715 6.508763 7.981340 11.877496 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392871 7.468864 0.000000 44 H 5.468295 4.156283 9.291926 0.000000 45 H 11.550387 9.158367 2.244354 10.207837 0.000000 46 H 8.378441 8.120538 4.776500 7.796966 4.282069 47 H 13.082081 11.137502 4.688857 11.499846 2.448299 48 H 10.402237 10.322539 6.323704 9.440441 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900748 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064306573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666144526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3340 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000633 -0.000003132 -0.000002040 2 9 0.000000409 -0.000003356 -0.000000762 3 9 0.000000121 0.000000012 -0.000000532 4 8 -0.000000254 0.000001433 0.000000591 5 7 -0.000000475 -0.000001739 0.000002903 6 7 0.000000290 0.000000199 -0.000001370 7 7 -0.000000975 -0.000000236 0.000003942 8 7 -0.000000881 -0.000002052 0.000004989 9 7 -0.000000418 0.000004832 0.000000378 10 6 0.000000031 -0.000000304 0.000000074 11 6 0.000000461 -0.000000631 -0.000001833 12 6 -0.000000130 -0.000001796 0.000001389 13 6 0.000000106 -0.000000199 -0.000000134 14 6 0.000000587 0.000001020 -0.000003061 15 6 0.000000436 -0.000001144 -0.000001754 16 6 0.000000227 -0.000001716 -0.000000565 17 6 -0.000000150 0.000001400 0.000000116 18 6 0.000000355 -0.000000624 -0.000001269 19 6 0.000000167 -0.000001704 -0.000000763 20 6 -0.000000114 0.000001492 0.000000039 21 6 -0.000000582 -0.000002979 0.000003667 22 6 0.000000571 -0.000002574 -0.000001703 23 6 0.000000145 -0.000000059 -0.000000350 24 6 0.000000130 0.000000496 -0.000000995 25 6 -0.000001079 -0.000000532 0.000005205 26 6 0.000000276 -0.000000195 -0.000001063 27 6 -0.000000050 0.000002340 -0.000000543 28 6 0.000000074 0.000000898 -0.000000691 29 6 -0.000000187 0.000003462 -0.000000235 30 6 -0.000000118 0.000002736 -0.000000209 31 6 -0.000000229 0.000003891 0.000000051 32 1 0.000000630 -0.000001818 -0.000002362 33 1 -0.000000254 -0.000001640 0.000001644 34 1 0.000000032 -0.000003174 0.000000804 35 1 0.000000421 0.000002210 -0.000002604 36 1 0.000000587 0.000001325 -0.000003199 37 1 0.000000916 0.000000717 -0.000004427 38 1 -0.000000501 0.000001427 0.000001878 39 1 -0.000000263 0.000002606 0.000000467 40 1 0.000000438 -0.000002915 -0.000001007 41 1 -0.000000235 0.000002759 0.000000253 42 1 -0.000000432 -0.000004238 0.000003126 43 1 0.000000585 -0.000003420 -0.000001712 44 1 -0.000001379 0.000000427 0.000006225 45 1 0.000000394 -0.000001623 -0.000001335 46 1 -0.000000089 0.000002876 -0.000000557 47 1 0.000000118 0.000000354 -0.000000737 48 1 -0.000000344 0.000004886 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006225 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000028 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -2.86D-11 DEPred=-1.11D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-1.50451394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07005 0.00000 0.00000 0.00004 0.00004 -3.07001 D90 0.07125 0.00000 0.00000 0.00004 0.00004 0.07128 D91 0.07354 0.00000 0.00000 0.00004 0.00004 0.07358 D92 -3.06835 0.00000 0.00000 0.00004 0.00004 -3.06831 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.468442D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564436 2.599782 2 9 0 -3.557544 -0.955187 1.729971 3 9 0 -6.923254 -0.957184 -1.512642 4 8 0 -0.782794 0.323007 -1.210288 5 7 0 -2.190471 1.985943 0.815530 6 7 0 1.565187 -1.041342 0.233712 7 7 0 -1.982635 2.729245 -0.292333 8 7 0 -3.806285 3.454643 0.810985 9 7 0 8.666995 0.761057 -1.745554 10 6 0 -1.503976 -0.181574 -0.113331 11 6 0 -0.863020 -1.542985 0.272756 12 6 0 -1.380915 0.814007 1.059672 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470722 -0.935630 15 6 0 0.493435 -1.360967 0.887051 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407207 -0.213352 -1.795957 18 6 0 2.658348 -0.932585 1.061963 19 6 0 -5.260548 -0.969033 0.133876 20 6 0 -4.733949 -0.399458 -2.159453 21 6 0 -3.286268 2.421633 1.449535 22 6 0 2.399022 -1.179766 2.382816 23 6 0 -5.637144 -0.774504 -1.182857 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976676 3.597026 -0.247164 26 6 0 5.120966 -0.528745 1.253747 27 6 0 4.036972 -0.265412 -0.881507 28 6 0 6.333026 -0.185324 0.687626 29 6 0 5.244334 0.078629 -1.459324 30 6 0 6.401068 0.120854 -0.675769 31 6 0 7.651081 0.474208 -1.265734 32 1 0 -1.516355 -1.984670 1.025803 33 1 0 -0.338584 1.115785 1.145172 34 1 0 -1.705198 0.377045 1.998914 35 1 0 -0.101486 -2.047697 -1.677013 36 1 0 -1.756172 -2.607094 -1.386149 37 1 0 -0.393836 -3.444395 -0.632684 38 1 0 -1.026780 1.259130 -1.300736 39 1 0 -2.679451 0.074508 -2.539659 40 1 0 -5.971760 -1.258703 0.891676 41 1 0 -5.066919 -0.258378 -3.176678 42 1 0 -3.653705 1.967997 2.354731 43 1 0 3.073734 -1.158491 3.221085 44 1 0 -3.098680 4.356353 -1.001217 45 1 0 5.086048 -0.768904 2.306771 46 1 0 3.137215 -0.299659 -1.477139 47 1 0 7.227849 -0.154859 1.291975 48 1 0 5.298182 0.315281 -2.512067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518679 4.240064 6.279773 0.000000 5 N 4.941232 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075646 4.858800 7 N 5.852295 4.488328 6.283997 2.841169 1.350205 8 N 7.008616 4.511431 5.880387 4.799394 2.183564 9 N 9.328493 12.824356 15.686378 9.475068 11.222480 10 C 3.786671 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543404 2.883931 6.361716 2.398239 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822548 14 C 3.954059 4.140964 6.358526 2.807209 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210165 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921506 4.310580 5.664767 19 C 6.520915 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785907 3.399287 5.780879 4.212633 1.338865 22 C 1.710317 5.996442 10.105888 5.029183 5.791507 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066764 5.110332 6.666035 25 C 6.972043 4.996910 6.157738 4.057084 2.083992 26 C 4.692397 8.702021 12.365262 6.453785 7.744211 27 C 4.963131 8.060538 11.000155 4.866670 6.835904 28 C 6.063433 9.975096 13.459788 7.382099 8.796634 29 C 6.277311 9.418781 12.211713 6.037219 8.005569 30 C 6.748423 10.301427 13.394031 7.206556 8.917235 31 C 8.171207 11.689768 14.646538 8.435412 10.172175 32 H 2.788452 2.392100 6.060857 3.295996 4.032917 33 H 3.236871 3.872030 7.397232 2.524681 2.072517 34 H 3.184689 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974480 6.910336 2.510428 5.181397 36 H 4.820705 3.960296 5.425582 3.092553 5.111947 37 H 3.909466 4.667691 7.042289 3.831217 5.900321 38 H 5.131455 4.526936 6.302805 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938943 2.573578 2.603267 5.817682 4.983139 41 H 8.298888 5.180633 2.589078 4.749570 5.408202 42 H 5.648166 2.990749 5.848351 4.863896 2.123798 43 H 2.442510 6.799897 11.062932 6.058441 6.586806 44 H 7.925273 5.990193 6.566780 4.655633 3.121579 45 H 4.421379 8.664818 12.603440 6.928585 7.922166 46 H 4.892388 7.452185 10.081995 3.978114 6.234143 47 H 6.760358 10.823912 14.448644 8.405956 9.670305 48 H 7.097904 9.901154 12.328078 6.218759 8.363249 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028502 2.251491 0.000000 9 N 7.589585 10.927042 13.014377 0.000000 10 C 3.206151 2.955338 4.401938 10.344146 0.000000 11 C 2.479790 4.452506 5.824841 10.010163 1.553489 12 C 3.578274 2.420356 3.594054 10.432286 1.543457 13 C 4.636126 3.281043 4.147213 11.760321 1.526419 14 C 2.980712 5.377087 6.881301 10.012107 2.539390 15 C 1.295247 4.924602 6.456274 8.845375 2.526140 16 C 5.505317 4.074046 4.245519 12.877027 2.557949 17 C 5.434134 3.598495 4.517698 12.113561 2.540576 18 C 1.375802 6.064804 7.816792 6.845028 4.389792 19 C 6.826848 4.960204 4.705556 14.159870 3.846171 20 C 6.768926 4.565593 4.953600 13.457466 3.829727 21 C 6.083342 2.197314 1.321087 12.483854 3.520767 22 C 2.309349 6.452574 7.902799 7.752271 4.739254 23 C 7.345164 5.140498 5.021268 14.397324 4.310281 24 C 2.448498 6.838575 8.750979 5.378753 5.505858 25 C 6.509549 1.320303 1.352110 12.077374 4.057656 26 C 3.734541 7.966556 9.785664 4.820136 6.773426 27 C 2.820550 6.749131 8.844208 4.820511 5.594571 28 C 4.865295 8.865961 10.773588 3.501916 7.877826 29 C 4.202003 7.785674 9.922977 3.501749 6.886152 30 C 5.056046 8.788470 10.840417 2.586257 7.930796 31 C 6.448514 9.941890 12.019441 1.159565 9.250576 32 H 3.318611 4.916899 5.905595 10.905047 2.132823 33 H 3.017997 2.715250 4.196056 9.464808 2.150606 34 H 3.977836 3.295395 3.911182 11.034078 2.194111 35 H 2.727896 5.317446 7.084589 9.207608 2.809714 36 H 4.013347 5.451994 6.765724 10.959745 2.750785 37 H 3.219173 6.383882 7.831073 10.051018 3.485418 38 H 3.790118 2.022813 4.123747 9.716749 1.926986 39 H 5.191692 3.547344 4.891000 11.394902 2.708207 40 H 7.568734 5.763569 5.187622 15.010915 4.704396 41 H 7.498574 5.172827 5.592601 13.845857 4.699421 42 H 6.386837 3.221634 2.148615 13.041038 3.915778 43 H 3.348707 7.281859 8.626948 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325230 4.891237 45 H 4.094907 8.304136 9.957374 5.620079 7.044875 46 H 2.438929 6.065549 8.218423 5.636988 4.838860 47 H 5.828509 9.780650 11.619465 3.483766 8.844228 48 H 4.828559 7.985283 10.187717 3.483556 7.229810 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432145 5.994423 5.376859 22 C 3.901949 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544269 6.993917 5.289855 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641920 8.275844 6.581886 4.716047 27 C 5.193692 5.855495 7.017844 5.293073 4.109098 28 C 7.334742 7.787295 9.377829 7.640353 5.960094 29 C 6.552061 7.126012 8.283778 6.557428 5.490806 30 C 7.512326 8.003216 9.385702 7.633652 6.287951 31 C 8.884027 9.332734 10.683530 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587627 5.716930 3.413998 5.323681 6.974750 42 H 4.944647 2.859099 3.758275 6.230449 5.516780 43 H 4.933408 5.329761 7.130531 5.814565 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334653 6.773660 8.533658 6.910530 4.843370 46 H 4.539809 5.299920 6.186283 4.506472 3.702072 47 H 8.272114 8.666227 10.353248 8.623405 6.853539 48 H 7.012047 7.590546 8.540695 6.864728 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410763 4.182223 6.836626 4.138279 4.804074 22 C 6.631725 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715244 1.466499 9.231318 9.083539 25 C 4.525751 4.135589 7.347427 5.119585 4.766208 26 C 9.090098 9.062555 2.502870 10.451019 10.430053 27 C 8.091877 7.500314 2.474429 9.379230 8.864545 28 C 10.282361 10.051920 3.768525 11.633219 11.429333 29 C 9.407736 8.663009 3.750569 10.676536 10.014233 30 C 10.429461 9.877690 4.258802 11.740386 11.245472 31 C 11.772337 11.092321 5.685474 13.067211 12.447931 32 H 2.762487 3.830824 4.305385 3.980708 4.797047 33 H 4.117811 4.453458 3.631025 5.440120 5.704010 34 H 2.948164 4.200767 4.651187 4.234478 5.202721 35 H 4.557806 3.782427 4.045016 5.573038 4.940562 36 H 3.381297 2.936641 5.318385 4.156245 3.786663 37 H 4.560110 4.568724 4.300796 5.513612 5.517177 38 H 3.949306 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353270 4.695451 7.065878 4.017498 5.210530 43 H 7.544072 8.250247 2.210291 8.889714 9.512425 44 H 5.393285 4.648549 8.085354 5.858485 5.160751 45 H 9.206284 9.448618 2.733142 10.574194 10.794257 46 H 7.338330 6.552751 2.660253 8.577053 7.901312 47 H 11.206775 11.074437 4.640916 12.568378 12.452180 48 H 9.750340 8.750775 4.615147 10.960714 10.063739 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761449 8.801035 0.000000 24 C 7.896396 2.531834 9.738133 0.000000 25 C 2.087146 7.657197 5.202296 8.122598 0.000000 26 C 8.912051 3.017881 11.033330 1.399100 9.211218 27 C 8.141487 3.764934 9.692187 1.398722 8.031941 28 C 9.995377 4.397609 12.129749 2.417550 10.092104 29 C 9.312481 4.943824 10.918371 2.418300 9.024048 30 C 10.181109 5.202204 12.082108 2.792497 10.010472 31 C 11.436378 6.605427 13.347024 4.219188 11.123789 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780979 6.088320 4.662052 3.880037 34 H 2.642336 4.406321 5.187478 5.937518 4.126717 35 H 6.316094 4.846448 5.701641 4.826105 6.494157 36 H 5.972470 5.788610 4.296703 6.344174 6.424798 37 H 6.863824 4.692744 5.909592 5.329501 7.510079 38 H 3.744421 5.590428 5.040339 5.599560 3.221470 39 H 4.668071 7.182956 3.362987 7.318938 4.213313 40 H 4.589984 8.502925 2.156410 9.959656 5.817696 41 H 5.635160 9.353994 2.137022 9.740788 5.274022 42 H 1.077115 6.822368 4.895904 8.238479 3.143558 43 H 7.510346 1.076282 9.768395 2.937898 8.441039 44 H 3.128021 8.504412 5.727346 8.732608 1.077061 45 H 9.000559 2.719319 11.276718 2.156613 9.517954 46 H 7.565182 4.027253 8.792124 2.139464 7.353683 47 H 10.826348 5.055486 13.115517 3.397027 10.980798 48 H 9.686269 5.882191 11.069588 3.398077 9.185473 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702890 5.016037 6.812681 6.247245 7.051853 34 H 6.926200 6.456167 8.163870 7.768169 8.539971 35 H 6.178235 4.575609 7.103724 5.757295 6.927360 36 H 7.653994 6.268863 8.694863 7.498369 8.630579 37 H 6.517107 5.458928 7.590483 6.699552 7.673563 38 H 6.893233 5.304862 7.759302 6.383228 7.540502 39 H 8.694847 6.926424 9.576410 7.997094 9.269955 40 H 11.122613 10.213007 12.353200 11.537609 12.547786 41 H 11.112820 9.388753 12.037314 10.458719 11.743640 42 H 9.189164 8.637584 10.351368 9.863662 10.662754 43 H 2.908291 4.307746 4.241279 5.305487 5.281415 44 H 9.824033 8.502504 10.603589 9.386941 10.406276 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370116 3.318767 0.000000 34 H 9.909960 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478190 4.894799 4.821658 1.768292 38 H 8.713357 4.021779 2.544922 3.482243 3.454396 39 H 10.416455 4.278496 4.487972 4.651811 3.448741 40 H 13.901050 4.516155 6.118425 4.701617 6.456066 41 H 12.881611 5.766059 6.551630 6.204167 5.486909 42 H 11.964002 4.685925 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596266 5.166214 5.904581 44 H 11.432339 6.842598 4.767221 5.174695 7.102938 45 H 4.570285 6.834522 5.859010 6.894128 6.664560 46 H 4.584599 5.546142 4.578337 5.999153 3.685752 47 H 2.667719 8.937570 7.673787 8.976749 8.131229 48 H 2.667347 8.015249 6.766782 8.330672 5.952931 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061703 4.609042 2.381088 0.000000 40 H 4.977733 6.181760 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206954 6.988947 4.556936 5.337558 4.233853 43 H 6.830303 5.665769 6.565513 8.234415 9.341154 44 H 7.102120 8.264603 3.738352 4.569109 6.585324 45 H 7.989529 6.769622 7.381984 9.192508 11.158742 46 H 5.410893 4.803205 4.449696 5.924741 9.460680 47 H 9.690121 8.521470 8.767007 10.624906 13.251732 48 H 7.718282 7.075755 6.508711 7.981313 11.877478 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392872 7.468864 0.000000 44 H 5.468304 4.156283 9.291934 0.000000 45 H 11.550393 9.158395 2.244361 10.207880 0.000000 46 H 8.378421 8.120473 4.776497 7.796880 4.282069 47 H 13.082083 11.137513 4.688860 11.499869 2.448300 48 H 10.402216 10.322474 6.323702 9.440351 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068028499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669866496 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000679 -0.000003354 -0.000001998 2 9 0.000000396 -0.000003324 -0.000000886 3 9 0.000000102 0.000000005 -0.000000523 4 8 -0.000000206 0.000001332 0.000000662 5 7 -0.000000623 -0.000001703 0.000003067 6 7 0.000000292 0.000000077 -0.000001425 7 7 -0.000000720 -0.000000159 0.000003913 8 7 -0.000001026 -0.000002349 0.000005168 9 7 -0.000000399 0.000004814 0.000000369 10 6 -0.000000001 -0.000000276 -0.000000015 11 6 0.000000431 -0.000000627 -0.000001870 12 6 -0.000000193 -0.000001841 0.000001302 13 6 -0.000000016 -0.000000231 -0.000000115 14 6 0.000000614 0.000001020 -0.000003114 15 6 0.000000457 -0.000000955 -0.000001701 16 6 0.000000245 -0.000001745 -0.000000526 17 6 -0.000000107 0.000001404 0.000000178 18 6 0.000000310 -0.000000678 -0.000001421 19 6 0.000000348 -0.000001705 -0.000000629 20 6 -0.000000096 0.000001514 0.000000004 21 6 -0.000000605 -0.000002798 0.000003642 22 6 0.000000481 -0.000002417 -0.000001595 23 6 0.000000046 -0.000000062 -0.000000425 24 6 0.000000237 0.000000503 -0.000000982 25 6 -0.000001077 -0.000000515 0.000005181 26 6 0.000000198 -0.000000198 -0.000000994 27 6 -0.000000010 0.000002329 -0.000000620 28 6 0.000000093 0.000000917 -0.000000666 29 6 -0.000000178 0.000003444 -0.000000232 30 6 -0.000000135 0.000002752 -0.000000349 31 6 -0.000000305 0.000003897 0.000000096 32 1 0.000000641 -0.000001806 -0.000002388 33 1 -0.000000241 -0.000001621 0.000001651 34 1 0.000000050 -0.000003150 0.000000768 35 1 0.000000405 0.000002188 -0.000002572 36 1 0.000000613 0.000001339 -0.000003174 37 1 0.000000906 0.000000728 -0.000004419 38 1 -0.000000516 0.000001436 0.000001921 39 1 -0.000000286 0.000002602 0.000000471 40 1 0.000000399 -0.000002925 -0.000001016 41 1 -0.000000240 0.000002765 0.000000228 42 1 -0.000000342 -0.000004161 0.000003022 43 1 0.000000602 -0.000003404 -0.000001668 44 1 -0.000001376 0.000000444 0.000006193 45 1 0.000000405 -0.000001594 -0.000001360 46 1 -0.000000060 0.000002859 -0.000000540 47 1 0.000000149 0.000000371 -0.000000703 48 1 -0.000000343 0.000004857 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006193 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000028 Search for a local minimum. Step number 223 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= 2.96D-11 DEPred=-7.47D-12 R=-3.96D+00 Trust test=-3.96D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.58428833D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 0.00000 -0.00004 -0.00004 -3.07005 D90 0.07128 -0.00000 0.00000 -0.00004 -0.00004 0.07124 D91 0.07358 -0.00000 0.00000 -0.00004 -0.00004 0.07353 D92 -3.06831 -0.00000 0.00000 -0.00004 -0.00004 -3.06836 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-8.967653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564426 2.599776 2 9 0 -3.557542 -0.955205 1.729966 3 9 0 -6.923253 -0.957185 -1.512646 4 8 0 -0.782797 0.323023 -1.210282 5 7 0 -2.190481 1.985942 0.815546 6 7 0 1.565190 -1.041340 0.233705 7 7 0 -1.982644 2.729254 -0.292311 8 7 0 -3.806306 3.454629 0.811002 9 7 0 8.667011 0.761021 -1.745555 10 6 0 -1.503978 -0.181567 -0.113329 11 6 0 -0.863018 -1.542979 0.272748 12 6 0 -1.380921 0.814006 1.059680 13 6 0 -2.968598 -0.394082 -0.487067 14 6 0 -0.774500 -2.470707 -0.935644 15 6 0 0.493437 -1.360961 0.887044 16 6 0 -3.929607 -0.773109 0.443005 17 6 0 -3.407209 -0.213337 -1.795955 18 6 0 2.658350 -0.932579 1.061958 19 6 0 -5.260546 -0.969043 0.133870 20 6 0 -4.733951 -0.399443 -2.159452 21 6 0 -3.286285 2.421619 1.449548 22 6 0 2.399022 -1.179754 2.382811 23 6 0 -5.637144 -0.774504 -1.182860 24 6 0 3.955754 -0.572924 0.480569 25 6 0 -2.976691 3.597027 -0.247140 26 6 0 5.120960 -0.528696 1.253756 27 6 0 4.036990 -0.265469 -0.881523 28 6 0 6.333023 -0.185284 0.687636 29 6 0 5.244355 0.078564 -1.459340 30 6 0 6.401078 0.120836 -0.675772 31 6 0 7.651094 0.474181 -1.265736 32 1 0 -1.516351 -1.984671 1.025792 33 1 0 -0.338592 1.115787 1.145184 34 1 0 -1.705203 0.377037 1.998919 35 1 0 -0.101482 -2.047676 -1.677024 36 1 0 -1.756167 -2.607078 -1.386164 37 1 0 -0.393830 -3.444381 -0.632705 38 1 0 -1.026783 1.259147 -1.300723 39 1 0 -2.679455 0.074534 -2.539655 40 1 0 -5.971758 -1.258724 0.891668 41 1 0 -5.066921 -0.258355 -3.176677 42 1 0 -3.653723 1.967974 2.354739 43 1 0 3.073733 -1.158479 3.221081 44 1 0 -3.098696 4.356359 -1.001188 45 1 0 5.086032 -0.768807 2.306790 46 1 0 3.137241 -0.299752 -1.477165 47 1 0 7.227838 -0.154781 1.291995 48 1 0 5.298213 0.315170 -2.512093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433317 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941222 3.369773 6.040001 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075651 4.858811 7 N 5.852283 4.488334 6.284001 2.841171 1.350205 8 N 7.008607 4.511431 5.880375 4.799391 2.183564 9 N 9.328493 12.824367 15.686389 9.475085 11.222513 10 C 3.786665 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543394 2.883933 6.361716 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140960 6.358525 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197010 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664772 19 C 6.520912 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785899 3.399288 5.780869 4.212630 1.338865 22 C 1.710317 5.996440 10.105886 5.029178 5.791501 23 C 7.462298 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066768 5.110339 6.666048 25 C 6.972032 4.996914 6.157735 4.057082 2.083992 26 C 4.692396 8.702017 12.365260 6.453779 7.744198 27 C 4.963132 8.060554 11.000169 4.866698 6.835955 28 C 6.063432 9.975095 13.459789 7.382098 8.796630 29 C 6.277313 9.418797 12.211728 6.037247 8.005621 30 C 6.748423 10.301435 13.394040 7.206570 8.917261 31 C 8.171208 11.689778 14.646548 8.435428 10.172205 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236859 3.872031 7.397232 2.524681 2.072516 34 H 3.184679 2.297469 6.429563 3.339570 2.055345 35 H 4.386796 4.974477 6.910336 2.510428 5.181399 36 H 4.820709 3.960291 5.425581 3.092552 5.111946 37 H 3.909475 4.667685 7.042287 3.831217 5.900321 38 H 5.131445 4.526938 6.302808 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329440 3.892293 40 H 6.938940 2.573578 2.603267 5.817683 4.983142 41 H 8.298887 5.180634 2.589078 4.749571 5.408199 42 H 5.648159 2.990747 5.848337 4.863893 2.123798 43 H 2.442509 6.799894 11.062930 6.058436 6.586800 44 H 7.925262 5.990197 6.566778 4.655632 3.121579 45 H 4.421377 8.664805 12.603432 6.928567 7.922126 46 H 4.892391 7.452210 10.082014 3.978162 6.234223 47 H 6.760356 10.823905 14.448641 8.405948 9.670286 48 H 7.097906 9.901178 12.328099 6.218798 8.363324 6 7 8 9 10 6 N 0.000000 7 N 5.203960 0.000000 8 N 7.028512 2.251491 0.000000 9 N 7.589587 10.927077 13.014420 0.000000 10 C 3.206156 2.955339 4.401934 10.344160 0.000000 11 C 2.479790 4.452508 5.824839 10.010165 1.553489 12 C 3.578284 2.420356 3.594053 10.432310 1.543457 13 C 4.636129 3.281046 4.147205 11.760334 1.526419 14 C 2.980708 5.377089 6.881296 10.012100 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245514 12.877039 2.557949 17 C 5.434139 3.598496 4.517685 12.113575 2.540576 18 C 1.375802 6.064807 7.816799 6.845028 4.389795 19 C 6.826850 4.960209 4.705550 14.159881 3.846171 20 C 6.768930 4.565595 4.953585 13.457480 3.829727 21 C 6.083352 2.197314 1.321087 12.483892 3.520764 22 C 2.309349 6.452566 7.902796 7.752271 4.739251 23 C 7.345167 5.140502 5.021257 14.397336 4.310282 24 C 2.448499 6.838588 8.750996 5.378753 5.505865 25 C 6.509558 1.320303 1.352110 12.077416 4.057654 26 C 3.734543 7.966539 9.785652 4.820136 6.773421 27 C 2.820550 6.749187 8.844267 4.820511 5.594594 28 C 4.865297 8.865954 10.773587 3.501916 7.877826 29 C 4.202004 7.785732 9.923040 3.501749 6.886175 30 C 5.056047 8.788497 10.840450 2.586257 7.930808 31 C 6.448515 9.941922 12.019481 1.159565 9.250589 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018009 2.715248 4.196058 9.464835 2.150607 34 H 3.977845 3.295395 3.911182 11.034100 2.194111 35 H 2.727892 5.317448 7.084586 9.207603 2.809715 36 H 4.013343 5.451995 6.765715 10.959740 2.750784 37 H 3.219166 6.383883 7.831068 10.051004 3.485418 38 H 3.790124 2.022814 4.123745 9.716772 1.926986 39 H 5.191697 3.547342 4.890985 11.394917 2.708208 40 H 7.568736 5.763576 5.187619 15.010925 4.704396 41 H 7.498578 5.172827 5.592583 13.845870 4.699421 42 H 6.386847 3.221634 2.148615 13.041075 3.915774 43 H 3.348707 7.281849 8.626945 7.722481 5.747007 44 H 7.239610 2.096557 2.144263 12.325275 4.891236 45 H 4.094909 8.304091 9.957332 5.620079 7.044861 46 H 2.438928 6.065639 8.218511 5.636988 4.838898 47 H 5.828511 9.780626 11.619446 3.483766 8.844222 48 H 4.828559 7.985368 10.187808 3.483556 7.229842 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065129 1.390048 3.838908 4.483978 17 C 3.538416 3.649100 1.392205 3.573096 4.871403 18 C 3.659983 4.400713 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376860 22 C 3.901948 4.473670 6.137168 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544280 6.993923 5.289853 3.574053 25 C 5.581895 3.464024 3.998322 6.491616 6.157094 26 C 6.148101 6.641911 8.275841 6.581895 4.716048 27 C 5.193693 5.855535 7.017863 5.293056 4.109099 28 C 7.334744 7.787293 9.377829 7.640359 5.960095 29 C 6.552063 7.126052 8.283798 6.557412 5.490807 30 C 7.512327 8.003237 9.385712 7.633646 6.287952 31 C 8.884029 9.332756 10.683542 8.931515 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944645 2.859099 3.758266 6.230444 5.516781 43 H 4.933407 5.329755 7.130528 5.814568 3.485204 44 H 6.436098 4.443669 4.779951 7.212144 7.011177 45 H 6.334656 6.773630 8.533647 6.910549 4.843372 46 H 4.539810 5.299984 6.186313 4.506441 3.702073 47 H 8.272116 8.666213 10.353243 8.623416 6.853540 48 H 7.012048 7.590602 8.540722 6.864703 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182213 6.836634 4.138273 4.804062 22 C 6.631723 7.218612 1.368576 7.985682 8.492370 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887990 7.715250 1.466499 9.231322 9.083544 25 C 4.525752 4.135582 7.347432 5.119586 4.766201 26 C 9.090094 9.062552 2.502870 10.451016 10.430051 27 C 8.091893 7.500333 2.474430 9.379244 8.864561 28 C 10.282361 10.051921 3.768526 11.633219 11.429334 29 C 9.407754 8.663029 3.750569 10.676551 10.014251 30 C 10.429470 9.877701 4.258803 11.740394 11.245482 31 C 11.772347 11.092334 5.685475 13.067221 12.447943 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631032 5.440121 5.704010 34 H 2.948164 4.200766 4.651193 4.234478 5.202719 35 H 4.557805 3.782429 4.045014 5.573036 4.940564 36 H 3.381293 2.936642 5.318384 4.156241 3.786664 37 H 4.560106 4.568725 4.300795 5.513607 5.517178 38 H 3.949308 2.842514 4.895521 4.994761 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353263 4.695439 7.065887 4.017488 5.210516 43 H 7.544069 8.250245 2.210291 8.889711 9.512423 44 H 5.393287 4.648543 8.085359 5.858486 5.160745 45 H 9.206272 9.448609 2.733142 10.574184 10.794249 46 H 7.338355 6.552779 2.660254 8.577075 7.901336 47 H 11.206769 11.074434 4.640916 12.568374 12.452178 48 H 9.750365 8.750802 4.615148 10.960736 10.063764 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761440 8.801034 0.000000 24 C 7.896413 2.531834 9.738137 0.000000 25 C 2.087146 7.657191 5.202293 8.122613 0.000000 26 C 8.912041 3.017879 11.033328 1.399100 9.211202 27 C 8.141541 3.764935 9.692202 1.398722 8.032001 28 C 9.995376 4.397608 12.129749 2.417551 10.092099 29 C 9.312537 4.943825 10.918387 2.418300 9.024113 30 C 10.181139 5.202204 12.082117 2.792497 10.010504 31 C 11.436413 6.605427 13.347035 4.219188 11.123827 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780973 6.088320 4.662066 3.880037 34 H 2.642337 4.406318 5.187477 5.937529 4.126717 35 H 6.316092 4.846450 5.701641 4.826102 6.494156 36 H 5.972464 5.788611 4.296701 6.344171 6.424794 37 H 6.863821 4.692749 5.909590 5.329495 7.510077 38 H 3.744419 5.590420 5.040342 5.599568 3.221469 39 H 4.668060 7.182955 3.362987 7.318944 4.213303 40 H 4.589981 8.502923 2.156410 9.959659 5.817699 41 H 5.635147 9.353993 2.137023 9.740793 5.274013 42 H 1.077115 6.822368 4.895891 8.238496 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441032 44 H 3.128021 8.504405 5.727344 8.732623 1.077061 45 H 9.000521 2.719316 11.276710 2.156614 9.517908 46 H 7.565262 4.027256 8.792146 2.139464 7.353776 47 H 10.826331 5.055483 13.115514 3.397027 10.980775 48 H 9.686347 5.882193 11.069610 3.398077 9.185567 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060075 7.492660 8.367447 33 H 5.702878 5.016086 6.812678 6.247293 7.051876 34 H 6.926192 6.456202 8.163869 7.768204 8.539989 35 H 6.178242 4.575591 7.103730 5.757278 6.927355 36 H 7.654001 6.268848 8.694868 7.498355 8.630575 37 H 6.517121 5.458897 7.590491 6.699522 7.673553 38 H 6.893221 5.304901 7.759298 6.383268 7.540520 39 H 8.694845 6.926444 9.576412 7.997115 9.269967 40 H 11.122610 10.213021 12.353199 11.537623 12.547794 41 H 11.112819 9.388768 12.037316 10.458736 11.743650 42 H 9.189156 8.637634 10.351369 9.863714 10.662783 43 H 2.908288 4.307748 4.241276 5.305489 5.281415 44 H 9.824016 8.502566 10.603583 9.387009 10.406309 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370142 3.318767 0.000000 34 H 9.909981 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719848 4.512907 1.770738 37 H 8.970879 2.478189 4.894801 4.821658 1.768292 38 H 8.713378 4.021779 2.544920 3.482242 3.454397 39 H 10.416469 4.278499 4.487971 4.651809 3.448746 40 H 13.901059 4.516153 6.118426 4.701617 6.456064 41 H 12.881623 5.766061 6.551629 6.204165 5.486912 42 H 11.964036 4.685922 3.630336 2.540554 6.708127 43 H 6.614329 5.154682 4.596259 5.166209 5.904582 44 H 11.432379 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858973 6.894100 6.664577 46 H 4.584599 5.546139 4.578414 5.999206 3.685717 47 H 2.667719 8.937572 7.673770 8.976737 8.131240 48 H 2.667347 8.015247 6.766847 8.330720 5.952906 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609046 2.381089 0.000000 40 H 4.977729 6.181755 5.966492 4.938706 0.000000 41 H 4.436612 6.201640 4.705819 2.493312 4.286128 42 H 6.206946 6.988942 4.556934 5.337546 4.233845 43 H 6.830305 5.665775 6.565505 8.234413 9.341151 44 H 7.102116 8.264601 3.738351 4.569099 6.585328 45 H 7.989545 6.769654 7.381955 9.192499 11.158732 46 H 5.410866 4.803152 4.449764 5.924772 9.460701 47 H 9.690131 8.521488 8.766992 10.624904 13.251727 48 H 7.718259 7.075710 6.508770 7.981344 11.877499 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392871 7.468863 0.000000 44 H 5.468295 4.156283 9.291925 0.000000 45 H 11.550386 9.158362 2.244353 10.207831 0.000000 46 H 8.378444 8.120546 4.776501 7.796976 4.282069 47 H 13.082081 11.137499 4.688856 11.499843 2.448299 48 H 10.402241 10.322547 6.323704 9.440452 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900748 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063801456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665639412 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2263. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2263. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000625 -0.000003141 -0.000002041 2 9 0.000000408 -0.000003355 -0.000000759 3 9 0.000000117 0.000000011 -0.000000531 4 8 -0.000000249 0.000001433 0.000000604 5 7 -0.000000441 -0.000001757 0.000002892 6 7 0.000000294 0.000000197 -0.000001361 7 7 -0.000000973 -0.000000216 0.000003973 8 7 -0.000000869 -0.000002016 0.000004983 9 7 -0.000000417 0.000004833 0.000000377 10 6 0.000000019 -0.000000305 0.000000068 11 6 0.000000457 -0.000000617 -0.000001831 12 6 -0.000000134 -0.000001799 0.000001381 13 6 0.000000096 -0.000000199 -0.000000147 14 6 0.000000590 0.000001017 -0.000003067 15 6 0.000000439 -0.000001146 -0.000001754 16 6 0.000000238 -0.000001713 -0.000000575 17 6 -0.000000145 0.000001399 0.000000133 18 6 0.000000358 -0.000000622 -0.000001287 19 6 0.000000170 -0.000001706 -0.000000751 20 6 -0.000000110 0.000001493 0.000000039 21 6 -0.000000590 -0.000002980 0.000003653 22 6 0.000000572 -0.000002568 -0.000001710 23 6 0.000000140 -0.000000057 -0.000000366 24 6 0.000000127 0.000000493 -0.000000987 25 6 -0.000001110 -0.000000554 0.000005190 26 6 0.000000273 -0.000000195 -0.000001066 27 6 -0.000000054 0.000002338 -0.000000542 28 6 0.000000077 0.000000901 -0.000000702 29 6 -0.000000175 0.000003462 -0.000000230 30 6 -0.000000115 0.000002736 -0.000000208 31 6 -0.000000241 0.000003888 0.000000059 32 1 0.000000633 -0.000001817 -0.000002364 33 1 -0.000000255 -0.000001638 0.000001646 34 1 0.000000034 -0.000003174 0.000000802 35 1 0.000000420 0.000002208 -0.000002601 36 1 0.000000591 0.000001327 -0.000003196 37 1 0.000000916 0.000000717 -0.000004427 38 1 -0.000000500 0.000001424 0.000001878 39 1 -0.000000268 0.000002603 0.000000470 40 1 0.000000432 -0.000002916 -0.000001006 41 1 -0.000000236 0.000002759 0.000000253 42 1 -0.000000433 -0.000004241 0.000003136 43 1 0.000000590 -0.000003418 -0.000001705 44 1 -0.000001377 0.000000421 0.000006233 45 1 0.000000394 -0.000001623 -0.000001334 46 1 -0.000000088 0.000002876 -0.000000556 47 1 0.000000117 0.000000353 -0.000000736 48 1 -0.000000344 0.000004887 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000028 Search for a local minimum. Step number 224 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= -6.82D-12 DEPred=-8.97D-12 R= 7.61D-01 Trust test= 7.61D-01 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-1.49741553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07005 0.00000 0.00000 0.00004 0.00004 -3.07002 D90 0.07124 0.00000 0.00000 0.00004 0.00004 0.07128 D91 0.07353 0.00000 0.00000 0.00004 0.00004 0.07357 D92 -3.06836 0.00000 0.00000 0.00004 0.00004 -3.06832 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.515643D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564436 2.599781 2 9 0 -3.557543 -0.955188 1.729971 3 9 0 -6.923254 -0.957183 -1.512641 4 8 0 -0.782795 0.323008 -1.210288 5 7 0 -2.190471 1.985943 0.815531 6 7 0 1.565187 -1.041343 0.233711 7 7 0 -1.982636 2.729245 -0.292332 8 7 0 -3.806285 3.454642 0.810988 9 7 0 8.666996 0.761055 -1.745553 10 6 0 -1.503976 -0.181573 -0.113331 11 6 0 -0.863020 -1.542985 0.272755 12 6 0 -1.380915 0.814006 1.059672 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470721 -0.935632 15 6 0 0.493435 -1.360967 0.887050 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407207 -0.213351 -1.795956 18 6 0 2.658348 -0.932585 1.061962 19 6 0 -5.260548 -0.969033 0.133876 20 6 0 -4.733949 -0.399456 -2.159452 21 6 0 -3.286268 2.421633 1.449537 22 6 0 2.399022 -1.179766 2.382815 23 6 0 -5.637144 -0.774504 -1.182857 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976676 3.597026 -0.247161 26 6 0 5.120965 -0.528739 1.253748 27 6 0 4.036973 -0.265418 -0.881509 28 6 0 6.333025 -0.185319 0.687628 29 6 0 5.244335 0.078623 -1.459326 30 6 0 6.401069 0.120853 -0.675769 31 6 0 7.651081 0.474207 -1.265733 32 1 0 -1.516355 -1.984671 1.025802 33 1 0 -0.338584 1.115784 1.145173 34 1 0 -1.705198 0.377044 1.998914 35 1 0 -0.101486 -2.047695 -1.677015 36 1 0 -1.756172 -2.607093 -1.386150 37 1 0 -0.393836 -3.444394 -0.632687 38 1 0 -1.026780 1.259131 -1.300735 39 1 0 -2.679452 0.074510 -2.539659 40 1 0 -5.971760 -1.258704 0.891676 41 1 0 -5.066919 -0.258377 -3.176678 42 1 0 -3.653705 1.967996 2.354733 43 1 0 3.073734 -1.158491 3.221084 44 1 0 -3.098681 4.356354 -1.001214 45 1 0 5.086046 -0.768893 2.306773 46 1 0 3.137217 -0.299669 -1.477141 47 1 0 7.227847 -0.154849 1.291978 48 1 0 5.298185 0.315270 -2.512070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518678 4.240064 6.279773 0.000000 5 N 4.941232 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075647 4.858800 7 N 5.852294 4.488329 6.283997 2.841169 1.350205 8 N 7.008615 4.511431 5.880387 4.799394 2.183564 9 N 9.328493 12.824357 15.686379 9.475069 11.222482 10 C 3.786670 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543403 2.883931 6.361716 2.398239 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822548 14 C 3.954060 4.140964 6.358526 2.807209 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210164 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921506 4.310580 5.664766 19 C 6.520915 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785906 3.399287 5.780879 4.212633 1.338865 22 C 1.710317 5.996442 10.105887 5.029183 5.791506 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066764 5.110333 6.666035 25 C 6.972042 4.996911 6.157738 4.057084 2.083992 26 C 4.692397 8.702020 12.365262 6.453784 7.744208 27 C 4.963131 8.060539 11.000157 4.866673 6.835908 28 C 6.063433 9.975095 13.459788 7.382098 8.796632 29 C 6.277311 9.418782 12.211715 6.037221 8.005572 30 C 6.748423 10.301427 13.394032 7.206557 8.917236 31 C 8.171207 11.689769 14.646539 8.435414 10.172176 32 H 2.788452 2.392099 6.060857 3.295996 4.032917 33 H 3.236870 3.872030 7.397232 2.524681 2.072517 34 H 3.184688 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974480 6.910337 2.510428 5.181397 36 H 4.820705 3.960296 5.425582 3.092553 5.111947 37 H 3.909467 4.667691 7.042289 3.831217 5.900321 38 H 5.131454 4.526936 6.302805 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938942 2.573578 2.603267 5.817682 4.983140 41 H 8.298888 5.180633 2.589078 4.749570 5.408202 42 H 5.648165 2.990749 5.848351 4.863896 2.123798 43 H 2.442510 6.799896 11.062931 6.058441 6.586805 44 H 7.925273 5.990193 6.566780 4.655633 3.121579 45 H 4.421378 8.664816 12.603439 6.928582 7.922160 46 H 4.892388 7.452187 10.081997 3.978119 6.234150 47 H 6.760358 10.823910 14.448644 8.405954 9.670301 48 H 7.097904 9.901156 12.328080 6.218762 8.363256 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028502 2.251491 0.000000 9 N 7.589586 10.927043 13.014378 0.000000 10 C 3.206151 2.955338 4.401938 10.344147 0.000000 11 C 2.479790 4.452506 5.824842 10.010163 1.553489 12 C 3.578275 2.420356 3.594054 10.432287 1.543457 13 C 4.636126 3.281043 4.147213 11.760322 1.526419 14 C 2.980712 5.377087 6.881301 10.012107 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074046 4.245519 12.877028 2.557949 17 C 5.434135 3.598495 4.517698 12.113562 2.540576 18 C 1.375802 6.064803 7.816791 6.845028 4.389792 19 C 6.826848 4.960204 4.705557 14.159870 3.846171 20 C 6.768927 4.565593 4.953600 13.457468 3.829727 21 C 6.083342 2.197314 1.321087 12.483855 3.520767 22 C 2.309349 6.452573 7.902798 7.752271 4.739254 23 C 7.345164 5.140498 5.021269 14.397325 4.310281 24 C 2.448498 6.838576 8.750979 5.378753 5.505859 25 C 6.509549 1.320303 1.352110 12.077376 4.057656 26 C 3.734541 7.966553 9.785661 4.820136 6.773425 27 C 2.820550 6.749136 8.844212 4.820511 5.594573 28 C 4.865295 8.865959 10.773585 3.501916 7.877826 29 C 4.202003 7.785678 9.922981 3.501749 6.886154 30 C 5.056046 8.788472 10.840418 2.586257 7.930797 31 C 6.448514 9.941892 12.019443 1.159565 9.250576 32 H 3.318610 4.916899 5.905595 10.905047 2.132823 33 H 3.017997 2.715250 4.196056 9.464809 2.150606 34 H 3.977836 3.295395 3.911182 11.034079 2.194111 35 H 2.727896 5.317446 7.084589 9.207609 2.809714 36 H 4.013347 5.451994 6.765724 10.959745 2.750785 37 H 3.219173 6.383882 7.831073 10.051017 3.485418 38 H 3.790118 2.022813 4.123747 9.716750 1.926986 39 H 5.191692 3.547344 4.891000 11.394903 2.708207 40 H 7.568734 5.763569 5.187623 15.010915 4.704396 41 H 7.498575 5.172827 5.592601 13.845858 4.699421 42 H 6.386837 3.221634 2.148615 13.041040 3.915778 43 H 3.348707 7.281858 8.626947 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325232 4.891237 45 H 4.094907 8.304130 9.957368 5.620079 7.044873 46 H 2.438929 6.065558 8.218431 5.636988 4.838864 47 H 5.828509 9.780646 11.619460 3.483766 8.844227 48 H 4.828559 7.985290 10.187725 3.483556 7.229813 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538415 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432145 5.994423 5.376859 22 C 3.901949 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544269 6.993918 5.289856 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641918 8.275844 6.581888 4.716048 27 C 5.193692 5.855498 7.017846 5.293072 4.109098 28 C 7.334742 7.787294 9.377829 7.640354 5.960094 29 C 6.552061 7.126014 8.283780 6.557427 5.490806 30 C 7.512326 8.003217 9.385702 7.633652 6.287951 31 C 8.884027 9.332735 10.683531 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560889 4.885708 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587627 5.716930 3.413998 5.323681 6.974750 42 H 4.944648 2.859099 3.758275 6.230450 5.516780 43 H 4.933408 5.329760 7.130530 5.814566 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334654 6.773656 8.533657 6.910533 4.843370 46 H 4.539809 5.299926 6.186286 4.506469 3.702072 47 H 8.272114 8.666224 10.353247 8.623407 6.853539 48 H 7.012047 7.590550 8.540697 6.864726 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410763 4.182223 6.836626 4.138280 4.804074 22 C 6.631725 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083539 25 C 4.525751 4.135589 7.347427 5.119585 4.766208 26 C 9.090097 9.062554 2.502870 10.451018 10.430052 27 C 8.091878 7.500316 2.474429 9.379231 8.864547 28 C 10.282361 10.051920 3.768525 11.633219 11.429333 29 C 9.407738 8.663011 3.750569 10.676537 10.014235 30 C 10.429462 9.877691 4.258802 11.740386 11.245473 31 C 11.772337 11.092322 5.685474 13.067212 12.447932 32 H 2.762487 3.830824 4.305384 3.980708 4.797047 33 H 4.117811 4.453458 3.631025 5.440120 5.704010 34 H 2.948164 4.200767 4.651187 4.234478 5.202721 35 H 4.557806 3.782427 4.045016 5.573038 4.940562 36 H 3.381297 2.936641 5.318385 4.156245 3.786663 37 H 4.560110 4.568724 4.300796 5.513612 5.517177 38 H 3.949306 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353271 4.695451 7.065878 4.017498 5.210530 43 H 7.544071 8.250247 2.210291 8.889713 9.512425 44 H 5.393286 4.648549 8.085354 5.858485 5.160751 45 H 9.206282 9.448617 2.733142 10.574192 10.794256 46 H 7.338332 6.552754 2.660253 8.577055 7.901314 47 H 11.206774 11.074436 4.640916 12.568377 12.452180 48 H 9.750343 8.750777 4.615147 10.960716 10.063741 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761449 8.801035 0.000000 24 C 7.896396 2.531834 9.738133 0.000000 25 C 2.087146 7.657196 5.202296 8.122598 0.000000 26 C 8.912048 3.017881 11.033329 1.399100 9.211214 27 C 8.141491 3.764934 9.692189 1.398722 8.031946 28 C 9.995374 4.397609 12.129748 2.417550 10.092101 29 C 9.312485 4.943824 10.918372 2.418300 9.024053 30 C 10.181110 5.202204 12.082109 2.792497 10.010474 31 C 11.436379 6.605427 13.347025 4.219188 11.123791 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780978 6.088320 4.662052 3.880037 34 H 2.642336 4.406320 5.187478 5.937518 4.126717 35 H 6.316095 4.846448 5.701641 4.826106 6.494157 36 H 5.972470 5.788610 4.296703 6.344174 6.424798 37 H 6.863824 4.692744 5.909592 5.329501 7.510079 38 H 3.744422 5.590428 5.040339 5.599561 3.221470 39 H 4.668071 7.182956 3.362987 7.318939 4.213313 40 H 4.589984 8.502924 2.156410 9.959656 5.817697 41 H 5.635160 9.353994 2.137022 9.740789 5.274022 42 H 1.077115 6.822367 4.895904 8.238479 3.143558 43 H 7.510346 1.076282 9.768394 2.937898 8.441039 44 H 3.128021 8.504411 5.727346 8.732609 1.077061 45 H 9.000553 2.719319 11.276717 2.156614 9.517947 46 H 7.565189 4.027253 8.792126 2.139464 7.353692 47 H 10.826343 5.055486 13.115517 3.397027 10.980794 48 H 9.686275 5.882191 11.069590 3.398077 9.185481 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702888 5.016040 6.812679 6.247248 7.051853 34 H 6.926198 6.456169 8.163869 7.768172 8.539972 35 H 6.178236 4.575608 7.103726 5.757294 6.927360 36 H 7.653995 6.268862 8.694864 7.498368 8.630580 37 H 6.517109 5.458926 7.590485 6.699549 7.673563 38 H 6.893231 5.304866 7.759301 6.383231 7.540504 39 H 8.694846 6.926426 9.576410 7.997096 9.269956 40 H 11.122612 10.213009 12.353199 11.537610 12.547787 41 H 11.112820 9.388754 12.037314 10.458721 11.743641 42 H 9.189161 8.637588 10.351366 9.863665 10.662755 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824030 8.502509 10.603587 9.386946 10.406278 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370116 3.318767 0.000000 34 H 9.909961 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478189 4.894799 4.821658 1.768292 38 H 8.713358 4.021779 2.544922 3.482243 3.454396 39 H 10.416456 4.278496 4.487972 4.651811 3.448741 40 H 13.901051 4.516155 6.118425 4.701617 6.456066 41 H 12.881612 5.766059 6.551630 6.204166 5.486910 42 H 11.964003 4.685925 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596265 5.166213 5.904581 44 H 11.432341 6.842598 4.767221 5.174695 7.102938 45 H 4.570285 6.834522 5.859005 6.894124 6.664562 46 H 4.584599 5.546141 4.578344 5.999157 3.685749 47 H 2.667719 8.937570 7.673783 8.976746 8.131231 48 H 2.667347 8.015248 6.766787 8.330676 5.952929 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061703 4.609042 2.381088 0.000000 40 H 4.977734 6.181760 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206954 6.988947 4.556937 5.337558 4.233853 43 H 6.830303 5.665769 6.565513 8.234415 9.341153 44 H 7.102120 8.264603 3.738352 4.569109 6.585325 45 H 7.989531 6.769626 7.381981 9.192507 11.158740 46 H 5.410891 4.803200 4.449702 5.924744 9.460682 47 H 9.690122 8.521473 8.767005 10.624906 13.251731 48 H 7.718280 7.075751 6.508716 7.981316 11.877480 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392872 7.468863 0.000000 44 H 5.468304 4.156283 9.291933 0.000000 45 H 11.550392 9.158390 2.244360 10.207873 0.000000 46 H 8.378424 8.120479 4.776497 7.796889 4.282069 47 H 13.082083 11.137509 4.688860 11.499864 2.448300 48 H 10.402219 10.322480 6.323702 9.440360 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067727734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669565736 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 3328 2777. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000688 -0.000003359 -0.000001999 2 9 0.000000397 -0.000003323 -0.000000889 3 9 0.000000109 0.000000006 -0.000000522 4 8 -0.000000211 0.000001330 0.000000653 5 7 -0.000000634 -0.000001688 0.000003062 6 7 0.000000291 0.000000075 -0.000001433 7 7 -0.000000723 -0.000000174 0.000003900 8 7 -0.000001048 -0.000002374 0.000005165 9 7 -0.000000393 0.000004815 0.000000367 10 6 0.000000010 -0.000000273 -0.000000013 11 6 0.000000432 -0.000000631 -0.000001867 12 6 -0.000000199 -0.000001837 0.000001303 13 6 -0.000000006 -0.000000231 -0.000000105 14 6 0.000000614 0.000001020 -0.000003112 15 6 0.000000451 -0.000000947 -0.000001697 16 6 0.000000230 -0.000001751 -0.000000516 17 6 -0.000000110 0.000001406 0.000000165 18 6 0.000000313 -0.000000684 -0.000001405 19 6 0.000000352 -0.000001703 -0.000000635 20 6 -0.000000102 0.000001513 0.000000004 21 6 -0.000000598 -0.000002794 0.000003655 22 6 0.000000479 -0.000002411 -0.000001595 23 6 0.000000046 -0.000000063 -0.000000418 24 6 0.000000236 0.000000503 -0.000000987 25 6 -0.000001049 -0.000000503 0.000005195 26 6 0.000000201 -0.000000198 -0.000000993 27 6 -0.000000006 0.000002331 -0.000000622 28 6 0.000000094 0.000000914 -0.000000658 29 6 -0.000000189 0.000003444 -0.000000235 30 6 -0.000000134 0.000002753 -0.000000349 31 6 -0.000000308 0.000003896 0.000000097 32 1 0.000000640 -0.000001806 -0.000002389 33 1 -0.000000241 -0.000001622 0.000001650 34 1 0.000000048 -0.000003150 0.000000771 35 1 0.000000407 0.000002190 -0.000002575 36 1 0.000000611 0.000001339 -0.000003175 37 1 0.000000906 0.000000729 -0.000004418 38 1 -0.000000518 0.000001437 0.000001922 39 1 -0.000000282 0.000002604 0.000000469 40 1 0.000000402 -0.000002924 -0.000001018 41 1 -0.000000239 0.000002765 0.000000227 42 1 -0.000000340 -0.000004158 0.000003019 43 1 0.000000598 -0.000003403 -0.000001671 44 1 -0.000001378 0.000000446 0.000006189 45 1 0.000000406 -0.000001595 -0.000001360 46 1 -0.000000059 0.000002860 -0.000000540 47 1 0.000000148 0.000000370 -0.000000704 48 1 -0.000000342 0.000004856 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006189 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000029 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 1.05D-11 DEPred=-7.52D-12 R=-1.39D+00 Trust test=-1.39D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.58306543D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00004 -0.00004 -3.07006 D90 0.07128 -0.00000 0.00000 -0.00004 -0.00004 0.07124 D91 0.07357 -0.00000 0.00000 -0.00004 -0.00004 0.07353 D92 -3.06832 -0.00000 0.00000 -0.00004 -0.00004 -3.06836 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.366876D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564425 2.599776 2 9 0 -3.557542 -0.955206 1.729966 3 9 0 -6.923253 -0.957185 -1.512646 4 8 0 -0.782797 0.323024 -1.210282 5 7 0 -2.190481 1.985942 0.815546 6 7 0 1.565191 -1.041340 0.233704 7 7 0 -1.982645 2.729254 -0.292310 8 7 0 -3.806307 3.454629 0.811004 9 7 0 8.667012 0.761020 -1.745555 10 6 0 -1.503978 -0.181566 -0.113329 11 6 0 -0.863018 -1.542978 0.272747 12 6 0 -1.380921 0.814006 1.059681 13 6 0 -2.968598 -0.394082 -0.487067 14 6 0 -0.774500 -2.470706 -0.935645 15 6 0 0.493438 -1.360961 0.887043 16 6 0 -3.929607 -0.773109 0.443005 17 6 0 -3.407209 -0.213336 -1.795955 18 6 0 2.658350 -0.932579 1.061957 19 6 0 -5.260546 -0.969044 0.133870 20 6 0 -4.733951 -0.399443 -2.159452 21 6 0 -3.286285 2.421619 1.449549 22 6 0 2.399022 -1.179754 2.382811 23 6 0 -5.637144 -0.774503 -1.182860 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976692 3.597027 -0.247139 26 6 0 5.120960 -0.528693 1.253756 27 6 0 4.036991 -0.265472 -0.881524 28 6 0 6.333023 -0.185282 0.687637 29 6 0 5.244356 0.078560 -1.459341 30 6 0 6.401079 0.120835 -0.675772 31 6 0 7.651095 0.474180 -1.265736 32 1 0 -1.516350 -1.984671 1.025792 33 1 0 -0.338592 1.115787 1.145184 34 1 0 -1.705204 0.377037 1.998919 35 1 0 -0.101482 -2.047675 -1.677025 36 1 0 -1.756167 -2.607078 -1.386165 37 1 0 -0.393829 -3.444381 -0.632706 38 1 0 -1.026784 1.259148 -1.300722 39 1 0 -2.679455 0.074536 -2.539655 40 1 0 -5.971758 -1.258725 0.891668 41 1 0 -5.066921 -0.258354 -3.176676 42 1 0 -3.653723 1.967973 2.354740 43 1 0 3.073733 -1.158479 3.221080 44 1 0 -3.098697 4.356360 -1.001187 45 1 0 5.086031 -0.768801 2.306791 46 1 0 3.137242 -0.299758 -1.477167 47 1 0 7.227837 -0.154776 1.291996 48 1 0 5.298215 0.315164 -2.512094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433317 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941221 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075652 4.858811 7 N 5.852283 4.488334 6.284001 2.841171 1.350205 8 N 7.008606 4.511432 5.880374 4.799391 2.183564 9 N 9.328493 12.824367 15.686390 9.475086 11.222514 10 C 3.786665 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543394 2.883933 6.361715 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140960 6.358525 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664773 19 C 6.520912 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785898 3.399288 5.780869 4.212630 1.338865 22 C 1.710317 5.996439 10.105886 5.029178 5.791501 23 C 7.462298 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066768 5.110339 6.666049 25 C 6.972032 4.996914 6.157735 4.057082 2.083992 26 C 4.692396 8.702016 12.365260 6.453779 7.744197 27 C 4.963132 8.060555 11.000169 4.866700 6.835958 28 C 6.063432 9.975094 13.459789 7.382098 8.796630 29 C 6.277313 9.418798 12.211729 6.037248 8.005624 30 C 6.748423 10.301436 13.394040 7.206571 8.917262 31 C 8.171208 11.689778 14.646549 8.435429 10.172206 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236859 3.872031 7.397232 2.524681 2.072516 34 H 3.184679 2.297469 6.429563 3.339570 2.055345 35 H 4.386796 4.974477 6.910336 2.510428 5.181399 36 H 4.820709 3.960291 5.425581 3.092552 5.111946 37 H 3.909475 4.667685 7.042287 3.831217 5.900321 38 H 5.131445 4.526938 6.302808 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329440 3.892293 40 H 6.938939 2.573578 2.603267 5.817683 4.983142 41 H 8.298887 5.180634 2.589078 4.749571 5.408199 42 H 5.648158 2.990747 5.848337 4.863893 2.123798 43 H 2.442509 6.799893 11.062930 6.058436 6.586799 44 H 7.925262 5.990197 6.566778 4.655632 3.121579 45 H 4.421377 8.664804 12.603432 6.928566 7.922124 46 H 4.892391 7.452211 10.082016 3.978165 6.234228 47 H 6.760356 10.823905 14.448641 8.405948 9.670284 48 H 7.097906 9.901179 12.328100 6.218801 8.363328 6 7 8 9 10 6 N 0.000000 7 N 5.203960 0.000000 8 N 7.028513 2.251491 0.000000 9 N 7.589587 10.927079 13.014422 0.000000 10 C 3.206157 2.955339 4.401934 10.344161 0.000000 11 C 2.479790 4.452508 5.824839 10.010166 1.553489 12 C 3.578285 2.420356 3.594053 10.432311 1.543457 13 C 4.636130 3.281046 4.147205 11.760335 1.526419 14 C 2.980708 5.377089 6.881296 10.012100 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245514 12.877039 2.557949 17 C 5.434139 3.598495 4.517685 12.113576 2.540576 18 C 1.375802 6.064808 7.816799 6.845028 4.389795 19 C 6.826850 4.960209 4.705550 14.159881 3.846171 20 C 6.768930 4.565594 4.953584 13.457481 3.829727 21 C 6.083353 2.197314 1.321087 12.483893 3.520764 22 C 2.309349 6.452566 7.902795 7.752271 4.739251 23 C 7.345167 5.140502 5.021256 14.397337 4.310281 24 C 2.448499 6.838589 8.750997 5.378753 5.505865 25 C 6.509559 1.320303 1.352110 12.077418 4.057654 26 C 3.734543 7.966538 9.785651 4.820136 6.773421 27 C 2.820550 6.749190 8.844270 4.820511 5.594596 28 C 4.865297 8.865954 10.773586 3.501916 7.877826 29 C 4.202004 7.785735 9.923043 3.501749 6.886176 30 C 5.056047 8.788499 10.840452 2.586257 7.930808 31 C 6.448516 9.941924 12.019483 1.159565 9.250590 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018010 2.715248 4.196058 9.464837 2.150607 34 H 3.977846 3.295395 3.911182 11.034101 2.194111 35 H 2.727892 5.317448 7.084585 9.207603 2.809715 36 H 4.013343 5.451995 6.765715 10.959739 2.750784 37 H 3.219166 6.383883 7.831068 10.051003 3.485418 38 H 3.790124 2.022814 4.123745 9.716773 1.926986 39 H 5.191697 3.547342 4.890985 11.394919 2.708208 40 H 7.568736 5.763575 5.187619 15.010926 4.704396 41 H 7.498578 5.172827 5.592583 13.845871 4.699421 42 H 6.386847 3.221634 2.148615 13.041076 3.915774 43 H 3.348707 7.281849 8.626944 7.722481 5.747006 44 H 7.239611 2.096557 2.144263 12.325277 4.891236 45 H 4.094909 8.304088 9.957329 5.620079 7.044860 46 H 2.438928 6.065644 8.218516 5.636988 4.838900 47 H 5.828511 9.780625 11.619444 3.483766 8.844222 48 H 4.828559 7.985373 10.187813 3.483556 7.229844 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065129 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376860 22 C 3.901948 4.473670 6.137168 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544281 6.993923 5.289853 3.574053 25 C 5.581895 3.464024 3.998322 6.491616 6.157094 26 C 6.148101 6.641910 8.275841 6.581895 4.716048 27 C 5.193693 5.855538 7.017864 5.293055 4.109099 28 C 7.334744 7.787293 9.377829 7.640359 5.960095 29 C 6.552063 7.126054 8.283799 6.557411 5.490807 30 C 7.512328 8.003238 9.385713 7.633646 6.287952 31 C 8.884029 9.332757 10.683543 8.931515 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944645 2.859099 3.758266 6.230444 5.516781 43 H 4.933407 5.329755 7.130528 5.814568 3.485204 44 H 6.436098 4.443669 4.779951 7.212144 7.011177 45 H 6.334656 6.773628 8.533646 6.910550 4.843372 46 H 4.539810 5.299988 6.186314 4.506439 3.702073 47 H 8.272116 8.666212 10.353242 8.623417 6.853540 48 H 7.012048 7.590605 8.540724 6.864702 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182212 6.836634 4.138273 4.804062 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887990 7.715250 1.466499 9.231322 9.083544 25 C 4.525752 4.135582 7.347432 5.119586 4.766201 26 C 9.090094 9.062552 2.502870 10.451016 10.430051 27 C 8.091894 7.500334 2.474430 9.379245 8.864562 28 C 10.282361 10.051922 3.768526 11.633219 11.429334 29 C 9.407755 8.663030 3.750569 10.676552 10.014252 30 C 10.429471 9.877702 4.258803 11.740395 11.245483 31 C 11.772348 11.092335 5.685475 13.067221 12.447944 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631032 5.440121 5.704010 34 H 2.948164 4.200766 4.651193 4.234478 5.202719 35 H 4.557805 3.782429 4.045014 5.573036 4.940564 36 H 3.381293 2.936642 5.318384 4.156241 3.786664 37 H 4.560106 4.568726 4.300795 5.513607 5.517178 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353263 4.695439 7.065887 4.017488 5.210516 43 H 7.544068 8.250245 2.210291 8.889711 9.512423 44 H 5.393287 4.648543 8.085359 5.858486 5.160745 45 H 9.206272 9.448608 2.733142 10.574183 10.794248 46 H 7.338357 6.552781 2.660254 8.577077 7.901338 47 H 11.206769 11.074434 4.640916 12.568373 12.452178 48 H 9.750366 8.750804 4.615148 10.960737 10.063765 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761440 8.801034 0.000000 24 C 7.896413 2.531834 9.738137 0.000000 25 C 2.087146 7.657191 5.202293 8.122614 0.000000 26 C 8.912039 3.017879 11.033328 1.399100 9.211201 27 C 8.141543 3.764935 9.692203 1.398722 8.032004 28 C 9.995375 4.397608 12.129749 2.417551 10.092099 29 C 9.312540 4.943825 10.918388 2.418300 9.024116 30 C 10.181140 5.202204 12.082118 2.792497 10.010506 31 C 11.436414 6.605427 13.347036 4.219188 11.123829 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780973 6.088320 4.662067 3.880037 34 H 2.642337 4.406318 5.187477 5.937529 4.126717 35 H 6.316092 4.846450 5.701641 4.826102 6.494156 36 H 5.972464 5.788611 4.296701 6.344171 6.424794 37 H 6.863821 4.692749 5.909590 5.329495 7.510077 38 H 3.744419 5.590420 5.040342 5.599568 3.221469 39 H 4.668060 7.182955 3.362987 7.318945 4.213303 40 H 4.589981 8.502923 2.156410 9.959659 5.817699 41 H 5.635147 9.353993 2.137023 9.740794 5.274013 42 H 1.077115 6.822367 4.895891 8.238496 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441032 44 H 3.128021 8.504405 5.727344 8.732624 1.077061 45 H 9.000518 2.719316 11.276709 2.156614 9.517905 46 H 7.565267 4.027256 8.792147 2.139464 7.353781 47 H 10.826329 5.055483 13.115514 3.397027 10.980773 48 H 9.686352 5.882193 11.069612 3.398077 9.185572 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702877 5.016089 6.812677 6.247295 7.051877 34 H 6.926191 6.456204 8.163868 7.768206 8.539990 35 H 6.178243 4.575590 7.103730 5.757277 6.927355 36 H 7.654001 6.268848 8.694868 7.498354 8.630575 37 H 6.517122 5.458895 7.590492 6.699520 7.673552 38 H 6.893220 5.304904 7.759298 6.383270 7.540521 39 H 8.694845 6.926446 9.576412 7.997117 9.269968 40 H 11.122609 10.213021 12.353199 11.537624 12.547794 41 H 11.112819 9.388769 12.037316 10.458738 11.743651 42 H 9.189155 8.637636 10.351369 9.863717 10.662784 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824015 8.502570 10.603583 9.387013 10.406311 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370143 3.318767 0.000000 34 H 9.909981 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719848 4.512907 1.770738 37 H 8.970878 2.478189 4.894801 4.821658 1.768292 38 H 8.713379 4.021779 2.544920 3.482242 3.454397 39 H 10.416470 4.278499 4.487971 4.651809 3.448746 40 H 13.901060 4.516153 6.118426 4.701617 6.456064 41 H 12.881624 5.766061 6.551629 6.204165 5.486912 42 H 11.964037 4.685922 3.630336 2.540554 6.708127 43 H 6.614329 5.154682 4.596258 5.166209 5.904583 44 H 11.432381 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858971 6.894098 6.664578 46 H 4.584599 5.546139 4.578419 5.999209 3.685715 47 H 2.667719 8.937572 7.673769 8.976735 8.131241 48 H 2.667347 8.015247 6.766851 8.330723 5.952905 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609046 2.381088 0.000000 40 H 4.977729 6.181755 5.966492 4.938706 0.000000 41 H 4.436612 6.201640 4.705819 2.493313 4.286128 42 H 6.206946 6.988942 4.556934 5.337546 4.233845 43 H 6.830306 5.665775 6.565505 8.234413 9.341151 44 H 7.102116 8.264601 3.738351 4.569099 6.585328 45 H 7.989547 6.769656 7.381953 9.192499 11.158731 46 H 5.410865 4.803149 4.449768 5.924774 9.460702 47 H 9.690132 8.521489 8.766991 10.624904 13.251727 48 H 7.718258 7.075708 6.508774 7.981346 11.877500 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392871 7.468863 0.000000 44 H 5.468295 4.156283 9.291925 0.000000 45 H 11.550386 9.158359 2.244353 10.207828 0.000000 46 H 8.378446 8.120550 4.776501 7.796982 4.282069 47 H 13.082081 11.137497 4.688856 11.499841 2.448299 48 H 10.402242 10.322550 6.323704 9.440457 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063559677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665397634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3391 3103. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000620 -0.000003139 -0.000002041 2 9 0.000000407 -0.000003356 -0.000000756 3 9 0.000000114 0.000000011 -0.000000531 4 8 -0.000000245 0.000001433 0.000000612 5 7 -0.000000427 -0.000001766 0.000002889 6 7 0.000000295 0.000000198 -0.000001357 7 7 -0.000000965 -0.000000200 0.000003992 8 7 -0.000000849 -0.000001989 0.000004991 9 7 -0.000000420 0.000004832 0.000000378 10 6 0.000000012 -0.000000308 0.000000065 11 6 0.000000455 -0.000000611 -0.000001831 12 6 -0.000000133 -0.000001800 0.000001378 13 6 0.000000088 -0.000000200 -0.000000156 14 6 0.000000590 0.000001015 -0.000003070 15 6 0.000000440 -0.000001151 -0.000001754 16 6 0.000000247 -0.000001710 -0.000000583 17 6 -0.000000142 0.000001397 0.000000143 18 6 0.000000358 -0.000000618 -0.000001294 19 6 0.000000170 -0.000001708 -0.000000745 20 6 -0.000000106 0.000001493 0.000000040 21 6 -0.000000600 -0.000002988 0.000003643 22 6 0.000000573 -0.000002571 -0.000001711 23 6 0.000000138 -0.000000055 -0.000000375 24 6 0.000000127 0.000000492 -0.000000983 25 6 -0.000001138 -0.000000577 0.000005172 26 6 0.000000271 -0.000000195 -0.000001067 27 6 -0.000000056 0.000002337 -0.000000541 28 6 0.000000078 0.000000902 -0.000000707 29 6 -0.000000168 0.000003463 -0.000000228 30 6 -0.000000115 0.000002735 -0.000000209 31 6 -0.000000241 0.000003887 0.000000060 32 1 0.000000634 -0.000001817 -0.000002365 33 1 -0.000000255 -0.000001638 0.000001647 34 1 0.000000035 -0.000003174 0.000000801 35 1 0.000000419 0.000002207 -0.000002599 36 1 0.000000593 0.000001327 -0.000003195 37 1 0.000000916 0.000000717 -0.000004426 38 1 -0.000000498 0.000001423 0.000001878 39 1 -0.000000272 0.000002601 0.000000472 40 1 0.000000428 -0.000002917 -0.000001005 41 1 -0.000000236 0.000002758 0.000000253 42 1 -0.000000434 -0.000004243 0.000003139 43 1 0.000000592 -0.000003417 -0.000001702 44 1 -0.000001376 0.000000419 0.000006236 45 1 0.000000394 -0.000001624 -0.000001333 46 1 -0.000000089 0.000002877 -0.000000556 47 1 0.000000117 0.000000353 -0.000000736 48 1 -0.000000344 0.000004887 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006236 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000029 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -2.05D-11 DEPred=-8.37D-12 R= 2.45D+00 Trust test= 2.45D+00 RLast= 8.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.59843135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00004 0.00004 -3.07002 D90 0.07124 0.00000 0.00000 0.00004 0.00004 0.07128 D91 0.07353 0.00000 0.00000 0.00004 0.00004 0.07357 D92 -3.06836 0.00000 0.00000 0.00004 0.00004 -3.06832 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.841454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564436 2.599781 2 9 0 -3.557543 -0.955189 1.729971 3 9 0 -6.923254 -0.957183 -1.512641 4 8 0 -0.782795 0.323008 -1.210288 5 7 0 -2.190471 1.985943 0.815531 6 7 0 1.565187 -1.041343 0.233710 7 7 0 -1.982636 2.729245 -0.292331 8 7 0 -3.806285 3.454642 0.810989 9 7 0 8.666996 0.761055 -1.745553 10 6 0 -1.503976 -0.181573 -0.113331 11 6 0 -0.863020 -1.542985 0.272754 12 6 0 -1.380915 0.814006 1.059672 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470721 -0.935632 15 6 0 0.493435 -1.360967 0.887049 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407207 -0.213351 -1.795956 18 6 0 2.658348 -0.932585 1.061962 19 6 0 -5.260548 -0.969033 0.133876 20 6 0 -4.733950 -0.399456 -2.159452 21 6 0 -3.286268 2.421633 1.449537 22 6 0 2.399022 -1.179766 2.382815 23 6 0 -5.637144 -0.774504 -1.182857 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976677 3.597026 -0.247160 26 6 0 5.120965 -0.528737 1.253749 27 6 0 4.036974 -0.265421 -0.881509 28 6 0 6.333025 -0.185317 0.687629 29 6 0 5.244336 0.078621 -1.459326 30 6 0 6.401069 0.120853 -0.675769 31 6 0 7.651082 0.474207 -1.265733 32 1 0 -1.516355 -1.984671 1.025801 33 1 0 -0.338584 1.115784 1.145173 34 1 0 -1.705198 0.377044 1.998914 35 1 0 -0.101486 -2.047695 -1.677015 36 1 0 -1.756172 -2.607093 -1.386151 37 1 0 -0.393836 -3.444394 -0.632688 38 1 0 -1.026780 1.259131 -1.300735 39 1 0 -2.679452 0.074511 -2.539659 40 1 0 -5.971760 -1.258705 0.891676 41 1 0 -5.066920 -0.258376 -3.176678 42 1 0 -3.653704 1.967996 2.354734 43 1 0 3.073734 -1.158492 3.221084 44 1 0 -3.098681 4.356354 -1.001213 45 1 0 5.086045 -0.768888 2.306774 46 1 0 3.137218 -0.299673 -1.477143 47 1 0 7.227847 -0.154845 1.291979 48 1 0 5.298186 0.315265 -2.512071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518678 4.240064 6.279773 0.000000 5 N 4.941231 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075647 4.858800 7 N 5.852293 4.488329 6.283997 2.841169 1.350205 8 N 7.008615 4.511431 5.880388 4.799394 2.183564 9 N 9.328493 12.824357 15.686379 9.475070 11.222482 10 C 3.786670 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543403 2.883931 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822548 14 C 3.954060 4.140964 6.358526 2.807209 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210164 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921506 4.310580 5.664766 19 C 6.520915 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785906 3.399287 5.780879 4.212633 1.338865 22 C 1.710317 5.996441 10.105887 5.029182 5.791505 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066764 5.110333 6.666035 25 C 6.972042 4.996911 6.157738 4.057084 2.083992 26 C 4.692397 8.702020 12.365262 6.453784 7.744207 27 C 4.963131 8.060540 11.000157 4.866674 6.835909 28 C 6.063433 9.975095 13.459788 7.382098 8.796631 29 C 6.277311 9.418782 12.211715 6.037222 8.005574 30 C 6.748423 10.301427 13.394032 7.206558 8.917236 31 C 8.171207 11.689769 14.646539 8.435414 10.172176 32 H 2.788452 2.392099 6.060857 3.295996 4.032917 33 H 3.236870 3.872030 7.397232 2.524681 2.072517 34 H 3.184687 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974480 6.910337 2.510428 5.181397 36 H 4.820705 3.960296 5.425582 3.092553 5.111947 37 H 3.909467 4.667691 7.042289 3.831217 5.900321 38 H 5.131454 4.526936 6.302805 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938942 2.573578 2.603267 5.817682 4.983140 41 H 8.298888 5.180633 2.589078 4.749571 5.408202 42 H 5.648164 2.990750 5.848351 4.863896 2.123798 43 H 2.442510 6.799896 11.062931 6.058441 6.586805 44 H 7.925272 5.990193 6.566780 4.655633 3.121579 45 H 4.421378 8.664815 12.603438 6.928582 7.922158 46 H 4.892388 7.452188 10.081998 3.978121 6.234153 47 H 6.760358 10.823910 14.448643 8.405954 9.670299 48 H 7.097904 9.901157 12.328081 6.218764 8.363258 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028502 2.251491 0.000000 9 N 7.589586 10.927044 13.014379 0.000000 10 C 3.206151 2.955338 4.401938 10.344147 0.000000 11 C 2.479790 4.452506 5.824842 10.010164 1.553489 12 C 3.578275 2.420356 3.594054 10.432287 1.543457 13 C 4.636126 3.281043 4.147213 11.760322 1.526419 14 C 2.980712 5.377087 6.881301 10.012107 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074046 4.245519 12.877028 2.557949 17 C 5.434135 3.598495 4.517699 12.113562 2.540576 18 C 1.375802 6.064803 7.816791 6.845028 4.389792 19 C 6.826848 4.960204 4.705557 14.159871 3.846171 20 C 6.768927 4.565593 4.953600 13.457468 3.829727 21 C 6.083342 2.197314 1.321087 12.483855 3.520767 22 C 2.309349 6.452573 7.902797 7.752271 4.739254 23 C 7.345164 5.140498 5.021269 14.397326 4.310281 24 C 2.448498 6.838576 8.750979 5.378753 5.505859 25 C 6.509549 1.320303 1.352110 12.077377 4.057656 26 C 3.734541 7.966552 9.785659 4.820136 6.773424 27 C 2.820550 6.749137 8.844214 4.820511 5.594574 28 C 4.865295 8.865958 10.773584 3.501916 7.877826 29 C 4.202003 7.785680 9.922983 3.501749 6.886155 30 C 5.056046 8.788472 10.840418 2.586257 7.930797 31 C 6.448514 9.941892 12.019443 1.159565 9.250577 32 H 3.318610 4.916899 5.905595 10.905047 2.132823 33 H 3.017997 2.715250 4.196056 9.464809 2.150606 34 H 3.977836 3.295395 3.911182 11.034079 2.194111 35 H 2.727896 5.317446 7.084590 9.207609 2.809714 36 H 4.013347 5.451994 6.765724 10.959745 2.750785 37 H 3.219173 6.383882 7.831073 10.051017 3.485418 38 H 3.790118 2.022813 4.123747 9.716751 1.926986 39 H 5.191692 3.547344 4.891000 11.394904 2.708207 40 H 7.568734 5.763569 5.187623 15.010916 4.704396 41 H 7.498575 5.172827 5.592601 13.845859 4.699421 42 H 6.386837 3.221634 2.148615 13.041040 3.915779 43 H 3.348707 7.281858 8.626947 7.722482 5.747010 44 H 7.239602 2.096557 2.144263 12.325233 4.891237 45 H 4.094907 8.304128 9.957365 5.620079 7.044873 46 H 2.438929 6.065561 8.218434 5.636988 4.838865 47 H 5.828509 9.780644 11.619458 3.483766 8.844227 48 H 4.828559 7.985293 10.187728 3.483556 7.229814 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538415 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432145 5.994423 5.376859 22 C 3.901949 4.473674 6.137170 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544269 6.993918 5.289856 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641917 8.275843 6.581888 4.716048 27 C 5.193692 5.855499 7.017846 5.293071 4.109098 28 C 7.334742 7.787293 9.377828 7.640355 5.960095 29 C 6.552061 7.126016 8.283780 6.557427 5.490806 30 C 7.512326 8.003217 9.385703 7.633652 6.287951 31 C 8.884027 9.332735 10.683531 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560889 4.885708 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587627 5.716930 3.413998 5.323681 6.974750 42 H 4.944648 2.859099 3.758275 6.230450 5.516780 43 H 4.933408 5.329760 7.130530 5.814566 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334654 6.773654 8.533656 6.910534 4.843371 46 H 4.539809 5.299928 6.186287 4.506468 3.702072 47 H 8.272114 8.666223 10.353246 8.623408 6.853539 48 H 7.012047 7.590552 8.540698 6.864725 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410764 4.182224 6.836625 4.138280 4.804074 22 C 6.631724 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083539 25 C 4.525751 4.135589 7.347427 5.119585 4.766208 26 C 9.090097 9.062554 2.502870 10.451018 10.430052 27 C 8.091879 7.500317 2.474429 9.379232 8.864548 28 C 10.282361 10.051920 3.768525 11.633219 11.429333 29 C 9.407739 8.663012 3.750569 10.676538 10.014236 30 C 10.429462 9.877691 4.258802 11.740387 11.245473 31 C 11.772338 11.092323 5.685474 13.067212 12.447933 32 H 2.762487 3.830824 4.305384 3.980708 4.797047 33 H 4.117811 4.453458 3.631025 5.440120 5.704010 34 H 2.948164 4.200767 4.651187 4.234478 5.202721 35 H 4.557806 3.782427 4.045016 5.573038 4.940562 36 H 3.381298 2.936641 5.318385 4.156245 3.786663 37 H 4.560110 4.568724 4.300797 5.513612 5.517177 38 H 3.949306 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353271 4.695451 7.065878 4.017498 5.210531 43 H 7.544071 8.250247 2.210291 8.889713 9.512425 44 H 5.393286 4.648550 8.085354 5.858485 5.160751 45 H 9.206281 9.448616 2.733142 10.574192 10.794255 46 H 7.338333 6.552755 2.660253 8.577056 7.901315 47 H 11.206773 11.074436 4.640916 12.568377 12.452180 48 H 9.750344 8.750779 4.615147 10.960717 10.063742 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761450 8.801035 0.000000 24 C 7.896396 2.531834 9.738133 0.000000 25 C 2.087146 7.657196 5.202296 8.122598 0.000000 26 C 8.912046 3.017880 11.033329 1.399100 9.211213 27 C 8.141493 3.764934 9.692189 1.398722 8.031948 28 C 9.995373 4.397609 12.129748 2.417550 10.092100 29 C 9.312486 4.943824 10.918373 2.418300 9.024055 30 C 10.181110 5.202204 12.082110 2.792497 10.010474 31 C 11.436380 6.605427 13.347026 4.219188 11.123792 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780978 6.088320 4.662052 3.880037 34 H 2.642336 4.406320 5.187478 5.937518 4.126717 35 H 6.316095 4.846449 5.701641 4.826106 6.494157 36 H 5.972470 5.788610 4.296703 6.344174 6.424798 37 H 6.863824 4.692744 5.909592 5.329501 7.510079 38 H 3.744422 5.590428 5.040339 5.599561 3.221470 39 H 4.668072 7.182956 3.362987 7.318939 4.213313 40 H 4.589985 8.502924 2.156410 9.959656 5.817697 41 H 5.635160 9.353994 2.137022 9.740789 5.274022 42 H 1.077115 6.822367 4.895905 8.238479 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441038 44 H 3.128021 8.504411 5.727346 8.732609 1.077061 45 H 9.000550 2.719319 11.276717 2.156614 9.517944 46 H 7.565192 4.027253 8.792127 2.139464 7.353695 47 H 10.826341 5.055485 13.115517 3.397027 10.980791 48 H 9.686277 5.882191 11.069591 3.398077 9.185484 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702886 5.016042 6.812678 6.247249 7.051854 34 H 6.926197 6.456170 8.163868 7.768173 8.539972 35 H 6.178237 4.575607 7.103726 5.757293 6.927360 36 H 7.653995 6.268862 8.694864 7.498368 8.630580 37 H 6.517110 5.458925 7.590486 6.699548 7.673563 38 H 6.893231 5.304867 7.759301 6.383233 7.540504 39 H 8.694846 6.926427 9.576410 7.997097 9.269956 40 H 11.122612 10.213009 12.353199 11.537611 12.547787 41 H 11.112820 9.388755 12.037314 10.458722 11.743642 42 H 9.189160 8.637589 10.351365 9.863666 10.662755 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824028 8.502511 10.603586 9.386949 10.406278 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370117 3.318767 0.000000 34 H 9.909961 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478189 4.894799 4.821658 1.768292 38 H 8.713359 4.021779 2.544922 3.482243 3.454396 39 H 10.416457 4.278496 4.487972 4.651811 3.448741 40 H 13.901051 4.516155 6.118425 4.701617 6.456067 41 H 12.881613 5.766059 6.551630 6.204166 5.486910 42 H 11.964003 4.685926 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596265 5.166213 5.904581 44 H 11.432341 6.842598 4.767221 5.174695 7.102938 45 H 4.570285 6.834523 5.859002 6.894122 6.664563 46 H 4.584599 5.546141 4.578347 5.999159 3.685747 47 H 2.667719 8.937571 7.673782 8.976745 8.131232 48 H 2.667347 8.015248 6.766789 8.330677 5.952929 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061703 4.609042 2.381088 0.000000 40 H 4.977734 6.181760 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206955 6.988947 4.556937 5.337558 4.233853 43 H 6.830304 5.665769 6.565513 8.234415 9.341153 44 H 7.102120 8.264603 3.738352 4.569109 6.585325 45 H 7.989532 6.769628 7.381979 9.192506 11.158740 46 H 5.410890 4.803198 4.449705 5.924745 9.460683 47 H 9.690123 8.521474 8.767004 10.624906 13.251731 48 H 7.718279 7.075750 6.508718 7.981318 11.877481 41 42 43 44 45 41 H 0.000000 42 H 6.127839 0.000000 43 H 10.392872 7.468862 0.000000 44 H 5.468304 4.156283 9.291933 0.000000 45 H 11.550392 9.158387 2.244360 10.207871 0.000000 46 H 8.378425 8.120482 4.776498 7.796893 4.282069 47 H 13.082083 11.137507 4.688860 11.499862 2.448300 48 H 10.402220 10.322482 6.323702 9.440363 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067609922 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669447926 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3111. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3111. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 488 434. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000693 -0.000003368 -0.000001999 2 9 0.000000398 -0.000003323 -0.000000891 3 9 0.000000113 0.000000006 -0.000000521 4 8 -0.000000215 0.000001328 0.000000648 5 7 -0.000000637 -0.000001684 0.000003061 6 7 0.000000291 0.000000071 -0.000001436 7 7 -0.000000731 -0.000000190 0.000003887 8 7 -0.000001071 -0.000002398 0.000005151 9 7 -0.000000387 0.000004816 0.000000365 10 6 0.000000017 -0.000000271 -0.000000013 11 6 0.000000432 -0.000000632 -0.000001865 12 6 -0.000000203 -0.000001835 0.000001303 13 6 0.000000001 -0.000000230 -0.000000097 14 6 0.000000614 0.000001020 -0.000003111 15 6 0.000000448 -0.000000938 -0.000001697 16 6 0.000000221 -0.000001754 -0.000000510 17 6 -0.000000113 0.000001407 0.000000156 18 6 0.000000314 -0.000000689 -0.000001400 19 6 0.000000355 -0.000001702 -0.000000638 20 6 -0.000000106 0.000001512 0.000000003 21 6 -0.000000588 -0.000002783 0.000003666 22 6 0.000000478 -0.000002403 -0.000001597 23 6 0.000000045 -0.000000064 -0.000000414 24 6 0.000000234 0.000000502 -0.000000989 25 6 -0.000001023 -0.000000481 0.000005216 26 6 0.000000203 -0.000000198 -0.000000993 27 6 -0.000000004 0.000002332 -0.000000624 28 6 0.000000095 0.000000913 -0.000000653 29 6 -0.000000195 0.000003444 -0.000000236 30 6 -0.000000132 0.000002753 -0.000000349 31 6 -0.000000315 0.000003895 0.000000099 32 1 0.000000639 -0.000001806 -0.000002389 33 1 -0.000000242 -0.000001622 0.000001649 34 1 0.000000048 -0.000003150 0.000000772 35 1 0.000000408 0.000002190 -0.000002576 36 1 0.000000609 0.000001339 -0.000003176 37 1 0.000000906 0.000000729 -0.000004418 38 1 -0.000000518 0.000001438 0.000001923 39 1 -0.000000279 0.000002606 0.000000467 40 1 0.000000404 -0.000002923 -0.000001020 41 1 -0.000000238 0.000002766 0.000000227 42 1 -0.000000339 -0.000004156 0.000003018 43 1 0.000000597 -0.000003402 -0.000001672 44 1 -0.000001379 0.000000446 0.000006187 45 1 0.000000406 -0.000001595 -0.000001360 46 1 -0.000000058 0.000002860 -0.000000539 47 1 0.000000147 0.000000370 -0.000000704 48 1 -0.000000343 0.000004856 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006187 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000029 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 3.64D-12 DEPred=-7.84D-12 R=-4.64D-01 Trust test=-4.64D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-1.69545384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00004 -0.00004 -3.07006 D90 0.07128 -0.00000 0.00000 -0.00004 -0.00004 0.07124 D91 0.07357 -0.00000 0.00000 -0.00004 -0.00004 0.07353 D92 -3.06832 -0.00000 0.00000 -0.00004 -0.00004 -3.06836 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000197 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.358683D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564425 2.599775 2 9 0 -3.557542 -0.955206 1.729966 3 9 0 -6.923253 -0.957185 -1.512646 4 8 0 -0.782797 0.323024 -1.210282 5 7 0 -2.190482 1.985942 0.815547 6 7 0 1.565191 -1.041340 0.233704 7 7 0 -1.982645 2.729254 -0.292309 8 7 0 -3.806307 3.454628 0.811004 9 7 0 8.667012 0.761019 -1.745555 10 6 0 -1.503978 -0.181566 -0.113329 11 6 0 -0.863018 -1.542978 0.272747 12 6 0 -1.380922 0.814006 1.059681 13 6 0 -2.968598 -0.394081 -0.487067 14 6 0 -0.774500 -2.470706 -0.935646 15 6 0 0.493438 -1.360961 0.887043 16 6 0 -3.929607 -0.773109 0.443005 17 6 0 -3.407209 -0.213335 -1.795955 18 6 0 2.658350 -0.932579 1.061957 19 6 0 -5.260546 -0.969044 0.133870 20 6 0 -4.733951 -0.399442 -2.159452 21 6 0 -3.286286 2.421618 1.449549 22 6 0 2.399022 -1.179753 2.382811 23 6 0 -5.637144 -0.774503 -1.182860 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976693 3.597027 -0.247138 26 6 0 5.120960 -0.528691 1.253757 27 6 0 4.036991 -0.265474 -0.881525 28 6 0 6.333023 -0.185280 0.687637 29 6 0 5.244356 0.078558 -1.459341 30 6 0 6.401079 0.120835 -0.675772 31 6 0 7.651095 0.474179 -1.265736 32 1 0 -1.516350 -1.984671 1.025791 33 1 0 -0.338592 1.115787 1.145184 34 1 0 -1.705204 0.377037 1.998919 35 1 0 -0.101482 -2.047674 -1.677026 36 1 0 -1.756167 -2.607077 -1.386165 37 1 0 -0.393829 -3.444380 -0.632707 38 1 0 -1.026784 1.259148 -1.300722 39 1 0 -2.679455 0.074536 -2.539655 40 1 0 -5.971758 -1.258725 0.891668 41 1 0 -5.066922 -0.258354 -3.176676 42 1 0 -3.653724 1.967973 2.354740 43 1 0 3.073732 -1.158479 3.221080 44 1 0 -3.098698 4.356360 -1.001186 45 1 0 5.086030 -0.768798 2.306792 46 1 0 3.137243 -0.299761 -1.477168 47 1 0 7.227837 -0.154773 1.291997 48 1 0 5.298216 0.315161 -2.512095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941221 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075652 4.858812 7 N 5.852282 4.488334 6.284001 2.841171 1.350205 8 N 7.008606 4.511432 5.880374 4.799391 2.183564 9 N 9.328493 12.824367 15.686390 9.475086 11.222515 10 C 3.786665 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543394 2.883933 6.361715 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140960 6.358525 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664773 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785898 3.399288 5.780869 4.212630 1.338865 22 C 1.710317 5.996439 10.105886 5.029178 5.791501 23 C 7.462298 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066768 5.110339 6.666049 25 C 6.972032 4.996914 6.157735 4.057082 2.083992 26 C 4.692396 8.702016 12.365260 6.453778 7.744197 27 C 4.963132 8.060555 11.000170 4.866700 6.835959 28 C 6.063432 9.975094 13.459789 7.382098 8.796629 29 C 6.277313 9.418798 12.211729 6.037249 8.005626 30 C 6.748423 10.301436 13.394040 7.206571 8.917263 31 C 8.171208 11.689778 14.646549 8.435429 10.172207 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236859 3.872031 7.397232 2.524681 2.072516 34 H 3.184679 2.297469 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910336 2.510428 5.181399 36 H 4.820709 3.960291 5.425581 3.092552 5.111946 37 H 3.909476 4.667685 7.042287 3.831217 5.900321 38 H 5.131445 4.526938 6.302808 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329440 3.892293 40 H 6.938939 2.573578 2.603267 5.817683 4.983142 41 H 8.298887 5.180634 2.589078 4.749571 5.408199 42 H 5.648158 2.990747 5.848337 4.863893 2.123798 43 H 2.442509 6.799893 11.062929 6.058436 6.586799 44 H 7.925262 5.990197 6.566778 4.655632 3.121579 45 H 4.421377 8.664804 12.603432 6.928566 7.922123 46 H 4.892391 7.452212 10.082016 3.978166 6.234230 47 H 6.760356 10.823904 14.448641 8.405947 9.670283 48 H 7.097906 9.901179 12.328101 6.218802 8.363330 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028513 2.251491 0.000000 9 N 7.589587 10.927080 13.014424 0.000000 10 C 3.206157 2.955339 4.401934 10.344162 0.000000 11 C 2.479790 4.452508 5.824839 10.010166 1.553489 12 C 3.578285 2.420356 3.594053 10.432312 1.543457 13 C 4.636130 3.281046 4.147205 11.760335 1.526419 14 C 2.980708 5.377089 6.881295 10.012100 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245514 12.877040 2.557949 17 C 5.434139 3.598495 4.517685 12.113576 2.540576 18 C 1.375802 6.064808 7.816800 6.845028 4.389795 19 C 6.826850 4.960209 4.705550 14.159882 3.846171 20 C 6.768930 4.565594 4.953584 13.457481 3.829727 21 C 6.083353 2.197314 1.321087 12.483894 3.520764 22 C 2.309349 6.452566 7.902795 7.752271 4.739251 23 C 7.345167 5.140502 5.021256 14.397338 4.310281 24 C 2.448499 6.838589 8.750997 5.378753 5.505865 25 C 6.509559 1.320303 1.352110 12.077419 4.057654 26 C 3.734543 7.966538 9.785650 4.820136 6.773420 27 C 2.820550 6.749192 8.844272 4.820511 5.594596 28 C 4.865297 8.865953 10.773586 3.501916 7.877826 29 C 4.202004 7.785737 9.923045 3.501749 6.886177 30 C 5.056048 8.788500 10.840453 2.586257 7.930809 31 C 6.448516 9.941925 12.019484 1.159565 9.250590 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018010 2.715248 4.196058 9.464837 2.150607 34 H 3.977846 3.295395 3.911182 11.034101 2.194111 35 H 2.727892 5.317448 7.084585 9.207603 2.809715 36 H 4.013343 5.451995 6.765715 10.959739 2.750784 37 H 3.219166 6.383883 7.831068 10.051003 3.485418 38 H 3.790124 2.022814 4.123745 9.716774 1.926986 39 H 5.191697 3.547342 4.890985 11.394919 2.708208 40 H 7.568736 5.763575 5.187618 15.010926 4.704396 41 H 7.498578 5.172827 5.592583 13.845872 4.699421 42 H 6.386848 3.221634 2.148615 13.041077 3.915774 43 H 3.348707 7.281849 8.626944 7.722481 5.747006 44 H 7.239611 2.096557 2.144263 12.325279 4.891236 45 H 4.094910 8.304087 9.957327 5.620079 7.044859 46 H 2.438928 6.065647 8.218519 5.636988 4.838901 47 H 5.828511 9.780624 11.619443 3.483766 8.844221 48 H 4.828559 7.985376 10.187815 3.483556 7.229845 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065129 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816287 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376860 22 C 3.901948 4.473670 6.137168 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544281 6.993923 5.289852 3.574053 25 C 5.581895 3.464025 3.998322 6.491616 6.157095 26 C 6.148101 6.641910 8.275841 6.581895 4.716048 27 C 5.193693 5.855539 7.017865 5.293054 4.109099 28 C 7.334744 7.787292 9.377829 7.640359 5.960096 29 C 6.552063 7.126055 8.283799 6.557411 5.490807 30 C 7.512328 8.003238 9.385713 7.633646 6.287952 31 C 8.884029 9.332758 10.683543 8.931515 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587628 5.716929 3.413998 5.323684 6.974751 42 H 4.944645 2.859099 3.758266 6.230444 5.516781 43 H 4.933407 5.329755 7.130528 5.814568 3.485204 44 H 6.436098 4.443669 4.779951 7.212144 7.011177 45 H 6.334656 6.773627 8.533645 6.910550 4.843372 46 H 4.539810 5.299990 6.186315 4.506438 3.702073 47 H 8.272116 8.666211 10.353242 8.623417 6.853540 48 H 7.012048 7.590606 8.540725 6.864701 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182212 6.836634 4.138273 4.804062 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715250 1.466499 9.231322 9.083544 25 C 4.525752 4.135582 7.347433 5.119586 4.766201 26 C 9.090094 9.062552 2.502870 10.451016 10.430051 27 C 8.091894 7.500335 2.474430 9.379245 8.864563 28 C 10.282361 10.051922 3.768526 11.633219 11.429334 29 C 9.407755 8.663030 3.750569 10.676553 10.014253 30 C 10.429471 9.877702 4.258803 11.740395 11.245483 31 C 11.772348 11.092335 5.685475 13.067222 12.447944 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631032 5.440121 5.704009 34 H 2.948164 4.200766 4.651193 4.234478 5.202719 35 H 4.557805 3.782429 4.045014 5.573036 4.940564 36 H 3.381293 2.936642 5.318384 4.156241 3.786664 37 H 4.560106 4.568726 4.300795 5.513607 5.517178 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353263 4.695438 7.065887 4.017488 5.210516 43 H 7.544068 8.250245 2.210291 8.889711 9.512423 44 H 5.393287 4.648543 8.085359 5.858487 5.160745 45 H 9.206271 9.448608 2.733142 10.574183 10.794248 46 H 7.338357 6.552782 2.660254 8.577077 7.901338 47 H 11.206769 11.074433 4.640916 12.568373 12.452178 48 H 9.750367 8.750805 4.615148 10.960738 10.063766 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761440 8.801034 0.000000 24 C 7.896413 2.531834 9.738137 0.000000 25 C 2.087146 7.657190 5.202293 8.122614 0.000000 26 C 8.912039 3.017879 11.033327 1.399100 9.211200 27 C 8.141545 3.764935 9.692203 1.398722 8.032006 28 C 9.995375 4.397607 12.129749 2.417551 10.092098 29 C 9.312541 4.943825 10.918388 2.418300 9.024118 30 C 10.181141 5.202204 12.082118 2.792497 10.010507 31 C 11.436415 6.605427 13.347036 4.219188 11.123830 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780973 6.088320 4.662067 3.880037 34 H 2.642337 4.406317 5.187477 5.937529 4.126717 35 H 6.316092 4.846450 5.701641 4.826102 6.494156 36 H 5.972463 5.788612 4.296701 6.344171 6.424794 37 H 6.863821 4.692749 5.909590 5.329495 7.510077 38 H 3.744419 5.590420 5.040342 5.599569 3.221469 39 H 4.668060 7.182955 3.362987 7.318945 4.213303 40 H 4.589981 8.502922 2.156410 9.959659 5.817699 41 H 5.635146 9.353993 2.137023 9.740794 5.274013 42 H 1.077115 6.822367 4.895891 8.238496 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441032 44 H 3.128021 8.504405 5.727344 8.732624 1.077061 45 H 9.000516 2.719316 11.276709 2.156614 9.517903 46 H 7.565269 4.027256 8.792148 2.139464 7.353784 47 H 10.826328 5.055483 13.115514 3.397027 10.980772 48 H 9.686354 5.882193 11.069612 3.398077 9.185575 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702877 5.016090 6.812677 6.247296 7.051878 34 H 6.926191 6.456205 8.163868 7.768207 8.539990 35 H 6.178244 4.575590 7.103731 5.757277 6.927355 36 H 7.654002 6.268847 8.694868 7.498354 8.630575 37 H 6.517122 5.458894 7.590492 6.699519 7.673552 38 H 6.893220 5.304905 7.759297 6.383271 7.540522 39 H 8.694845 6.926446 9.576412 7.997117 9.269968 40 H 11.122609 10.213022 12.353199 11.537625 12.547794 41 H 11.112819 9.388770 12.037316 10.458738 11.743652 42 H 9.189155 8.637638 10.351369 9.863718 10.662785 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824014 8.502571 10.603583 9.387015 10.406312 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370143 3.318767 0.000000 34 H 9.909982 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719848 4.512907 1.770738 37 H 8.970878 2.478189 4.894801 4.821658 1.768292 38 H 8.713380 4.021779 2.544920 3.482242 3.454397 39 H 10.416471 4.278499 4.487971 4.651809 3.448746 40 H 13.901060 4.516153 6.118426 4.701617 6.456064 41 H 12.881625 5.766061 6.551629 6.204165 5.486912 42 H 11.964038 4.685922 3.630336 2.540554 6.708127 43 H 6.614329 5.154682 4.596258 5.166209 5.904583 44 H 11.432382 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858969 6.894097 6.664579 46 H 4.584599 5.546139 4.578421 5.999211 3.685714 47 H 2.667719 8.937572 7.673768 8.976735 8.131241 48 H 2.667347 8.015247 6.766853 8.330724 5.952904 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609046 2.381088 0.000000 40 H 4.977729 6.181754 5.966492 4.938706 0.000000 41 H 4.436612 6.201640 4.705818 2.493313 4.286128 42 H 6.206946 6.988942 4.556934 5.337546 4.233845 43 H 6.830306 5.665775 6.565505 8.234413 9.341151 44 H 7.102116 8.264601 3.738351 4.569099 6.585328 45 H 7.989547 6.769657 7.381952 9.192498 11.158731 46 H 5.410864 4.803147 4.449770 5.924775 9.460702 47 H 9.690132 8.521490 8.766991 10.624903 13.251727 48 H 7.718258 7.075707 6.508776 7.981347 11.877500 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392871 7.468863 0.000000 44 H 5.468295 4.156283 9.291925 0.000000 45 H 11.550386 9.158357 2.244352 10.207827 0.000000 46 H 8.378447 8.120552 4.776501 7.796985 4.282069 47 H 13.082081 11.137496 4.688856 11.499840 2.448299 48 H 10.402243 10.322552 6.323704 9.440461 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063436316 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665274273 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3040. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000616 -0.000003132 -0.000002041 2 9 0.000000406 -0.000003356 -0.000000754 3 9 0.000000111 0.000000010 -0.000000531 4 8 -0.000000242 0.000001435 0.000000616 5 7 -0.000000423 -0.000001767 0.000002884 6 7 0.000000296 0.000000202 -0.000001356 7 7 -0.000000951 -0.000000181 0.000004009 8 7 -0.000000823 -0.000001961 0.000005008 9 7 -0.000000424 0.000004832 0.000000379 10 6 0.000000008 -0.000000310 0.000000062 11 6 0.000000454 -0.000000608 -0.000001832 12 6 -0.000000131 -0.000001800 0.000001377 13 6 0.000000082 -0.000000200 -0.000000164 14 6 0.000000590 0.000001014 -0.000003071 15 6 0.000000441 -0.000001159 -0.000001754 16 6 0.000000253 -0.000001708 -0.000000588 17 6 -0.000000140 0.000001396 0.000000150 18 6 0.000000358 -0.000000613 -0.000001298 19 6 0.000000169 -0.000001709 -0.000000742 20 6 -0.000000103 0.000001494 0.000000041 21 6 -0.000000614 -0.000003000 0.000003631 22 6 0.000000574 -0.000002579 -0.000001711 23 6 0.000000138 -0.000000054 -0.000000380 24 6 0.000000128 0.000000493 -0.000000981 25 6 -0.000001167 -0.000000608 0.000005150 26 6 0.000000270 -0.000000195 -0.000001068 27 6 -0.000000057 0.000002337 -0.000000539 28 6 0.000000078 0.000000903 -0.000000711 29 6 -0.000000164 0.000003464 -0.000000227 30 6 -0.000000116 0.000002735 -0.000000208 31 6 -0.000000237 0.000003888 0.000000059 32 1 0.000000635 -0.000001816 -0.000002365 33 1 -0.000000254 -0.000001637 0.000001648 34 1 0.000000035 -0.000003175 0.000000800 35 1 0.000000419 0.000002207 -0.000002599 36 1 0.000000594 0.000001328 -0.000003195 37 1 0.000000916 0.000000717 -0.000004426 38 1 -0.000000498 0.000001422 0.000001878 39 1 -0.000000275 0.000002600 0.000000474 40 1 0.000000426 -0.000002917 -0.000001004 41 1 -0.000000237 0.000002758 0.000000253 42 1 -0.000000435 -0.000004244 0.000003141 43 1 0.000000593 -0.000003418 -0.000001701 44 1 -0.000001374 0.000000419 0.000006239 45 1 0.000000394 -0.000001624 -0.000001334 46 1 -0.000000090 0.000002877 -0.000000557 47 1 0.000000118 0.000000353 -0.000000736 48 1 -0.000000344 0.000004888 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006239 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000030 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 3.05D-11 DEPred=-8.36D-12 R=-3.65D+00 Trust test=-3.65D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.77936479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00004 0.00004 -3.07002 D90 0.07124 0.00000 0.00000 0.00004 0.00004 0.07128 D91 0.07353 0.00000 0.00000 0.00004 0.00004 0.07357 D92 -3.06836 0.00000 0.00000 0.00004 0.00004 -3.06832 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.280545D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564437 2.599780 2 9 0 -3.557543 -0.955189 1.729971 3 9 0 -6.923254 -0.957183 -1.512641 4 8 0 -0.782795 0.323008 -1.210288 5 7 0 -2.190471 1.985943 0.815531 6 7 0 1.565187 -1.041343 0.233710 7 7 0 -1.982636 2.729245 -0.292331 8 7 0 -3.806284 3.454643 0.810989 9 7 0 8.666996 0.761055 -1.745553 10 6 0 -1.503976 -0.181573 -0.113331 11 6 0 -0.863020 -1.542985 0.272754 12 6 0 -1.380915 0.814006 1.059672 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470721 -0.935633 15 6 0 0.493435 -1.360967 0.887049 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407207 -0.213351 -1.795956 18 6 0 2.658348 -0.932585 1.061962 19 6 0 -5.260548 -0.969033 0.133876 20 6 0 -4.733950 -0.399456 -2.159452 21 6 0 -3.286268 2.421633 1.449538 22 6 0 2.399022 -1.179766 2.382815 23 6 0 -5.637144 -0.774503 -1.182857 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976677 3.597026 -0.247160 26 6 0 5.120965 -0.528736 1.253749 27 6 0 4.036974 -0.265421 -0.881510 28 6 0 6.333025 -0.185316 0.687629 29 6 0 5.244336 0.078620 -1.459326 30 6 0 6.401069 0.120853 -0.675769 31 6 0 7.651082 0.474207 -1.265733 32 1 0 -1.516355 -1.984671 1.025801 33 1 0 -0.338584 1.115784 1.145173 34 1 0 -1.705198 0.377044 1.998914 35 1 0 -0.101486 -2.047695 -1.677016 36 1 0 -1.756172 -2.607093 -1.386151 37 1 0 -0.393836 -3.444394 -0.632688 38 1 0 -1.026780 1.259131 -1.300735 39 1 0 -2.679452 0.074511 -2.539659 40 1 0 -5.971760 -1.258704 0.891676 41 1 0 -5.066920 -0.258376 -3.176677 42 1 0 -3.653704 1.967996 2.354734 43 1 0 3.073733 -1.158492 3.221084 44 1 0 -3.098681 4.356354 -1.001213 45 1 0 5.086044 -0.768887 2.306774 46 1 0 3.137218 -0.299675 -1.477143 47 1 0 7.227846 -0.154844 1.291980 48 1 0 5.298186 0.315264 -2.512071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518678 4.240064 6.279773 0.000000 5 N 4.941231 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075647 4.858800 7 N 5.852293 4.488329 6.283997 2.841169 1.350205 8 N 7.008614 4.511431 5.880388 4.799394 2.183564 9 N 9.328493 12.824357 15.686380 9.475070 11.222482 10 C 3.786670 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543403 2.883931 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822548 14 C 3.954060 4.140964 6.358526 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290720 16 C 5.210164 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921506 4.310580 5.664766 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785906 3.399288 5.780879 4.212633 1.338865 22 C 1.710317 5.996441 10.105887 5.029182 5.791505 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066764 5.110333 6.666035 25 C 6.972042 4.996911 6.157738 4.057084 2.083992 26 C 4.692397 8.702020 12.365261 6.453784 7.744206 27 C 4.963131 8.060540 11.000158 4.866674 6.835910 28 C 6.063433 9.975095 13.459788 7.382098 8.796630 29 C 6.277311 9.418782 12.211715 6.037223 8.005574 30 C 6.748423 10.301427 13.394032 7.206558 8.917236 31 C 8.171207 11.689769 14.646539 8.435414 10.172176 32 H 2.788452 2.392099 6.060857 3.295996 4.032917 33 H 3.236870 3.872030 7.397232 2.524681 2.072517 34 H 3.184687 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974480 6.910337 2.510428 5.181397 36 H 4.820705 3.960296 5.425582 3.092553 5.111947 37 H 3.909467 4.667691 7.042289 3.831217 5.900321 38 H 5.131454 4.526936 6.302805 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938942 2.573578 2.603267 5.817683 4.983140 41 H 8.298888 5.180633 2.589078 4.749571 5.408202 42 H 5.648164 2.990750 5.848352 4.863896 2.123798 43 H 2.442510 6.799896 11.062931 6.058441 6.586805 44 H 7.925272 5.990193 6.566780 4.655633 3.121579 45 H 4.421378 8.664815 12.603438 6.928581 7.922157 46 H 4.892388 7.452188 10.081998 3.978121 6.234154 47 H 6.760358 10.823909 14.448643 8.405954 9.670298 48 H 7.097904 9.901157 12.328082 6.218764 8.363259 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028502 2.251491 0.000000 9 N 7.589586 10.927044 13.014379 0.000000 10 C 3.206151 2.955338 4.401938 10.344147 0.000000 11 C 2.479790 4.452506 5.824842 10.010164 1.553489 12 C 3.578274 2.420356 3.594054 10.432287 1.543457 13 C 4.636126 3.281043 4.147214 11.760322 1.526419 14 C 2.980712 5.377087 6.881301 10.012107 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074046 4.245520 12.877028 2.557949 17 C 5.434135 3.598495 4.517699 12.113563 2.540576 18 C 1.375802 6.064803 7.816791 6.845028 4.389792 19 C 6.826848 4.960204 4.705557 14.159871 3.846171 20 C 6.768927 4.565593 4.953601 13.457468 3.829727 21 C 6.083342 2.197314 1.321087 12.483855 3.520767 22 C 2.309349 6.452573 7.902797 7.752271 4.739254 23 C 7.345164 5.140498 5.021269 14.397326 4.310281 24 C 2.448498 6.838576 8.750979 5.378753 5.505859 25 C 6.509549 1.320303 1.352110 12.077377 4.057656 26 C 3.734541 7.966551 9.785658 4.820136 6.773424 27 C 2.820550 6.749138 8.844214 4.820511 5.594574 28 C 4.865295 8.865957 10.773583 3.501916 7.877826 29 C 4.202003 7.785681 9.922983 3.501749 6.886155 30 C 5.056046 8.788472 10.840418 2.586257 7.930797 31 C 6.448514 9.941892 12.019443 1.159565 9.250577 32 H 3.318610 4.916899 5.905595 10.905047 2.132823 33 H 3.017997 2.715250 4.196056 9.464809 2.150606 34 H 3.977836 3.295395 3.911182 11.034079 2.194111 35 H 2.727896 5.317446 7.084590 9.207609 2.809714 36 H 4.013347 5.451993 6.765724 10.959746 2.750785 37 H 3.219173 6.383882 7.831073 10.051017 3.485418 38 H 3.790118 2.022813 4.123747 9.716751 1.926986 39 H 5.191692 3.547344 4.891000 11.394904 2.708207 40 H 7.568734 5.763569 5.187623 15.010916 4.704396 41 H 7.498575 5.172827 5.592602 13.845859 4.699421 42 H 6.386837 3.221634 2.148615 13.041040 3.915779 43 H 3.348707 7.281858 8.626947 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325233 4.891237 45 H 4.094907 8.304127 9.957363 5.620079 7.044872 46 H 2.438929 6.065562 8.218435 5.636988 4.838866 47 H 5.828509 9.780644 11.619457 3.483766 8.844226 48 H 4.828559 7.985294 10.187729 3.483556 7.229815 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994423 5.376859 22 C 3.901949 4.473673 6.137170 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544269 6.993918 5.289856 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641917 8.275843 6.581889 4.716048 27 C 5.193692 5.855499 7.017847 5.293071 4.109098 28 C 7.334742 7.787292 9.377828 7.640355 5.960095 29 C 6.552061 7.126016 8.283781 6.557426 5.490806 30 C 7.512326 8.003217 9.385703 7.633652 6.287951 31 C 8.884027 9.332735 10.683531 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560889 4.885708 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587627 5.716930 3.413997 5.323681 6.974750 42 H 4.944648 2.859099 3.758275 6.230450 5.516780 43 H 4.933408 5.329760 7.130530 5.814566 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334654 6.773653 8.533656 6.910534 4.843371 46 H 4.539809 5.299929 6.186287 4.506468 3.702072 47 H 8.272114 8.666222 10.353246 8.623408 6.853539 48 H 7.012047 7.590553 8.540699 6.864725 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410764 4.182224 6.836625 4.138280 4.804074 22 C 6.631724 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083540 25 C 4.525751 4.135589 7.347426 5.119585 4.766208 26 C 9.090097 9.062554 2.502870 10.451018 10.430052 27 C 8.091879 7.500317 2.474429 9.379232 8.864548 28 C 10.282361 10.051920 3.768525 11.633219 11.429333 29 C 9.407739 8.663012 3.750569 10.676538 10.014236 30 C 10.429462 9.877692 4.258803 11.740387 11.245474 31 C 11.772338 11.092323 5.685474 13.067212 12.447933 32 H 2.762487 3.830824 4.305384 3.980708 4.797047 33 H 4.117811 4.453458 3.631025 5.440120 5.704010 34 H 2.948164 4.200767 4.651187 4.234478 5.202721 35 H 4.557807 3.782427 4.045016 5.573038 4.940562 36 H 3.381298 2.936641 5.318385 4.156245 3.786663 37 H 4.560110 4.568724 4.300797 5.513612 5.517177 38 H 3.949306 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353271 4.695451 7.065878 4.017499 5.210531 43 H 7.544071 8.250247 2.210291 8.889713 9.512424 44 H 5.393286 4.648550 8.085354 5.858485 5.160751 45 H 9.206281 9.448616 2.733142 10.574191 10.794255 46 H 7.338334 6.552755 2.660253 8.577057 7.901316 47 H 11.206773 11.074436 4.640916 12.568377 12.452180 48 H 9.750344 8.750779 4.615147 10.960717 10.063743 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761450 8.801035 0.000000 24 C 7.896396 2.531834 9.738133 0.000000 25 C 2.087146 7.657196 5.202296 8.122598 0.000000 26 C 8.912046 3.017880 11.033329 1.399100 9.211212 27 C 8.141493 3.764934 9.692189 1.398722 8.031948 28 C 9.995372 4.397609 12.129748 2.417550 10.092100 29 C 9.312487 4.943824 10.918373 2.418300 9.024056 30 C 10.181110 5.202204 12.082110 2.792497 10.010474 31 C 11.436380 6.605427 13.347026 4.219188 11.123792 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780978 6.088320 4.662052 3.880037 34 H 2.642336 4.406320 5.187478 5.937518 4.126717 35 H 6.316095 4.846449 5.701642 4.826106 6.494157 36 H 5.972471 5.788610 4.296703 6.344174 6.424798 37 H 6.863825 4.692744 5.909592 5.329501 7.510079 38 H 3.744422 5.590428 5.040339 5.599561 3.221470 39 H 4.668072 7.182956 3.362987 7.318939 4.213313 40 H 4.589985 8.502924 2.156410 9.959656 5.817697 41 H 5.635160 9.353994 2.137022 9.740789 5.274022 42 H 1.077115 6.822366 4.895905 8.238479 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441038 44 H 3.128021 8.504411 5.727346 8.732608 1.077061 45 H 9.000549 2.719319 11.276716 2.156614 9.517943 46 H 7.565193 4.027253 8.792128 2.139464 7.353696 47 H 10.826340 5.055485 13.115516 3.397027 10.980791 48 H 9.686278 5.882191 11.069592 3.398077 9.185485 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118261 8.060074 7.492661 8.367447 33 H 5.702886 5.016042 6.812677 6.247250 7.051854 34 H 6.926197 6.456171 8.163868 7.768173 8.539972 35 H 6.178237 4.575607 7.103726 5.757293 6.927360 36 H 7.653996 6.268862 8.694864 7.498368 8.630580 37 H 6.517111 5.458925 7.590486 6.699548 7.673563 38 H 6.893230 5.304868 7.759301 6.383233 7.540504 39 H 8.694846 6.926427 9.576410 7.997097 9.269957 40 H 11.122612 10.213009 12.353199 11.537611 12.547787 41 H 11.112820 9.388755 12.037314 10.458722 11.743642 42 H 9.189159 8.637590 10.351364 9.863667 10.662755 43 H 2.908291 4.307746 4.241278 5.305488 5.281415 44 H 9.824028 8.502512 10.603585 9.386949 10.406278 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370117 3.318767 0.000000 34 H 9.909961 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478189 4.894799 4.821658 1.768292 38 H 8.713359 4.021779 2.544922 3.482243 3.454396 39 H 10.416457 4.278496 4.487972 4.651811 3.448741 40 H 13.901051 4.516155 6.118425 4.701617 6.456067 41 H 12.881613 5.766059 6.551630 6.204166 5.486910 42 H 11.964003 4.685926 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596265 5.166212 5.904581 44 H 11.432342 6.842598 4.767222 5.174695 7.102938 45 H 4.570285 6.834523 5.859001 6.894121 6.664564 46 H 4.584599 5.546141 4.578348 5.999160 3.685747 47 H 2.667719 8.937571 7.673781 8.976744 8.131232 48 H 2.667347 8.015248 6.766790 8.330678 5.952928 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061703 4.609042 2.381088 0.000000 40 H 4.977734 6.181760 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206955 6.988948 4.556937 5.337559 4.233854 43 H 6.830304 5.665769 6.565513 8.234415 9.341153 44 H 7.102120 8.264603 3.738352 4.569109 6.585325 45 H 7.989532 6.769628 7.381979 9.192506 11.158740 46 H 5.410890 4.803198 4.449706 5.924746 9.460684 47 H 9.690123 8.521474 8.767004 10.624906 13.251730 48 H 7.718279 7.075749 6.508719 7.981318 11.877481 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392872 7.468862 0.000000 44 H 5.468304 4.156283 9.291933 0.000000 45 H 11.550392 9.158386 2.244359 10.207869 0.000000 46 H 8.378425 8.120483 4.776498 7.796894 4.282069 47 H 13.082083 11.137506 4.688860 11.499861 2.448300 48 H 10.402221 10.322483 6.323702 9.440365 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067586085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669424091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 951. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2460 1007. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3276. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2397 768. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000697 -0.000003380 -0.000001998 2 9 0.000000399 -0.000003322 -0.000000893 3 9 0.000000116 0.000000007 -0.000000521 4 8 -0.000000217 0.000001325 0.000000645 5 7 -0.000000635 -0.000001685 0.000003064 6 7 0.000000291 0.000000066 -0.000001437 7 7 -0.000000747 -0.000000209 0.000003872 8 7 -0.000001101 -0.000002428 0.000005127 9 7 -0.000000383 0.000004817 0.000000363 10 6 0.000000022 -0.000000269 -0.000000012 11 6 0.000000432 -0.000000633 -0.000001863 12 6 -0.000000206 -0.000001835 0.000001303 13 6 0.000000005 -0.000000231 -0.000000091 14 6 0.000000615 0.000001020 -0.000003110 15 6 0.000000448 -0.000000928 -0.000001697 16 6 0.000000215 -0.000001756 -0.000000506 17 6 -0.000000114 0.000001409 0.000000150 18 6 0.000000314 -0.000000696 -0.000001397 19 6 0.000000358 -0.000001701 -0.000000638 20 6 -0.000000109 0.000001512 0.000000002 21 6 -0.000000573 -0.000002768 0.000003679 22 6 0.000000476 -0.000002393 -0.000001598 23 6 0.000000043 -0.000000066 -0.000000411 24 6 0.000000233 0.000000500 -0.000000990 25 6 -0.000000993 -0.000000446 0.000005243 26 6 0.000000204 -0.000000198 -0.000000992 27 6 -0.000000003 0.000002334 -0.000000627 28 6 0.000000095 0.000000913 -0.000000651 29 6 -0.000000199 0.000003443 -0.000000237 30 6 -0.000000130 0.000002754 -0.000000350 31 6 -0.000000322 0.000003894 0.000000102 32 1 0.000000639 -0.000001806 -0.000002390 33 1 -0.000000243 -0.000001622 0.000001648 34 1 0.000000048 -0.000003149 0.000000772 35 1 0.000000409 0.000002191 -0.000002577 36 1 0.000000609 0.000001338 -0.000003176 37 1 0.000000906 0.000000729 -0.000004419 38 1 -0.000000519 0.000001438 0.000001924 39 1 -0.000000277 0.000002607 0.000000465 40 1 0.000000405 -0.000002923 -0.000001021 41 1 -0.000000238 0.000002766 0.000000226 42 1 -0.000000338 -0.000004155 0.000003018 43 1 0.000000596 -0.000003401 -0.000001672 44 1 -0.000001380 0.000000445 0.000006184 45 1 0.000000406 -0.000001595 -0.000001360 46 1 -0.000000056 0.000002860 -0.000000539 47 1 0.000000146 0.000000369 -0.000000704 48 1 -0.000000343 0.000004856 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006184 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000031 Search for a local minimum. Step number 229 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -3.00D-11 DEPred=-8.28D-12 R= 3.62D+00 Trust test= 3.62D+00 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.91318249D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00004 -0.00004 -3.07006 D90 0.07128 -0.00000 0.00000 -0.00004 -0.00004 0.07124 D91 0.07357 -0.00000 0.00000 -0.00004 -0.00004 0.07353 D92 -3.06832 -0.00000 0.00000 -0.00004 -0.00004 -3.06836 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.666107D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564425 2.599775 2 9 0 -3.557542 -0.955207 1.729965 3 9 0 -6.923253 -0.957185 -1.512646 4 8 0 -0.782797 0.323025 -1.210282 5 7 0 -2.190482 1.985942 0.815547 6 7 0 1.565191 -1.041340 0.233704 7 7 0 -1.982645 2.729254 -0.292309 8 7 0 -3.806307 3.454628 0.811005 9 7 0 8.667012 0.761018 -1.745555 10 6 0 -1.503978 -0.181566 -0.113329 11 6 0 -0.863018 -1.542978 0.272747 12 6 0 -1.380922 0.814006 1.059681 13 6 0 -2.968598 -0.394081 -0.487067 14 6 0 -0.774500 -2.470706 -0.935646 15 6 0 0.493438 -1.360961 0.887043 16 6 0 -3.929606 -0.773109 0.443005 17 6 0 -3.407209 -0.213335 -1.795955 18 6 0 2.658350 -0.932578 1.061957 19 6 0 -5.260546 -0.969044 0.133870 20 6 0 -4.733951 -0.399442 -2.159452 21 6 0 -3.286286 2.421618 1.449549 22 6 0 2.399022 -1.179753 2.382811 23 6 0 -5.637144 -0.774503 -1.182860 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976693 3.597027 -0.247137 26 6 0 5.120960 -0.528690 1.253757 27 6 0 4.036992 -0.265475 -0.881525 28 6 0 6.333022 -0.185280 0.687637 29 6 0 5.244357 0.078557 -1.459341 30 6 0 6.401079 0.120835 -0.675772 31 6 0 7.651095 0.474179 -1.265736 32 1 0 -1.516350 -1.984671 1.025791 33 1 0 -0.338592 1.115788 1.145184 34 1 0 -1.705204 0.377037 1.998920 35 1 0 -0.101482 -2.047674 -1.677026 36 1 0 -1.756167 -2.607077 -1.386166 37 1 0 -0.393829 -3.444380 -0.632707 38 1 0 -1.026784 1.259148 -1.300722 39 1 0 -2.679456 0.074537 -2.539654 40 1 0 -5.971757 -1.258726 0.891668 41 1 0 -5.066922 -0.258353 -3.176676 42 1 0 -3.653724 1.967972 2.354740 43 1 0 3.073732 -1.158479 3.221080 44 1 0 -3.098698 4.356360 -1.001185 45 1 0 5.086030 -0.768796 2.306792 46 1 0 3.137244 -0.299762 -1.477168 47 1 0 7.227836 -0.154772 1.291998 48 1 0 5.298216 0.315159 -2.512095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941221 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075652 4.858812 7 N 5.852282 4.488334 6.284001 2.841171 1.350205 8 N 7.008606 4.511432 5.880374 4.799391 2.183564 9 N 9.328493 12.824368 15.686391 9.475086 11.222516 10 C 3.786665 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543394 2.883933 6.361715 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140959 6.358525 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664773 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785898 3.399288 5.780869 4.212630 1.338865 22 C 1.710317 5.996439 10.105886 5.029178 5.791501 23 C 7.462298 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066768 5.110339 6.666050 25 C 6.972032 4.996915 6.157735 4.057082 2.083992 26 C 4.692396 8.702016 12.365260 6.453778 7.744196 27 C 4.963132 8.060555 11.000170 4.866701 6.835960 28 C 6.063432 9.975094 13.459789 7.382097 8.796629 29 C 6.277313 9.418799 12.211729 6.037250 8.005627 30 C 6.748423 10.301436 13.394041 7.206571 8.917263 31 C 8.171208 11.689779 14.646549 8.435430 10.172207 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236859 3.872031 7.397232 2.524681 2.072516 34 H 3.184679 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910336 2.510428 5.181398 36 H 4.820709 3.960291 5.425581 3.092552 5.111946 37 H 3.909476 4.667685 7.042287 3.831217 5.900321 38 H 5.131445 4.526938 6.302808 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329440 3.892293 40 H 6.938939 2.573578 2.603267 5.817683 4.983142 41 H 8.298887 5.180634 2.589078 4.749571 5.408199 42 H 5.648158 2.990747 5.848337 4.863893 2.123798 43 H 2.442509 6.799893 11.062929 6.058436 6.586799 44 H 7.925261 5.990197 6.566778 4.655632 3.121579 45 H 4.421377 8.664803 12.603431 6.928566 7.922122 46 H 4.892392 7.452212 10.082017 3.978167 6.234231 47 H 6.760356 10.823904 14.448641 8.405947 9.670283 48 H 7.097906 9.901180 12.328101 6.218803 8.363332 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028513 2.251491 0.000000 9 N 7.589587 10.927080 13.014424 0.000000 10 C 3.206157 2.955339 4.401934 10.344162 0.000000 11 C 2.479790 4.452508 5.824839 10.010166 1.553489 12 C 3.578285 2.420356 3.594053 10.432312 1.543457 13 C 4.636130 3.281046 4.147205 11.760335 1.526419 14 C 2.980708 5.377089 6.881295 10.012100 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245514 12.877040 2.557949 17 C 5.434139 3.598495 4.517684 12.113576 2.540576 18 C 1.375802 6.064808 7.816800 6.845028 4.389795 19 C 6.826850 4.960209 4.705549 14.159882 3.846171 20 C 6.768930 4.565594 4.953584 13.457481 3.829727 21 C 6.083353 2.197314 1.321087 12.483895 3.520764 22 C 2.309349 6.452566 7.902795 7.752271 4.739251 23 C 7.345167 5.140502 5.021256 14.397338 4.310281 24 C 2.448499 6.838589 8.750998 5.378753 5.505865 25 C 6.509559 1.320303 1.352110 12.077420 4.057655 26 C 3.734543 7.966538 9.785650 4.820136 6.773420 27 C 2.820550 6.749193 8.844273 4.820511 5.594597 28 C 4.865297 8.865953 10.773586 3.501916 7.877826 29 C 4.202004 7.785738 9.923046 3.501749 6.886177 30 C 5.056048 8.788500 10.840453 2.586257 7.930809 31 C 6.448516 9.941925 12.019484 1.159565 9.250590 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018010 2.715248 4.196058 9.464838 2.150607 34 H 3.977846 3.295395 3.911182 11.034102 2.194111 35 H 2.727892 5.317448 7.084585 9.207603 2.809715 36 H 4.013343 5.451995 6.765715 10.959739 2.750784 37 H 3.219166 6.383883 7.831068 10.051003 3.485418 38 H 3.790124 2.022815 4.123745 9.716774 1.926986 39 H 5.191697 3.547342 4.890984 11.394919 2.708208 40 H 7.568736 5.763576 5.187618 15.010926 4.704396 41 H 7.498578 5.172827 5.592582 13.845872 4.699421 42 H 6.386848 3.221634 2.148615 13.041078 3.915774 43 H 3.348707 7.281849 8.626944 7.722481 5.747006 44 H 7.239612 2.096557 2.144263 12.325279 4.891236 45 H 4.094910 8.304086 9.957327 5.620079 7.044859 46 H 2.438928 6.065649 8.218521 5.636988 4.838902 47 H 5.828511 9.780624 11.619443 3.483766 8.844221 48 H 4.828559 7.985377 10.187817 3.483556 7.229846 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065129 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816287 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376860 22 C 3.901948 4.473670 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544281 6.993923 5.289852 3.574053 25 C 5.581896 3.464025 3.998322 6.491616 6.157095 26 C 6.148101 6.641909 8.275841 6.581896 4.716048 27 C 5.193693 5.855539 7.017865 5.293054 4.109099 28 C 7.334744 7.787292 9.377829 7.640359 5.960096 29 C 6.552063 7.126056 8.283800 6.557410 5.490807 30 C 7.512328 8.003238 9.385713 7.633646 6.287952 31 C 8.884029 9.332758 10.683543 8.931515 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587628 5.716929 3.413998 5.323684 6.974751 42 H 4.944645 2.859099 3.758266 6.230444 5.516781 43 H 4.933407 5.329755 7.130528 5.814568 3.485204 44 H 6.436098 4.443669 4.779952 7.212144 7.011177 45 H 6.334656 6.773626 8.533645 6.910551 4.843372 46 H 4.539810 5.299991 6.186316 4.506438 3.702073 47 H 8.272116 8.666211 10.353242 8.623418 6.853540 48 H 7.012048 7.590607 8.540725 6.864701 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182212 6.836634 4.138273 4.804062 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715250 1.466499 9.231322 9.083544 25 C 4.525752 4.135582 7.347433 5.119586 4.766201 26 C 9.090094 9.062552 2.502870 10.451015 10.430051 27 C 8.091895 7.500335 2.474430 9.379246 8.864563 28 C 10.282361 10.051922 3.768526 11.633219 11.429334 29 C 9.407755 8.663031 3.750569 10.676553 10.014253 30 C 10.429471 9.877702 4.258803 11.740395 11.245484 31 C 11.772348 11.092336 5.685475 13.067222 12.447944 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631032 5.440121 5.704009 34 H 2.948164 4.200766 4.651193 4.234478 5.202719 35 H 4.557804 3.782429 4.045014 5.573036 4.940564 36 H 3.381293 2.936642 5.318384 4.156241 3.786664 37 H 4.560106 4.568726 4.300795 5.513607 5.517178 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353263 4.695438 7.065887 4.017487 5.210516 43 H 7.544068 8.250245 2.210291 8.889711 9.512423 44 H 5.393288 4.648543 8.085359 5.858487 5.160745 45 H 9.206271 9.448607 2.733142 10.574182 10.794248 46 H 7.338358 6.552783 2.660254 8.577078 7.901339 47 H 11.206769 11.074433 4.640916 12.568373 12.452178 48 H 9.750367 8.750806 4.615148 10.960738 10.063766 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761439 8.801034 0.000000 24 C 7.896414 2.531834 9.738137 0.000000 25 C 2.087146 7.657190 5.202293 8.122614 0.000000 26 C 8.912039 3.017879 11.033327 1.399100 9.211200 27 C 8.141546 3.764935 9.692203 1.398722 8.032007 28 C 9.995375 4.397607 12.129749 2.417551 10.092098 29 C 9.312542 4.943825 10.918388 2.418300 9.024119 30 C 10.181142 5.202204 12.082118 2.792497 10.010507 31 C 11.436416 6.605427 13.347036 4.219188 11.123831 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780973 6.088320 4.662067 3.880037 34 H 2.642337 4.406317 5.187477 5.937529 4.126717 35 H 6.316092 4.846450 5.701641 4.826102 6.494156 36 H 5.972463 5.788612 4.296701 6.344171 6.424794 37 H 6.863821 4.692750 5.909590 5.329495 7.510077 38 H 3.744419 5.590420 5.040342 5.599569 3.221469 39 H 4.668060 7.182955 3.362987 7.318945 4.213303 40 H 4.589980 8.502922 2.156410 9.959659 5.817699 41 H 5.635146 9.353993 2.137023 9.740794 5.274013 42 H 1.077115 6.822367 4.895890 8.238497 3.143558 43 H 7.510343 1.076282 9.768392 2.937898 8.441032 44 H 3.128021 8.504405 5.727344 8.732624 1.077061 45 H 9.000516 2.719316 11.276709 2.156614 9.517902 46 H 7.565271 4.027256 8.792148 2.139464 7.353786 47 H 10.826328 5.055483 13.115514 3.397027 10.980772 48 H 9.686355 5.882193 11.069613 3.398077 9.185576 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702877 5.016091 6.812677 6.247297 7.051878 34 H 6.926190 6.456205 8.163868 7.768208 8.539991 35 H 6.178244 4.575589 7.103731 5.757277 6.927355 36 H 7.654002 6.268847 8.694868 7.498354 8.630575 37 H 6.517123 5.458894 7.590492 6.699519 7.673552 38 H 6.893220 5.304906 7.759297 6.383272 7.540522 39 H 8.694845 6.926447 9.576412 7.997118 9.269969 40 H 11.122609 10.213022 12.353199 11.537625 12.547795 41 H 11.112819 9.388770 12.037316 10.458739 11.743652 42 H 9.189154 8.637639 10.351368 9.863719 10.662785 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824014 8.502572 10.603582 9.387016 10.406312 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370144 3.318767 0.000000 34 H 9.909982 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719849 4.512907 1.770738 37 H 8.970877 2.478189 4.894801 4.821658 1.768292 38 H 8.713380 4.021779 2.544920 3.482242 3.454397 39 H 10.416471 4.278499 4.487971 4.651809 3.448746 40 H 13.901060 4.516153 6.118426 4.701617 6.456064 41 H 12.881625 5.766061 6.551629 6.204165 5.486912 42 H 11.964038 4.685922 3.630336 2.540554 6.708127 43 H 6.614329 5.154682 4.596258 5.166209 5.904583 44 H 11.432383 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858969 6.894097 6.664579 46 H 4.584599 5.546139 4.578422 5.999211 3.685713 47 H 2.667719 8.937572 7.673768 8.976734 8.131241 48 H 2.667347 8.015247 6.766854 8.330725 5.952904 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609046 2.381088 0.000000 40 H 4.977729 6.181754 5.966492 4.938706 0.000000 41 H 4.436613 6.201640 4.705818 2.493313 4.286128 42 H 6.206946 6.988942 4.556934 5.337546 4.233845 43 H 6.830306 5.665775 6.565505 8.234413 9.341151 44 H 7.102116 8.264601 3.738351 4.569099 6.585328 45 H 7.989547 6.769658 7.381952 9.192498 11.158731 46 H 5.410864 4.803146 4.449771 5.924776 9.460703 47 H 9.690132 8.521490 8.766991 10.624903 13.251727 48 H 7.718257 7.075706 6.508777 7.981347 11.877501 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392871 7.468863 0.000000 44 H 5.468295 4.156283 9.291925 0.000000 45 H 11.550386 9.158357 2.244352 10.207826 0.000000 46 H 8.378447 8.120553 4.776501 7.796987 4.282069 47 H 13.082081 11.137496 4.688856 11.499839 2.448299 48 H 10.402244 10.322554 6.323704 9.440462 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063361818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665199774 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000613 -0.000003120 -0.000002042 2 9 0.000000406 -0.000003356 -0.000000752 3 9 0.000000110 0.000000009 -0.000000531 4 8 -0.000000241 0.000001437 0.000000619 5 7 -0.000000425 -0.000001764 0.000002878 6 7 0.000000296 0.000000207 -0.000001353 7 7 -0.000000929 -0.000000159 0.000004026 8 7 -0.000000790 -0.000001927 0.000005037 9 7 -0.000000426 0.000004831 0.000000381 10 6 0.000000005 -0.000000311 0.000000061 11 6 0.000000454 -0.000000606 -0.000001832 12 6 -0.000000129 -0.000001800 0.000001377 13 6 0.000000079 -0.000000199 -0.000000170 14 6 0.000000589 0.000001013 -0.000003072 15 6 0.000000441 -0.000001170 -0.000001754 16 6 0.000000257 -0.000001707 -0.000000591 17 6 -0.000000140 0.000001395 0.000000155 18 6 0.000000359 -0.000000606 -0.000001299 19 6 0.000000167 -0.000001709 -0.000000742 20 6 -0.000000101 0.000001494 0.000000043 21 6 -0.000000634 -0.000003017 0.000003616 22 6 0.000000577 -0.000002589 -0.000001711 23 6 0.000000139 -0.000000052 -0.000000383 24 6 0.000000127 0.000000494 -0.000000980 25 6 -0.000001202 -0.000000651 0.000005120 26 6 0.000000269 -0.000000196 -0.000001069 27 6 -0.000000058 0.000002336 -0.000000536 28 6 0.000000078 0.000000903 -0.000000713 29 6 -0.000000162 0.000003464 -0.000000227 30 6 -0.000000117 0.000002734 -0.000000206 31 6 -0.000000232 0.000003889 0.000000057 32 1 0.000000635 -0.000001816 -0.000002364 33 1 -0.000000253 -0.000001638 0.000001649 34 1 0.000000034 -0.000003175 0.000000800 35 1 0.000000419 0.000002207 -0.000002598 36 1 0.000000594 0.000001328 -0.000003195 37 1 0.000000916 0.000000716 -0.000004426 38 1 -0.000000497 0.000001422 0.000001877 39 1 -0.000000276 0.000002599 0.000000475 40 1 0.000000425 -0.000002917 -0.000001003 41 1 -0.000000237 0.000002758 0.000000254 42 1 -0.000000436 -0.000004245 0.000003142 43 1 0.000000593 -0.000003419 -0.000001701 44 1 -0.000001372 0.000000420 0.000006241 45 1 0.000000394 -0.000001624 -0.000001334 46 1 -0.000000092 0.000002877 -0.000000557 47 1 0.000000118 0.000000353 -0.000000736 48 1 -0.000000344 0.000004888 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006241 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000032 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 3.41D-11 DEPred=-8.67D-12 R=-3.94D+00 Trust test=-3.94D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-2.07382096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00004 0.00004 -3.07002 D90 0.07124 0.00000 0.00000 0.00004 0.00004 0.07127 D91 0.07353 0.00000 0.00000 0.00004 0.00004 0.07357 D92 -3.06836 0.00000 0.00000 0.00004 0.00004 -3.06832 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-8.850891D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564437 2.599780 2 9 0 -3.557543 -0.955189 1.729971 3 9 0 -6.923254 -0.957182 -1.512641 4 8 0 -0.782795 0.323008 -1.210288 5 7 0 -2.190471 1.985943 0.815531 6 7 0 1.565187 -1.041343 0.233710 7 7 0 -1.982636 2.729245 -0.292331 8 7 0 -3.806284 3.454643 0.810989 9 7 0 8.666996 0.761055 -1.745553 10 6 0 -1.503976 -0.181574 -0.113331 11 6 0 -0.863020 -1.542985 0.272754 12 6 0 -1.380915 0.814006 1.059672 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470721 -0.935633 15 6 0 0.493435 -1.360967 0.887049 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407207 -0.213351 -1.795956 18 6 0 2.658348 -0.932585 1.061962 19 6 0 -5.260548 -0.969033 0.133876 20 6 0 -4.733950 -0.399456 -2.159452 21 6 0 -3.286268 2.421633 1.449538 22 6 0 2.399022 -1.179766 2.382815 23 6 0 -5.637144 -0.774503 -1.182857 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976677 3.597026 -0.247160 26 6 0 5.120964 -0.528735 1.253749 27 6 0 4.036974 -0.265421 -0.881510 28 6 0 6.333024 -0.185316 0.687629 29 6 0 5.244336 0.078620 -1.459326 30 6 0 6.401069 0.120853 -0.675769 31 6 0 7.651082 0.474207 -1.265733 32 1 0 -1.516355 -1.984671 1.025801 33 1 0 -0.338584 1.115784 1.145173 34 1 0 -1.705198 0.377044 1.998914 35 1 0 -0.101486 -2.047695 -1.677016 36 1 0 -1.756172 -2.607093 -1.386152 37 1 0 -0.393836 -3.444394 -0.632688 38 1 0 -1.026780 1.259131 -1.300735 39 1 0 -2.679452 0.074511 -2.539659 40 1 0 -5.971760 -1.258704 0.891676 41 1 0 -5.066920 -0.258376 -3.176677 42 1 0 -3.653704 1.967996 2.354734 43 1 0 3.073733 -1.158492 3.221084 44 1 0 -3.098681 4.356354 -1.001213 45 1 0 5.086044 -0.768886 2.306774 46 1 0 3.137218 -0.299675 -1.477143 47 1 0 7.227846 -0.154843 1.291980 48 1 0 5.298186 0.315264 -2.512071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518678 4.240064 6.279773 0.000000 5 N 4.941231 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075647 4.858800 7 N 5.852293 4.488328 6.283997 2.841169 1.350205 8 N 7.008614 4.511431 5.880388 4.799395 2.183564 9 N 9.328493 12.824357 15.686380 9.475070 11.222482 10 C 3.786670 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543403 2.883931 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822548 14 C 3.954060 4.140964 6.358526 2.807209 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210164 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921506 4.310580 5.664766 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785906 3.399288 5.780880 4.212633 1.338865 22 C 1.710317 5.996441 10.105887 5.029183 5.791505 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066764 5.110333 6.666035 25 C 6.972042 4.996910 6.157738 4.057084 2.083992 26 C 4.692397 8.702020 12.365261 6.453783 7.744206 27 C 4.963131 8.060540 11.000158 4.866674 6.835910 28 C 6.063433 9.975095 13.459788 7.382098 8.796630 29 C 6.277311 9.418782 12.211715 6.037223 8.005574 30 C 6.748423 10.301427 13.394032 7.206558 8.917236 31 C 8.171207 11.689769 14.646539 8.435414 10.172176 32 H 2.788452 2.392100 6.060857 3.295996 4.032917 33 H 3.236870 3.872030 7.397232 2.524681 2.072517 34 H 3.184687 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974480 6.910337 2.510428 5.181397 36 H 4.820705 3.960296 5.425583 3.092553 5.111947 37 H 3.909467 4.667691 7.042289 3.831217 5.900321 38 H 5.131454 4.526936 6.302805 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938942 2.573578 2.603267 5.817683 4.983140 41 H 8.298888 5.180633 2.589078 4.749571 5.408203 42 H 5.648164 2.990750 5.848352 4.863896 2.123798 43 H 2.442510 6.799896 11.062931 6.058441 6.586805 44 H 7.925272 5.990193 6.566780 4.655633 3.121579 45 H 4.421378 8.664815 12.603438 6.928581 7.922157 46 H 4.892388 7.452188 10.081998 3.978121 6.234154 47 H 6.760358 10.823909 14.448643 8.405954 9.670298 48 H 7.097904 9.901157 12.328082 6.218764 8.363259 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028502 2.251491 0.000000 9 N 7.589586 10.927044 13.014378 0.000000 10 C 3.206151 2.955338 4.401938 10.344147 0.000000 11 C 2.479790 4.452506 5.824842 10.010164 1.553489 12 C 3.578274 2.420356 3.594054 10.432287 1.543457 13 C 4.636126 3.281043 4.147214 11.760322 1.526419 14 C 2.980712 5.377087 6.881301 10.012107 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074046 4.245520 12.877028 2.557949 17 C 5.434135 3.598495 4.517699 12.113562 2.540576 18 C 1.375802 6.064803 7.816791 6.845028 4.389792 19 C 6.826848 4.960204 4.705558 14.159871 3.846171 20 C 6.768927 4.565593 4.953601 13.457468 3.829727 21 C 6.083342 2.197314 1.321087 12.483855 3.520767 22 C 2.309349 6.452573 7.902797 7.752271 4.739254 23 C 7.345164 5.140498 5.021270 14.397326 4.310281 24 C 2.448498 6.838576 8.750979 5.378753 5.505859 25 C 6.509549 1.320303 1.352110 12.077377 4.057656 26 C 3.734541 7.966551 9.785658 4.820136 6.773424 27 C 2.820550 6.749138 8.844214 4.820511 5.594574 28 C 4.865295 8.865957 10.773583 3.501916 7.877826 29 C 4.202003 7.785680 9.922983 3.501749 6.886155 30 C 5.056046 8.788472 10.840418 2.586257 7.930797 31 C 6.448514 9.941892 12.019443 1.159565 9.250577 32 H 3.318611 4.916899 5.905595 10.905047 2.132823 33 H 3.017996 2.715250 4.196056 9.464809 2.150606 34 H 3.977836 3.295395 3.911182 11.034079 2.194111 35 H 2.727896 5.317446 7.084590 9.207609 2.809715 36 H 4.013347 5.451993 6.765724 10.959746 2.750785 37 H 3.219173 6.383882 7.831073 10.051018 3.485418 38 H 3.790118 2.022813 4.123747 9.716751 1.926986 39 H 5.191692 3.547344 4.891001 11.394904 2.708207 40 H 7.568734 5.763569 5.187624 15.010916 4.704396 41 H 7.498575 5.172827 5.592602 13.845859 4.699421 42 H 6.386837 3.221634 2.148615 13.041039 3.915779 43 H 3.348707 7.281858 8.626947 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325233 4.891237 45 H 4.094907 8.304126 9.957363 5.620079 7.044872 46 H 2.438929 6.065562 8.218435 5.636988 4.838866 47 H 5.828509 9.780643 11.619457 3.483766 8.844226 48 H 4.828559 7.985294 10.187729 3.483556 7.229815 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994423 5.376859 22 C 3.901949 4.473673 6.137170 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544269 6.993918 5.289856 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641917 8.275843 6.581889 4.716048 27 C 5.193692 5.855499 7.017847 5.293071 4.109098 28 C 7.334742 7.787292 9.377828 7.640355 5.960095 29 C 6.552061 7.126016 8.283781 6.557426 5.490806 30 C 7.512326 8.003217 9.385703 7.633652 6.287951 31 C 8.884027 9.332735 10.683531 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560889 4.885708 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587627 5.716930 3.413997 5.323681 6.974750 42 H 4.944648 2.859099 3.758276 6.230450 5.516780 43 H 4.933408 5.329760 7.130530 5.814566 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334654 6.773653 8.533656 6.910534 4.843371 46 H 4.539809 5.299929 6.186287 4.506468 3.702072 47 H 8.272114 8.666222 10.353246 8.623408 6.853539 48 H 7.012047 7.590553 8.540699 6.864725 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410764 4.182224 6.836625 4.138280 4.804074 22 C 6.631724 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083540 25 C 4.525751 4.135589 7.347426 5.119585 4.766208 26 C 9.090097 9.062554 2.502870 10.451018 10.430052 27 C 8.091879 7.500317 2.474429 9.379232 8.864548 28 C 10.282360 10.051920 3.768525 11.633219 11.429333 29 C 9.407739 8.663012 3.750569 10.676538 10.014236 30 C 10.429462 9.877692 4.258803 11.740387 11.245474 31 C 11.772338 11.092323 5.685474 13.067212 12.447933 32 H 2.762487 3.830824 4.305384 3.980708 4.797047 33 H 4.117811 4.453458 3.631024 5.440120 5.704010 34 H 2.948164 4.200767 4.651186 4.234478 5.202721 35 H 4.557807 3.782427 4.045016 5.573038 4.940562 36 H 3.381298 2.936641 5.318385 4.156245 3.786663 37 H 4.560110 4.568724 4.300797 5.513612 5.517177 38 H 3.949306 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353271 4.695452 7.065877 4.017499 5.210531 43 H 7.544071 8.250247 2.210291 8.889713 9.512425 44 H 5.393286 4.648550 8.085354 5.858485 5.160751 45 H 9.206281 9.448616 2.733142 10.574191 10.794255 46 H 7.338334 6.552755 2.660253 8.577057 7.901316 47 H 11.206773 11.074436 4.640916 12.568377 12.452180 48 H 9.750344 8.750779 4.615147 10.960717 10.063743 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761450 8.801035 0.000000 24 C 7.896396 2.531834 9.738133 0.000000 25 C 2.087146 7.657196 5.202296 8.122598 0.000000 26 C 8.912046 3.017880 11.033329 1.399100 9.211212 27 C 8.141493 3.764934 9.692189 1.398722 8.031948 28 C 9.995372 4.397609 12.129748 2.417550 10.092100 29 C 9.312486 4.943824 10.918373 2.418300 9.024056 30 C 10.181110 5.202204 12.082110 2.792497 10.010474 31 C 11.436379 6.605427 13.347026 4.219188 11.123791 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780978 6.088320 4.662052 3.880037 34 H 2.642336 4.406320 5.187478 5.937518 4.126717 35 H 6.316095 4.846449 5.701642 4.826106 6.494157 36 H 5.972471 5.788610 4.296703 6.344174 6.424798 37 H 6.863825 4.692744 5.909592 5.329501 7.510079 38 H 3.744422 5.590428 5.040339 5.599561 3.221470 39 H 4.668072 7.182956 3.362987 7.318939 4.213313 40 H 4.589985 8.502924 2.156410 9.959656 5.817697 41 H 5.635160 9.353994 2.137022 9.740789 5.274022 42 H 1.077115 6.822366 4.895905 8.238479 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441038 44 H 3.128021 8.504411 5.727346 8.732608 1.077061 45 H 9.000549 2.719319 11.276716 2.156614 9.517943 46 H 7.565193 4.027253 8.792128 2.139464 7.353696 47 H 10.826340 5.055485 13.115516 3.397027 10.980790 48 H 9.686278 5.882191 11.069592 3.398077 9.185485 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118261 8.060074 7.492661 8.367447 33 H 5.702886 5.016042 6.812677 6.247250 7.051853 34 H 6.926196 6.456171 8.163868 7.768173 8.539972 35 H 6.178237 4.575607 7.103726 5.757293 6.927360 36 H 7.653996 6.268862 8.694864 7.498368 8.630580 37 H 6.517111 5.458925 7.590486 6.699548 7.673563 38 H 6.893230 5.304868 7.759301 6.383233 7.540504 39 H 8.694846 6.926427 9.576410 7.997097 9.269957 40 H 11.122612 10.213009 12.353199 11.537611 12.547787 41 H 11.112820 9.388755 12.037314 10.458722 11.743642 42 H 9.189159 8.637589 10.351364 9.863667 10.662755 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824028 8.502512 10.603585 9.386949 10.406278 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370116 3.318767 0.000000 34 H 9.909961 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478189 4.894799 4.821658 1.768292 38 H 8.713359 4.021779 2.544922 3.482243 3.454396 39 H 10.416457 4.278496 4.487972 4.651811 3.448741 40 H 13.901051 4.516155 6.118425 4.701617 6.456067 41 H 12.881613 5.766059 6.551630 6.204166 5.486910 42 H 11.964003 4.685926 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596265 5.166213 5.904581 44 H 11.432341 6.842598 4.767222 5.174695 7.102938 45 H 4.570285 6.834523 5.859001 6.894121 6.664564 46 H 4.584599 5.546141 4.578348 5.999160 3.685747 47 H 2.667719 8.937571 7.673781 8.976744 8.131232 48 H 2.667347 8.015248 6.766790 8.330678 5.952928 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061703 4.609042 2.381088 0.000000 40 H 4.977734 6.181760 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206955 6.988948 4.556937 5.337559 4.233854 43 H 6.830304 5.665769 6.565513 8.234415 9.341153 44 H 7.102120 8.264603 3.738352 4.569109 6.585325 45 H 7.989533 6.769629 7.381979 9.192506 11.158739 46 H 5.410890 4.803198 4.449706 5.924746 9.460684 47 H 9.690124 8.521475 8.767004 10.624906 13.251730 48 H 7.718279 7.075749 6.508719 7.981318 11.877481 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392872 7.468862 0.000000 44 H 5.468304 4.156283 9.291933 0.000000 45 H 11.550392 9.158385 2.244359 10.207869 0.000000 46 H 8.378425 8.120483 4.776498 7.796894 4.282069 47 H 13.082083 11.137505 4.688860 11.499860 2.448300 48 H 10.402221 10.322483 6.323702 9.440364 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067610989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669448996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 4.84D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000702 -0.000003396 -0.000001997 2 9 0.000000399 -0.000003322 -0.000000896 3 9 0.000000117 0.000000007 -0.000000521 4 8 -0.000000217 0.000001322 0.000000643 5 7 -0.000000630 -0.000001690 0.000003070 6 7 0.000000291 0.000000060 -0.000001440 7 7 -0.000000773 -0.000000235 0.000003853 8 7 -0.000001138 -0.000002467 0.000005092 9 7 -0.000000380 0.000004817 0.000000362 10 6 0.000000024 -0.000000267 -0.000000012 11 6 0.000000431 -0.000000633 -0.000001863 12 6 -0.000000210 -0.000001834 0.000001302 13 6 0.000000007 -0.000000232 -0.000000085 14 6 0.000000616 0.000001020 -0.000003109 15 6 0.000000448 -0.000000914 -0.000001696 16 6 0.000000211 -0.000001758 -0.000000503 17 6 -0.000000115 0.000001410 0.000000145 18 6 0.000000314 -0.000000704 -0.000001397 19 6 0.000000361 -0.000001700 -0.000000638 20 6 -0.000000110 0.000001512 0.000000000 21 6 -0.000000551 -0.000002748 0.000003696 22 6 0.000000472 -0.000002380 -0.000001597 23 6 0.000000041 -0.000000067 -0.000000410 24 6 0.000000234 0.000000498 -0.000000990 25 6 -0.000000955 -0.000000396 0.000005277 26 6 0.000000206 -0.000000197 -0.000000991 27 6 -0.000000001 0.000002335 -0.000000631 28 6 0.000000096 0.000000912 -0.000000648 29 6 -0.000000201 0.000003443 -0.000000237 30 6 -0.000000129 0.000002754 -0.000000352 31 6 -0.000000327 0.000003893 0.000000105 32 1 0.000000639 -0.000001807 -0.000002390 33 1 -0.000000244 -0.000001621 0.000001647 34 1 0.000000049 -0.000003149 0.000000772 35 1 0.000000409 0.000002191 -0.000002577 36 1 0.000000609 0.000001339 -0.000003175 37 1 0.000000906 0.000000730 -0.000004419 38 1 -0.000000520 0.000001438 0.000001925 39 1 -0.000000276 0.000002607 0.000000465 40 1 0.000000406 -0.000002922 -0.000001022 41 1 -0.000000238 0.000002766 0.000000226 42 1 -0.000000336 -0.000004153 0.000003018 43 1 0.000000595 -0.000003399 -0.000001672 44 1 -0.000001382 0.000000444 0.000006182 45 1 0.000000406 -0.000001595 -0.000001360 46 1 -0.000000055 0.000002860 -0.000000538 47 1 0.000000145 0.000000369 -0.000000704 48 1 -0.000000343 0.000004856 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006182 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000033 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 4.55D-12 DEPred=-8.85D-12 R=-5.14D-01 Trust test=-5.14D-01 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.28643846D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00004 -0.00004 -3.07006 D90 0.07127 -0.00000 0.00000 -0.00004 -0.00004 0.07124 D91 0.07357 -0.00000 0.00000 -0.00004 -0.00004 0.07353 D92 -3.06832 -0.00000 0.00000 -0.00004 -0.00004 -3.06836 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.244526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564425 2.599775 2 9 0 -3.557542 -0.955207 1.729965 3 9 0 -6.923253 -0.957185 -1.512646 4 8 0 -0.782797 0.323025 -1.210282 5 7 0 -2.190482 1.985942 0.815547 6 7 0 1.565191 -1.041340 0.233704 7 7 0 -1.982645 2.729254 -0.292309 8 7 0 -3.806308 3.454628 0.811005 9 7 0 8.667013 0.761018 -1.745555 10 6 0 -1.503978 -0.181566 -0.113329 11 6 0 -0.863018 -1.542978 0.272747 12 6 0 -1.380922 0.814006 1.059681 13 6 0 -2.968598 -0.394081 -0.487067 14 6 0 -0.774500 -2.470706 -0.935646 15 6 0 0.493438 -1.360961 0.887043 16 6 0 -3.929606 -0.773110 0.443005 17 6 0 -3.407209 -0.213335 -1.795955 18 6 0 2.658350 -0.932578 1.061957 19 6 0 -5.260546 -0.969044 0.133870 20 6 0 -4.733951 -0.399442 -2.159452 21 6 0 -3.286286 2.421618 1.449549 22 6 0 2.399022 -1.179753 2.382810 23 6 0 -5.637144 -0.774503 -1.182860 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976693 3.597027 -0.247137 26 6 0 5.120960 -0.528690 1.253757 27 6 0 4.036992 -0.265475 -0.881525 28 6 0 6.333022 -0.185279 0.687637 29 6 0 5.244357 0.078556 -1.459342 30 6 0 6.401080 0.120835 -0.675772 31 6 0 7.651096 0.474179 -1.265736 32 1 0 -1.516350 -1.984671 1.025791 33 1 0 -0.338592 1.115788 1.145185 34 1 0 -1.705204 0.377037 1.998920 35 1 0 -0.101482 -2.047673 -1.677026 36 1 0 -1.756167 -2.607077 -1.386166 37 1 0 -0.393829 -3.444380 -0.632708 38 1 0 -1.026784 1.259148 -1.300722 39 1 0 -2.679456 0.074537 -2.539654 40 1 0 -5.971757 -1.258726 0.891668 41 1 0 -5.066922 -0.258353 -3.176676 42 1 0 -3.653724 1.967972 2.354740 43 1 0 3.073732 -1.158479 3.221080 44 1 0 -3.098698 4.356360 -1.001185 45 1 0 5.086030 -0.768795 2.306792 46 1 0 3.137244 -0.299763 -1.477168 47 1 0 7.227836 -0.154771 1.291998 48 1 0 5.298217 0.315158 -2.512095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941221 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075652 4.858812 7 N 5.852282 4.488335 6.284001 2.841171 1.350205 8 N 7.008606 4.511432 5.880374 4.799391 2.183564 9 N 9.328493 12.824368 15.686391 9.475087 11.222516 10 C 3.786665 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543394 2.883933 6.361715 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140959 6.358525 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664773 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785898 3.399288 5.780869 4.212630 1.338865 22 C 1.710317 5.996439 10.105886 5.029178 5.791501 23 C 7.462297 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066768 5.110339 6.666050 25 C 6.972032 4.996915 6.157735 4.057082 2.083992 26 C 4.692396 8.702016 12.365260 6.453778 7.744196 27 C 4.963132 8.060556 11.000170 4.866701 6.835961 28 C 6.063432 9.975094 13.459789 7.382097 8.796629 29 C 6.277313 9.418799 12.211730 6.037250 8.005627 30 C 6.748423 10.301436 13.394041 7.206571 8.917263 31 C 8.171208 11.689779 14.646549 8.435430 10.172208 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236859 3.872031 7.397232 2.524681 2.072516 34 H 3.184679 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910336 2.510428 5.181398 36 H 4.820709 3.960291 5.425581 3.092552 5.111946 37 H 3.909476 4.667685 7.042287 3.831217 5.900321 38 H 5.131445 4.526938 6.302808 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329440 3.892292 40 H 6.938939 2.573578 2.603267 5.817683 4.983142 41 H 8.298887 5.180634 2.589078 4.749571 5.408199 42 H 5.648158 2.990747 5.848337 4.863893 2.123798 43 H 2.442509 6.799893 11.062929 6.058436 6.586799 44 H 7.925261 5.990197 6.566778 4.655632 3.121579 45 H 4.421377 8.664803 12.603431 6.928565 7.922121 46 H 4.892392 7.452213 10.082017 3.978168 6.234232 47 H 6.760356 10.823904 14.448641 8.405947 9.670283 48 H 7.097906 9.901180 12.328101 6.218803 8.363332 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028513 2.251491 0.000000 9 N 7.589587 10.927081 13.014425 0.000000 10 C 3.206157 2.955339 4.401934 10.344162 0.000000 11 C 2.479790 4.452508 5.824838 10.010166 1.553489 12 C 3.578285 2.420356 3.594053 10.432312 1.543457 13 C 4.636130 3.281046 4.147205 11.760336 1.526419 14 C 2.980707 5.377089 6.881295 10.012100 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245514 12.877040 2.557949 17 C 5.434139 3.598495 4.517684 12.113577 2.540576 18 C 1.375802 6.064808 7.816800 6.845028 4.389795 19 C 6.826850 4.960209 4.705549 14.159882 3.846171 20 C 6.768930 4.565594 4.953584 13.457481 3.829727 21 C 6.083353 2.197314 1.321087 12.483895 3.520764 22 C 2.309349 6.452566 7.902795 7.752271 4.739251 23 C 7.345167 5.140502 5.021256 14.397338 4.310281 24 C 2.448499 6.838589 8.750998 5.378753 5.505865 25 C 6.509560 1.320303 1.352110 12.077420 4.057655 26 C 3.734543 7.966537 9.785650 4.820136 6.773420 27 C 2.820550 6.749193 8.844273 4.820511 5.594597 28 C 4.865297 8.865953 10.773586 3.501916 7.877826 29 C 4.202004 7.785739 9.923047 3.501749 6.886178 30 C 5.056048 8.788500 10.840454 2.586257 7.930809 31 C 6.448516 9.941926 12.019485 1.159565 9.250590 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018010 2.715248 4.196058 9.464838 2.150607 34 H 3.977846 3.295395 3.911182 11.034102 2.194111 35 H 2.727892 5.317448 7.084585 9.207603 2.809715 36 H 4.013343 5.451995 6.765715 10.959739 2.750784 37 H 3.219166 6.383883 7.831068 10.051003 3.485418 38 H 3.790124 2.022815 4.123745 9.716774 1.926986 39 H 5.191697 3.547342 4.890984 11.394920 2.708208 40 H 7.568736 5.763576 5.187618 15.010926 4.704396 41 H 7.498578 5.172827 5.592582 13.845872 4.699421 42 H 6.386848 3.221634 2.148615 13.041078 3.915774 43 H 3.348707 7.281849 8.626944 7.722481 5.747006 44 H 7.239612 2.096557 2.144263 12.325280 4.891236 45 H 4.094910 8.304086 9.957326 5.620079 7.044859 46 H 2.438928 6.065649 8.218522 5.636988 4.838902 47 H 5.828511 9.780623 11.619442 3.483766 8.844221 48 H 4.828559 7.985378 10.187818 3.483556 7.229846 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816287 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376860 22 C 3.901948 4.473670 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544281 6.993923 5.289852 3.574053 25 C 5.581896 3.464025 3.998322 6.491616 6.157095 26 C 6.148101 6.641909 8.275841 6.581896 4.716048 27 C 5.193693 5.855540 7.017865 5.293054 4.109099 28 C 7.334744 7.787292 9.377829 7.640359 5.960096 29 C 6.552063 7.126056 8.283800 6.557410 5.490807 30 C 7.512328 8.003239 9.385713 7.633646 6.287952 31 C 8.884029 9.332758 10.683543 8.931515 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587629 5.716929 3.413998 5.323684 6.974751 42 H 4.944645 2.859099 3.758266 6.230444 5.516782 43 H 4.933407 5.329755 7.130527 5.814568 3.485204 44 H 6.436098 4.443669 4.779952 7.212144 7.011177 45 H 6.334656 6.773626 8.533645 6.910551 4.843372 46 H 4.539810 5.299991 6.186316 4.506437 3.702073 47 H 8.272116 8.666211 10.353242 8.623418 6.853540 48 H 7.012048 7.590608 8.540725 6.864700 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182212 6.836634 4.138273 4.804061 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715250 1.466499 9.231322 9.083544 25 C 4.525753 4.135582 7.347433 5.119586 4.766201 26 C 9.090094 9.062552 2.502870 10.451015 10.430051 27 C 8.091895 7.500335 2.474430 9.379246 8.864563 28 C 10.282361 10.051922 3.768526 11.633219 11.429334 29 C 9.407755 8.663031 3.750569 10.676553 10.014253 30 C 10.429471 9.877703 4.258803 11.740395 11.245484 31 C 11.772348 11.092336 5.685475 13.067222 12.447945 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631032 5.440121 5.704009 34 H 2.948164 4.200766 4.651193 4.234478 5.202719 35 H 4.557804 3.782429 4.045014 5.573036 4.940564 36 H 3.381293 2.936642 5.318384 4.156241 3.786664 37 H 4.560106 4.568726 4.300795 5.513607 5.517178 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353263 4.695438 7.065887 4.017487 5.210516 43 H 7.544068 8.250245 2.210291 8.889710 9.512423 44 H 5.393288 4.648543 8.085359 5.858487 5.160745 45 H 9.206271 9.448607 2.733142 10.574182 10.794248 46 H 7.338358 6.552783 2.660254 8.577078 7.901339 47 H 11.206768 11.074433 4.640916 12.568373 12.452178 48 H 9.750367 8.750806 4.615148 10.960738 10.063767 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761439 8.801033 0.000000 24 C 7.896414 2.531834 9.738137 0.000000 25 C 2.087146 7.657190 5.202293 8.122615 0.000000 26 C 8.912038 3.017879 11.033327 1.399100 9.211200 27 C 8.141546 3.764935 9.692204 1.398722 8.032007 28 C 9.995375 4.397607 12.129749 2.417551 10.092098 29 C 9.312543 4.943825 10.918389 2.418300 9.024120 30 C 10.181142 5.202204 12.082119 2.792497 10.010507 31 C 11.436416 6.605426 13.347036 4.219188 11.123831 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780973 6.088320 4.662067 3.880037 34 H 2.642337 4.406317 5.187477 5.937530 4.126717 35 H 6.316092 4.846450 5.701641 4.826102 6.494156 36 H 5.972463 5.788612 4.296701 6.344171 6.424794 37 H 6.863821 4.692750 5.909590 5.329495 7.510077 38 H 3.744419 5.590420 5.040342 5.599569 3.221469 39 H 4.668060 7.182955 3.362987 7.318945 4.213303 40 H 4.589980 8.502922 2.156410 9.959659 5.817700 41 H 5.635146 9.353993 2.137023 9.740794 5.274013 42 H 1.077115 6.822367 4.895890 8.238497 3.143558 43 H 7.510343 1.076282 9.768392 2.937898 8.441031 44 H 3.128021 8.504405 5.727344 8.732624 1.077061 45 H 9.000515 2.719316 11.276709 2.156614 9.517902 46 H 7.565271 4.027256 8.792148 2.139464 7.353786 47 H 10.826328 5.055483 13.115514 3.397027 10.980771 48 H 9.686356 5.882193 11.069613 3.398077 9.185577 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702876 5.016092 6.812677 6.247298 7.051879 34 H 6.926190 6.456206 8.163868 7.768208 8.539991 35 H 6.178244 4.575589 7.103731 5.757277 6.927355 36 H 7.654002 6.268847 8.694869 7.498354 8.630575 37 H 6.517123 5.458893 7.590492 6.699518 7.673551 38 H 6.893220 5.304906 7.759297 6.383273 7.540522 39 H 8.694845 6.926447 9.576412 7.997118 9.269969 40 H 11.122609 10.213022 12.353199 11.537625 12.547795 41 H 11.112819 9.388770 12.037316 10.458739 11.743652 42 H 9.189154 8.637639 10.351368 9.863719 10.662786 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824014 8.502573 10.603582 9.387017 10.406313 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370144 3.318767 0.000000 34 H 9.909982 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719849 4.512907 1.770738 37 H 8.970877 2.478189 4.894801 4.821658 1.768292 38 H 8.713380 4.021779 2.544920 3.482242 3.454397 39 H 10.416471 4.278499 4.487971 4.651809 3.448746 40 H 13.901060 4.516153 6.118426 4.701617 6.456064 41 H 12.881625 5.766061 6.551629 6.204165 5.486912 42 H 11.964038 4.685922 3.630336 2.540554 6.708127 43 H 6.614328 5.154682 4.596258 5.166209 5.904583 44 H 11.432383 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858968 6.894097 6.664580 46 H 4.584599 5.546139 4.578423 5.999212 3.685713 47 H 2.667719 8.937572 7.673768 8.976734 8.131242 48 H 2.667347 8.015247 6.766854 8.330725 5.952903 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609047 2.381088 0.000000 40 H 4.977729 6.181754 5.966492 4.938706 0.000000 41 H 4.436613 6.201640 4.705819 2.493313 4.286128 42 H 6.206946 6.988942 4.556934 5.337546 4.233844 43 H 6.830306 5.665775 6.565504 8.234413 9.341151 44 H 7.102116 8.264601 3.738351 4.569099 6.585329 45 H 7.989548 6.769658 7.381951 9.192498 11.158731 46 H 5.410864 4.803145 4.449772 5.924776 9.460703 47 H 9.690133 8.521490 8.766990 10.624903 13.251726 48 H 7.718257 7.075705 6.508777 7.981348 11.877501 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392871 7.468863 0.000000 44 H 5.468295 4.156283 9.291925 0.000000 45 H 11.550385 9.158356 2.244352 10.207825 0.000000 46 H 8.378447 8.120554 4.776501 7.796988 4.282069 47 H 13.082081 11.137496 4.688856 11.499839 2.448299 48 H 10.402244 10.322554 6.323704 9.440463 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063305348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665143305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1296 812. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000608 -0.000003103 -0.000002044 2 9 0.000000406 -0.000003357 -0.000000750 3 9 0.000000109 0.000000009 -0.000000531 4 8 -0.000000242 0.000001440 0.000000622 5 7 -0.000000431 -0.000001758 0.000002870 6 7 0.000000296 0.000000214 -0.000001350 7 7 -0.000000897 -0.000000129 0.000004049 8 7 -0.000000747 -0.000001882 0.000005079 9 7 -0.000000429 0.000004831 0.000000382 10 6 0.000000003 -0.000000313 0.000000060 11 6 0.000000455 -0.000000606 -0.000001832 12 6 -0.000000125 -0.000001800 0.000001377 13 6 0.000000077 -0.000000198 -0.000000175 14 6 0.000000587 0.000001013 -0.000003073 15 6 0.000000440 -0.000001186 -0.000001755 16 6 0.000000261 -0.000001705 -0.000000594 17 6 -0.000000139 0.000001394 0.000000160 18 6 0.000000360 -0.000000596 -0.000001299 19 6 0.000000165 -0.000001710 -0.000000742 20 6 -0.000000100 0.000001494 0.000000045 21 6 -0.000000660 -0.000003039 0.000003596 22 6 0.000000581 -0.000002604 -0.000001712 23 6 0.000000141 -0.000000051 -0.000000385 24 6 0.000000127 0.000000496 -0.000000979 25 6 -0.000001247 -0.000000712 0.000005081 26 6 0.000000267 -0.000000196 -0.000001070 27 6 -0.000000059 0.000002334 -0.000000531 28 6 0.000000078 0.000000904 -0.000000715 29 6 -0.000000160 0.000003464 -0.000000227 30 6 -0.000000117 0.000002734 -0.000000204 31 6 -0.000000228 0.000003890 0.000000055 32 1 0.000000635 -0.000001816 -0.000002364 33 1 -0.000000252 -0.000001639 0.000001650 34 1 0.000000033 -0.000003176 0.000000801 35 1 0.000000419 0.000002207 -0.000002597 36 1 0.000000595 0.000001328 -0.000003195 37 1 0.000000916 0.000000716 -0.000004426 38 1 -0.000000496 0.000001422 0.000001875 39 1 -0.000000278 0.000002599 0.000000476 40 1 0.000000424 -0.000002918 -0.000001003 41 1 -0.000000237 0.000002758 0.000000254 42 1 -0.000000438 -0.000004246 0.000003142 43 1 0.000000593 -0.000003421 -0.000001702 44 1 -0.000001370 0.000000421 0.000006244 45 1 0.000000394 -0.000001625 -0.000001333 46 1 -0.000000093 0.000002877 -0.000000558 47 1 0.000000119 0.000000353 -0.000000737 48 1 -0.000000343 0.000004888 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006244 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000034 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -4.96D-11 DEPred=-9.24D-12 R= 5.36D+00 Trust test= 5.36D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-2.56664255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00004 0.00004 -3.07002 D90 0.07124 0.00000 0.00000 0.00004 0.00004 0.07128 D91 0.07353 0.00000 0.00000 0.00004 0.00004 0.07357 D92 -3.06836 0.00000 0.00000 0.00004 0.00004 -3.06832 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.650621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564437 2.599780 2 9 0 -3.557543 -0.955189 1.729971 3 9 0 -6.923254 -0.957182 -1.512641 4 8 0 -0.782795 0.323008 -1.210288 5 7 0 -2.190471 1.985943 0.815531 6 7 0 1.565187 -1.041343 0.233710 7 7 0 -1.982636 2.729245 -0.292331 8 7 0 -3.806284 3.454643 0.810990 9 7 0 8.666996 0.761055 -1.745553 10 6 0 -1.503976 -0.181574 -0.113331 11 6 0 -0.863020 -1.542985 0.272754 12 6 0 -1.380915 0.814006 1.059672 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470721 -0.935633 15 6 0 0.493435 -1.360967 0.887049 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407207 -0.213351 -1.795956 18 6 0 2.658348 -0.932585 1.061962 19 6 0 -5.260548 -0.969033 0.133876 20 6 0 -4.733950 -0.399456 -2.159452 21 6 0 -3.286267 2.421633 1.449538 22 6 0 2.399022 -1.179766 2.382815 23 6 0 -5.637144 -0.774503 -1.182857 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976677 3.597026 -0.247160 26 6 0 5.120964 -0.528736 1.253749 27 6 0 4.036974 -0.265421 -0.881510 28 6 0 6.333024 -0.185316 0.687629 29 6 0 5.244336 0.078620 -1.459326 30 6 0 6.401069 0.120853 -0.675769 31 6 0 7.651082 0.474207 -1.265733 32 1 0 -1.516355 -1.984671 1.025801 33 1 0 -0.338584 1.115784 1.145173 34 1 0 -1.705198 0.377044 1.998914 35 1 0 -0.101486 -2.047695 -1.677016 36 1 0 -1.756172 -2.607093 -1.386151 37 1 0 -0.393836 -3.444394 -0.632688 38 1 0 -1.026780 1.259131 -1.300735 39 1 0 -2.679452 0.074510 -2.539659 40 1 0 -5.971760 -1.258704 0.891676 41 1 0 -5.066920 -0.258376 -3.176678 42 1 0 -3.653704 1.967996 2.354734 43 1 0 3.073733 -1.158492 3.221084 44 1 0 -3.098681 4.356354 -1.001213 45 1 0 5.086045 -0.768887 2.306774 46 1 0 3.137218 -0.299675 -1.477143 47 1 0 7.227846 -0.154844 1.291979 48 1 0 5.298186 0.315264 -2.512071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518678 4.240064 6.279773 0.000000 5 N 4.941231 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075647 4.858800 7 N 5.852293 4.488328 6.283997 2.841169 1.350205 8 N 7.008614 4.511431 5.880389 4.799395 2.183564 9 N 9.328493 12.824357 15.686379 9.475070 11.222482 10 C 3.786670 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543403 2.883931 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822548 14 C 3.954060 4.140964 6.358526 2.807209 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210164 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921506 4.310580 5.664766 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785906 3.399287 5.780880 4.212633 1.338865 22 C 1.710317 5.996441 10.105887 5.029183 5.791505 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066764 5.110333 6.666035 25 C 6.972042 4.996910 6.157738 4.057084 2.083992 26 C 4.692397 8.702020 12.365261 6.453783 7.744206 27 C 4.963131 8.060540 11.000158 4.866674 6.835909 28 C 6.063433 9.975095 13.459788 7.382098 8.796630 29 C 6.277311 9.418782 12.211715 6.037222 8.005574 30 C 6.748423 10.301427 13.394032 7.206558 8.917236 31 C 8.171207 11.689769 14.646539 8.435414 10.172176 32 H 2.788452 2.392100 6.060857 3.295996 4.032917 33 H 3.236870 3.872030 7.397232 2.524681 2.072517 34 H 3.184687 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974480 6.910337 2.510428 5.181397 36 H 4.820705 3.960296 5.425582 3.092553 5.111947 37 H 3.909467 4.667691 7.042289 3.831217 5.900321 38 H 5.131454 4.526936 6.302805 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938942 2.573578 2.603267 5.817683 4.983140 41 H 8.298888 5.180633 2.589078 4.749571 5.408203 42 H 5.648164 2.990750 5.848352 4.863896 2.123798 43 H 2.442510 6.799896 11.062931 6.058441 6.586805 44 H 7.925272 5.990193 6.566780 4.655633 3.121579 45 H 4.421379 8.664815 12.603438 6.928581 7.922157 46 H 4.892388 7.452188 10.081998 3.978121 6.234154 47 H 6.760358 10.823910 14.448643 8.405954 9.670298 48 H 7.097904 9.901157 12.328081 6.218764 8.363258 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028502 2.251491 0.000000 9 N 7.589586 10.927044 13.014378 0.000000 10 C 3.206151 2.955338 4.401938 10.344147 0.000000 11 C 2.479790 4.452506 5.824842 10.010164 1.553489 12 C 3.578274 2.420356 3.594054 10.432287 1.543457 13 C 4.636126 3.281043 4.147214 11.760322 1.526419 14 C 2.980712 5.377087 6.881302 10.012107 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074046 4.245520 12.877028 2.557949 17 C 5.434135 3.598495 4.517700 12.113562 2.540576 18 C 1.375802 6.064803 7.816791 6.845028 4.389792 19 C 6.826848 4.960204 4.705558 14.159871 3.846171 20 C 6.768927 4.565593 4.953602 13.457468 3.829727 21 C 6.083341 2.197314 1.321087 12.483855 3.520767 22 C 2.309349 6.452573 7.902797 7.752271 4.739254 23 C 7.345164 5.140498 5.021270 14.397326 4.310281 24 C 2.448498 6.838576 8.750978 5.378753 5.505859 25 C 6.509549 1.320303 1.352110 12.077376 4.057656 26 C 3.734541 7.966551 9.785658 4.820136 6.773424 27 C 2.820550 6.749138 8.844214 4.820511 5.594574 28 C 4.865295 8.865957 10.773583 3.501916 7.877826 29 C 4.202003 7.785680 9.922983 3.501749 6.886155 30 C 5.056046 8.788472 10.840417 2.586257 7.930797 31 C 6.448514 9.941892 12.019442 1.159565 9.250577 32 H 3.318611 4.916899 5.905595 10.905047 2.132823 33 H 3.017996 2.715250 4.196056 9.464809 2.150606 34 H 3.977836 3.295395 3.911182 11.034079 2.194111 35 H 2.727896 5.317446 7.084590 9.207609 2.809715 36 H 4.013347 5.451993 6.765725 10.959746 2.750785 37 H 3.219173 6.383882 7.831074 10.051018 3.485418 38 H 3.790118 2.022813 4.123748 9.716751 1.926986 39 H 5.191692 3.547344 4.891001 11.394904 2.708207 40 H 7.568734 5.763569 5.187624 15.010916 4.704396 41 H 7.498575 5.172827 5.592602 13.845859 4.699421 42 H 6.386836 3.221634 2.148615 13.041039 3.915779 43 H 3.348707 7.281858 8.626947 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325233 4.891237 45 H 4.094907 8.304127 9.957363 5.620079 7.044872 46 H 2.438929 6.065562 8.218435 5.636988 4.838865 47 H 5.828509 9.780644 11.619457 3.483766 8.844226 48 H 4.828559 7.985294 10.187728 3.483556 7.229814 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994423 5.376859 22 C 3.901949 4.473673 6.137170 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544268 6.993918 5.289856 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641917 8.275843 6.581889 4.716048 27 C 5.193692 5.855499 7.017846 5.293071 4.109098 28 C 7.334742 7.787292 9.377828 7.640355 5.960095 29 C 6.552061 7.126016 8.283780 6.557427 5.490806 30 C 7.512326 8.003217 9.385703 7.633652 6.287951 31 C 8.884027 9.332735 10.683531 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560889 4.885708 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587627 5.716930 3.413997 5.323681 6.974750 42 H 4.944648 2.859099 3.758276 6.230450 5.516780 43 H 4.933408 5.329760 7.130530 5.814566 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334654 6.773653 8.533656 6.910534 4.843371 46 H 4.539809 5.299929 6.186287 4.506468 3.702072 47 H 8.272114 8.666222 10.353246 8.623408 6.853539 48 H 7.012047 7.590552 8.540698 6.864725 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410764 4.182224 6.836625 4.138280 4.804075 22 C 6.631724 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083539 25 C 4.525751 4.135589 7.347426 5.119585 4.766208 26 C 9.090097 9.062554 2.502870 10.451018 10.430052 27 C 8.091879 7.500317 2.474429 9.379232 8.864548 28 C 10.282361 10.051920 3.768525 11.633219 11.429333 29 C 9.407739 8.663012 3.750569 10.676538 10.014236 30 C 10.429462 9.877692 4.258803 11.740387 11.245473 31 C 11.772338 11.092323 5.685474 13.067212 12.447933 32 H 2.762487 3.830824 4.305384 3.980708 4.797047 33 H 4.117811 4.453458 3.631024 5.440120 5.704010 34 H 2.948164 4.200767 4.651186 4.234478 5.202721 35 H 4.557807 3.782427 4.045016 5.573038 4.940562 36 H 3.381298 2.936641 5.318385 4.156245 3.786663 37 H 4.560110 4.568724 4.300797 5.513612 5.517177 38 H 3.949306 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353272 4.695452 7.065877 4.017499 5.210532 43 H 7.544071 8.250247 2.210291 8.889713 9.512425 44 H 5.393285 4.648549 8.085354 5.858485 5.160751 45 H 9.206281 9.448616 2.733142 10.574191 10.794255 46 H 7.338333 6.552755 2.660253 8.577057 7.901316 47 H 11.206773 11.074436 4.640916 12.568377 12.452180 48 H 9.750344 8.750779 4.615147 10.960717 10.063743 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761450 8.801035 0.000000 24 C 7.896396 2.531834 9.738133 0.000000 25 C 2.087146 7.657196 5.202296 8.122598 0.000000 26 C 8.912046 3.017880 11.033329 1.399100 9.211212 27 C 8.141493 3.764934 9.692189 1.398722 8.031948 28 C 9.995372 4.397609 12.129748 2.417550 10.092100 29 C 9.312486 4.943824 10.918373 2.418300 9.024055 30 C 10.181110 5.202204 12.082110 2.792497 10.010474 31 C 11.436379 6.605427 13.347026 4.219188 11.123791 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780978 6.088320 4.662052 3.880037 34 H 2.642336 4.406320 5.187478 5.937518 4.126717 35 H 6.316095 4.846449 5.701642 4.826106 6.494157 36 H 5.972471 5.788610 4.296703 6.344174 6.424798 37 H 6.863825 4.692744 5.909592 5.329501 7.510079 38 H 3.744422 5.590428 5.040339 5.599561 3.221470 39 H 4.668072 7.182956 3.362987 7.318939 4.213313 40 H 4.589985 8.502924 2.156410 9.959656 5.817696 41 H 5.635161 9.353994 2.137022 9.740789 5.274022 42 H 1.077115 6.822366 4.895905 8.238478 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441039 44 H 3.128021 8.504411 5.727346 8.732608 1.077061 45 H 9.000549 2.719319 11.276716 2.156614 9.517943 46 H 7.565193 4.027253 8.792127 2.139464 7.353696 47 H 10.826340 5.055485 13.115516 3.397027 10.980791 48 H 9.686278 5.882191 11.069591 3.398077 9.185485 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118261 8.060074 7.492661 8.367447 33 H 5.702886 5.016042 6.812677 6.247249 7.051853 34 H 6.926197 6.456170 8.163868 7.768173 8.539972 35 H 6.178237 4.575607 7.103726 5.757293 6.927360 36 H 7.653996 6.268862 8.694864 7.498368 8.630580 37 H 6.517111 5.458925 7.590486 6.699548 7.673564 38 H 6.893230 5.304867 7.759301 6.383233 7.540504 39 H 8.694846 6.926427 9.576410 7.997097 9.269956 40 H 11.122612 10.213009 12.353199 11.537611 12.547787 41 H 11.112820 9.388755 12.037314 10.458722 11.743642 42 H 9.189159 8.637589 10.351364 9.863666 10.662754 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824028 8.502511 10.603585 9.386949 10.406278 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370116 3.318767 0.000000 34 H 9.909961 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478189 4.894799 4.821658 1.768292 38 H 8.713359 4.021779 2.544922 3.482243 3.454396 39 H 10.416457 4.278496 4.487972 4.651811 3.448741 40 H 13.901051 4.516155 6.118425 4.701617 6.456067 41 H 12.881613 5.766059 6.551630 6.204166 5.486910 42 H 11.964003 4.685926 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596265 5.166213 5.904581 44 H 11.432341 6.842598 4.767222 5.174695 7.102938 45 H 4.570285 6.834523 5.859001 6.894121 6.664564 46 H 4.584599 5.546141 4.578347 5.999159 3.685747 47 H 2.667719 8.937571 7.673781 8.976744 8.131232 48 H 2.667347 8.015248 6.766790 8.330678 5.952928 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061703 4.609042 2.381088 0.000000 40 H 4.977734 6.181760 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206955 6.988948 4.556937 5.337559 4.233854 43 H 6.830303 5.665769 6.565513 8.234415 9.341153 44 H 7.102120 8.264603 3.738352 4.569109 6.585324 45 H 7.989532 6.769629 7.381979 9.192506 11.158740 46 H 5.410890 4.803198 4.449706 5.924746 9.460683 47 H 9.690124 8.521475 8.767004 10.624906 13.251730 48 H 7.718279 7.075750 6.508719 7.981318 11.877481 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392872 7.468862 0.000000 44 H 5.468304 4.156283 9.291933 0.000000 45 H 11.550392 9.158386 2.244360 10.207870 0.000000 46 H 8.378425 8.120482 4.776498 7.796893 4.282069 47 H 13.082083 11.137505 4.688860 11.499861 2.448300 48 H 10.402220 10.322483 6.323702 9.440364 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067662046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669500053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3118. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3118. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2704 41. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000707 -0.000003416 -0.000001995 2 9 0.000000399 -0.000003322 -0.000000898 3 9 0.000000118 0.000000008 -0.000000521 4 8 -0.000000216 0.000001318 0.000000641 5 7 -0.000000622 -0.000001698 0.000003081 6 7 0.000000292 0.000000051 -0.000001443 7 7 -0.000000810 -0.000000269 0.000003828 8 7 -0.000001188 -0.000002519 0.000005042 9 7 -0.000000378 0.000004818 0.000000361 10 6 0.000000026 -0.000000266 -0.000000012 11 6 0.000000429 -0.000000632 -0.000001862 12 6 -0.000000214 -0.000001834 0.000001302 13 6 0.000000008 -0.000000233 -0.000000079 14 6 0.000000618 0.000001021 -0.000003109 15 6 0.000000448 -0.000000896 -0.000001695 16 6 0.000000208 -0.000001760 -0.000000501 17 6 -0.000000116 0.000001410 0.000000140 18 6 0.000000312 -0.000000715 -0.000001397 19 6 0.000000364 -0.000001700 -0.000000636 20 6 -0.000000111 0.000001512 -0.000000001 21 6 -0.000000521 -0.000002722 0.000003720 22 6 0.000000467 -0.000002363 -0.000001596 23 6 0.000000039 -0.000000068 -0.000000409 24 6 0.000000235 0.000000496 -0.000000990 25 6 -0.000000904 -0.000000324 0.000005323 26 6 0.000000207 -0.000000197 -0.000000989 27 6 -0.000000000 0.000002337 -0.000000637 28 6 0.000000096 0.000000912 -0.000000645 29 6 -0.000000203 0.000003443 -0.000000237 30 6 -0.000000129 0.000002755 -0.000000355 31 6 -0.000000331 0.000003892 0.000000107 32 1 0.000000639 -0.000001807 -0.000002391 33 1 -0.000000246 -0.000001620 0.000001647 34 1 0.000000050 -0.000003149 0.000000771 35 1 0.000000409 0.000002191 -0.000002578 36 1 0.000000609 0.000001339 -0.000003175 37 1 0.000000906 0.000000731 -0.000004419 38 1 -0.000000520 0.000001438 0.000001928 39 1 -0.000000275 0.000002607 0.000000464 40 1 0.000000407 -0.000002922 -0.000001022 41 1 -0.000000238 0.000002766 0.000000225 42 1 -0.000000334 -0.000004152 0.000003018 43 1 0.000000595 -0.000003397 -0.000001671 44 1 -0.000001385 0.000000443 0.000006179 45 1 0.000000405 -0.000001594 -0.000001361 46 1 -0.000000053 0.000002860 -0.000000537 47 1 0.000000145 0.000000369 -0.000000703 48 1 -0.000000344 0.000004855 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006179 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000036 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= 3.32D-11 DEPred=-9.65D-12 R=-3.44D+00 Trust test=-3.44D+00 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.93142127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 -0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00004 -0.00004 -3.07006 D90 0.07128 -0.00000 0.00000 -0.00004 -0.00004 0.07124 D91 0.07357 -0.00000 0.00000 -0.00004 -0.00004 0.07353 D92 -3.06832 -0.00000 0.00000 -0.00004 -0.00004 -3.06836 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.018735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564425 2.599775 2 9 0 -3.557542 -0.955207 1.729965 3 9 0 -6.923253 -0.957185 -1.512646 4 8 0 -0.782797 0.323025 -1.210282 5 7 0 -2.190482 1.985942 0.815547 6 7 0 1.565191 -1.041340 0.233704 7 7 0 -1.982645 2.729254 -0.292309 8 7 0 -3.806308 3.454628 0.811005 9 7 0 8.667013 0.761018 -1.745555 10 6 0 -1.503978 -0.181566 -0.113329 11 6 0 -0.863018 -1.542978 0.272747 12 6 0 -1.380922 0.814006 1.059681 13 6 0 -2.968598 -0.394081 -0.487067 14 6 0 -0.774500 -2.470706 -0.935646 15 6 0 0.493438 -1.360961 0.887043 16 6 0 -3.929606 -0.773110 0.443005 17 6 0 -3.407209 -0.213335 -1.795955 18 6 0 2.658350 -0.932579 1.061957 19 6 0 -5.260546 -0.969044 0.133870 20 6 0 -4.733951 -0.399442 -2.159452 21 6 0 -3.286286 2.421618 1.449549 22 6 0 2.399022 -1.179753 2.382810 23 6 0 -5.637144 -0.774503 -1.182860 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976693 3.597028 -0.247137 26 6 0 5.120959 -0.528689 1.253757 27 6 0 4.036992 -0.265476 -0.881525 28 6 0 6.333022 -0.185279 0.687637 29 6 0 5.244357 0.078556 -1.459342 30 6 0 6.401080 0.120835 -0.675772 31 6 0 7.651096 0.474179 -1.265736 32 1 0 -1.516350 -1.984671 1.025791 33 1 0 -0.338592 1.115788 1.145184 34 1 0 -1.705204 0.377037 1.998920 35 1 0 -0.101482 -2.047673 -1.677026 36 1 0 -1.756166 -2.607077 -1.386166 37 1 0 -0.393829 -3.444380 -0.632708 38 1 0 -1.026784 1.259148 -1.300722 39 1 0 -2.679456 0.074537 -2.539654 40 1 0 -5.971757 -1.258726 0.891668 41 1 0 -5.066922 -0.258353 -3.176676 42 1 0 -3.653724 1.967972 2.354740 43 1 0 3.073732 -1.158478 3.221080 44 1 0 -3.098698 4.356360 -1.001185 45 1 0 5.086030 -0.768794 2.306793 46 1 0 3.137244 -0.299764 -1.477169 47 1 0 7.227836 -0.154770 1.291998 48 1 0 5.298217 0.315157 -2.512095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941221 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075652 4.858812 7 N 5.852282 4.488335 6.284001 2.841171 1.350205 8 N 7.008606 4.511432 5.880373 4.799391 2.183564 9 N 9.328493 12.824368 15.686391 9.475087 11.222516 10 C 3.786665 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543394 2.883933 6.361715 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140959 6.358525 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664773 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785898 3.399288 5.780869 4.212630 1.338865 22 C 1.710317 5.996439 10.105886 5.029178 5.791501 23 C 7.462297 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066768 5.110340 6.666050 25 C 6.972032 4.996915 6.157735 4.057083 2.083992 26 C 4.692396 8.702016 12.365260 6.453778 7.744196 27 C 4.963133 8.060556 11.000170 4.866701 6.835961 28 C 6.063432 9.975094 13.459789 7.382097 8.796629 29 C 6.277313 9.418799 12.211730 6.037250 8.005627 30 C 6.748423 10.301436 13.394041 7.206571 8.917263 31 C 8.171208 11.689779 14.646549 8.435430 10.172208 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236859 3.872031 7.397232 2.524681 2.072516 34 H 3.184679 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910336 2.510428 5.181398 36 H 4.820709 3.960290 5.425581 3.092552 5.111946 37 H 3.909476 4.667685 7.042287 3.831217 5.900321 38 H 5.131445 4.526938 6.302808 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329440 3.892292 40 H 6.938939 2.573578 2.603267 5.817683 4.983142 41 H 8.298887 5.180634 2.589078 4.749571 5.408199 42 H 5.648158 2.990747 5.848336 4.863893 2.123798 43 H 2.442509 6.799893 11.062929 6.058436 6.586799 44 H 7.925262 5.990198 6.566778 4.655632 3.121579 45 H 4.421377 8.664803 12.603431 6.928565 7.922121 46 H 4.892392 7.452213 10.082017 3.978168 6.234233 47 H 6.760356 10.823904 14.448641 8.405947 9.670282 48 H 7.097906 9.901180 12.328101 6.218803 8.363333 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028513 2.251491 0.000000 9 N 7.589587 10.927081 13.014425 0.000000 10 C 3.206157 2.955339 4.401934 10.344162 0.000000 11 C 2.479790 4.452508 5.824838 10.010166 1.553489 12 C 3.578285 2.420356 3.594053 10.432312 1.543457 13 C 4.636130 3.281046 4.147205 11.760336 1.526419 14 C 2.980707 5.377089 6.881295 10.012100 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245514 12.877040 2.557949 17 C 5.434139 3.598495 4.517684 12.113577 2.540576 18 C 1.375802 6.064808 7.816800 6.845028 4.389795 19 C 6.826850 4.960209 4.705549 14.159882 3.846171 20 C 6.768930 4.565594 4.953583 13.457482 3.829727 21 C 6.083353 2.197314 1.321087 12.483895 3.520764 22 C 2.309349 6.452566 7.902795 7.752271 4.739251 23 C 7.345167 5.140502 5.021255 14.397338 4.310281 24 C 2.448499 6.838589 8.750998 5.378753 5.505865 25 C 6.509560 1.320303 1.352110 12.077420 4.057655 26 C 3.734543 7.966537 9.785650 4.820136 6.773420 27 C 2.820550 6.749194 8.844274 4.820511 5.594597 28 C 4.865297 8.865953 10.773586 3.501916 7.877826 29 C 4.202004 7.785739 9.923047 3.501749 6.886178 30 C 5.056048 8.788500 10.840454 2.586257 7.930809 31 C 6.448516 9.941926 12.019485 1.159565 9.250590 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018010 2.715248 4.196058 9.464838 2.150607 34 H 3.977846 3.295395 3.911182 11.034102 2.194111 35 H 2.727892 5.317448 7.084585 9.207603 2.809715 36 H 4.013343 5.451995 6.765715 10.959739 2.750784 37 H 3.219165 6.383883 7.831068 10.051003 3.485418 38 H 3.790125 2.022815 4.123745 9.716775 1.926986 39 H 5.191697 3.547342 4.890984 11.394920 2.708208 40 H 7.568736 5.763576 5.187618 15.010926 4.704396 41 H 7.498578 5.172827 5.592582 13.845873 4.699421 42 H 6.386848 3.221634 2.148615 13.041078 3.915774 43 H 3.348707 7.281849 8.626944 7.722481 5.747006 44 H 7.239612 2.096557 2.144263 12.325280 4.891236 45 H 4.094910 8.304085 9.957326 5.620079 7.044859 46 H 2.438928 6.065650 8.218522 5.636988 4.838902 47 H 5.828511 9.780623 11.619442 3.483766 8.844221 48 H 4.828559 7.985379 10.187818 3.483556 7.229846 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816287 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376860 22 C 3.901948 4.473669 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544281 6.993923 5.289852 3.574053 25 C 5.581896 3.464025 3.998322 6.491616 6.157095 26 C 6.148101 6.641909 8.275840 6.581896 4.716048 27 C 5.193693 5.855540 7.017865 5.293054 4.109099 28 C 7.334744 7.787292 9.377829 7.640359 5.960096 29 C 6.552063 7.126056 8.283800 6.557410 5.490807 30 C 7.512328 8.003239 9.385713 7.633646 6.287952 31 C 8.884029 9.332759 10.683544 8.931515 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587629 5.716929 3.413998 5.323684 6.974751 42 H 4.944645 2.859099 3.758266 6.230444 5.516782 43 H 4.933407 5.329755 7.130527 5.814568 3.485204 44 H 6.436098 4.443669 4.779952 7.212144 7.011177 45 H 6.334656 6.773626 8.533645 6.910551 4.843372 46 H 4.539811 5.299992 6.186316 4.506437 3.702073 47 H 8.272116 8.666211 10.353242 8.623418 6.853540 48 H 7.012048 7.590608 8.540726 6.864700 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182212 6.836634 4.138273 4.804061 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715250 1.466499 9.231322 9.083544 25 C 4.525753 4.135583 7.347433 5.119586 4.766201 26 C 9.090094 9.062552 2.502870 10.451015 10.430051 27 C 8.091895 7.500335 2.474430 9.379246 8.864563 28 C 10.282361 10.051922 3.768526 11.633219 11.429334 29 C 9.407756 8.663031 3.750569 10.676553 10.014253 30 C 10.429471 9.877703 4.258803 11.740395 11.245484 31 C 11.772348 11.092336 5.685475 13.067222 12.447945 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631032 5.440121 5.704009 34 H 2.948164 4.200766 4.651193 4.234478 5.202719 35 H 4.557804 3.782429 4.045014 5.573036 4.940564 36 H 3.381293 2.936642 5.318384 4.156241 3.786664 37 H 4.560106 4.568726 4.300794 5.513607 5.517178 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353262 4.695438 7.065888 4.017487 5.210515 43 H 7.544068 8.250245 2.210291 8.889710 9.512423 44 H 5.393288 4.648543 8.085359 5.858487 5.160745 45 H 9.206270 9.448607 2.733142 10.574182 10.794248 46 H 7.338358 6.552783 2.660254 8.577078 7.901339 47 H 11.206768 11.074433 4.640916 12.568373 12.452178 48 H 9.750368 8.750806 4.615148 10.960739 10.063767 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761439 8.801033 0.000000 24 C 7.896414 2.531834 9.738137 0.000000 25 C 2.087146 7.657190 5.202294 8.122615 0.000000 26 C 8.912038 3.017878 11.033327 1.399100 9.211199 27 C 8.141547 3.764935 9.692204 1.398722 8.032008 28 C 9.995375 4.397607 12.129749 2.417551 10.092098 29 C 9.312543 4.943825 10.918389 2.418300 9.024120 30 C 10.181142 5.202204 12.082119 2.792497 10.010507 31 C 11.436416 6.605426 13.347036 4.219188 11.123831 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780973 6.088320 4.662067 3.880037 34 H 2.642337 4.406317 5.187477 5.937530 4.126717 35 H 6.316092 4.846450 5.701641 4.826102 6.494156 36 H 5.972463 5.788612 4.296701 6.344171 6.424794 37 H 6.863821 4.692750 5.909590 5.329495 7.510078 38 H 3.744419 5.590420 5.040342 5.599569 3.221469 39 H 4.668059 7.182955 3.362987 7.318945 4.213303 40 H 4.589980 8.502922 2.156410 9.959659 5.817700 41 H 5.635146 9.353993 2.137023 9.740794 5.274013 42 H 1.077115 6.822367 4.895890 8.238497 3.143558 43 H 7.510343 1.076282 9.768392 2.937898 8.441031 44 H 3.128021 8.504404 5.727345 8.732624 1.077061 45 H 9.000515 2.719316 11.276709 2.156614 9.517901 46 H 7.565272 4.027256 8.792149 2.139464 7.353787 47 H 10.826327 5.055483 13.115514 3.397027 10.980771 48 H 9.686356 5.882193 11.069613 3.398077 9.185578 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702876 5.016092 6.812677 6.247298 7.051879 34 H 6.926190 6.456206 8.163868 7.768208 8.539991 35 H 6.178244 4.575589 7.103731 5.757277 6.927355 36 H 7.654002 6.268847 8.694869 7.498354 8.630575 37 H 6.517123 5.458893 7.590493 6.699518 7.673551 38 H 6.893220 5.304906 7.759297 6.383273 7.540523 39 H 8.694845 6.926447 9.576412 7.997118 9.269969 40 H 11.122609 10.213022 12.353199 11.537625 12.547795 41 H 11.112819 9.388771 12.037316 10.458739 11.743652 42 H 9.189154 8.637639 10.351368 9.863720 10.662786 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824013 8.502573 10.603582 9.387017 10.406313 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370144 3.318767 0.000000 34 H 9.909982 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719849 4.512907 1.770738 37 H 8.970877 2.478189 4.894801 4.821658 1.768292 38 H 8.713380 4.021779 2.544920 3.482242 3.454397 39 H 10.416471 4.278499 4.487971 4.651809 3.448746 40 H 13.901060 4.516153 6.118426 4.701617 6.456064 41 H 12.881625 5.766061 6.551629 6.204165 5.486912 42 H 11.964038 4.685922 3.630336 2.540554 6.708127 43 H 6.614328 5.154682 4.596258 5.166208 5.904583 44 H 11.432383 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858968 6.894096 6.664580 46 H 4.584599 5.546139 4.578423 5.999212 3.685713 47 H 2.667719 8.937572 7.673768 8.976734 8.131242 48 H 2.667347 8.015247 6.766855 8.330725 5.952903 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609047 2.381088 0.000000 40 H 4.977729 6.181754 5.966492 4.938706 0.000000 41 H 4.436613 6.201640 4.705819 2.493313 4.286128 42 H 6.206946 6.988942 4.556934 5.337546 4.233844 43 H 6.830306 5.665775 6.565504 8.234413 9.341151 44 H 7.102116 8.264601 3.738351 4.569099 6.585329 45 H 7.989548 6.769658 7.381951 9.192498 11.158730 46 H 5.410863 4.803145 4.449772 5.924776 9.460703 47 H 9.690133 8.521491 8.766990 10.624903 13.251726 48 H 7.718257 7.075705 6.508777 7.981348 11.877501 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392871 7.468862 0.000000 44 H 5.468295 4.156283 9.291924 0.000000 45 H 11.550385 9.158356 2.244352 10.207825 0.000000 46 H 8.378448 8.120554 4.776501 7.796988 4.282069 47 H 13.082081 11.137496 4.688856 11.499839 2.448299 48 H 10.402244 10.322555 6.323704 9.440464 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063251420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665089377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 4.15D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000003079 -0.000002045 2 9 0.000000406 -0.000003357 -0.000000748 3 9 0.000000108 0.000000009 -0.000000531 4 8 -0.000000244 0.000001444 0.000000623 5 7 -0.000000442 -0.000001748 0.000002858 6 7 0.000000295 0.000000223 -0.000001346 7 7 -0.000000851 -0.000000089 0.000004078 8 7 -0.000000690 -0.000001822 0.000005138 9 7 -0.000000430 0.000004831 0.000000383 10 6 0.000000001 -0.000000315 0.000000060 11 6 0.000000456 -0.000000606 -0.000001832 12 6 -0.000000121 -0.000001801 0.000001376 13 6 0.000000077 -0.000000196 -0.000000181 14 6 0.000000586 0.000001012 -0.000003074 15 6 0.000000440 -0.000001206 -0.000001757 16 6 0.000000263 -0.000001703 -0.000000596 17 6 -0.000000137 0.000001393 0.000000166 18 6 0.000000362 -0.000000584 -0.000001299 19 6 0.000000162 -0.000001710 -0.000000744 20 6 -0.000000100 0.000001493 0.000000046 21 6 -0.000000696 -0.000003069 0.000003568 22 6 0.000000587 -0.000002623 -0.000001714 23 6 0.000000143 -0.000000050 -0.000000385 24 6 0.000000125 0.000000499 -0.000000980 25 6 -0.000001307 -0.000000796 0.000005028 26 6 0.000000266 -0.000000196 -0.000001073 27 6 -0.000000061 0.000002332 -0.000000525 28 6 0.000000078 0.000000905 -0.000000719 29 6 -0.000000157 0.000003464 -0.000000227 30 6 -0.000000117 0.000002733 -0.000000201 31 6 -0.000000226 0.000003890 0.000000053 32 1 0.000000636 -0.000001815 -0.000002363 33 1 -0.000000250 -0.000001640 0.000001650 34 1 0.000000032 -0.000003176 0.000000801 35 1 0.000000418 0.000002207 -0.000002597 36 1 0.000000594 0.000001327 -0.000003196 37 1 0.000000916 0.000000715 -0.000004425 38 1 -0.000000496 0.000001422 0.000001873 39 1 -0.000000278 0.000002599 0.000000476 40 1 0.000000423 -0.000002918 -0.000001003 41 1 -0.000000236 0.000002758 0.000000255 42 1 -0.000000440 -0.000004247 0.000003142 43 1 0.000000594 -0.000003423 -0.000001702 44 1 -0.000001366 0.000000423 0.000006247 45 1 0.000000395 -0.000001626 -0.000001333 46 1 -0.000000095 0.000002877 -0.000000559 47 1 0.000000119 0.000000353 -0.000000737 48 1 -0.000000343 0.000004889 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000038 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -7.73D-12 DEPred=-1.02D-11 R= 7.59D-01 Trust test= 7.59D-01 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-3.42373530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00001 -0.00001 -0.00811 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00004 0.00004 -3.07002 D90 0.07124 0.00000 0.00000 0.00004 0.00004 0.07128 D91 0.07353 0.00000 0.00000 0.00004 0.00004 0.07357 D92 -3.06836 0.00000 0.00000 0.00004 0.00004 -3.06832 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.088168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564436 2.599781 2 9 0 -3.557543 -0.955188 1.729971 3 9 0 -6.923254 -0.957182 -1.512641 4 8 0 -0.782795 0.323008 -1.210288 5 7 0 -2.190471 1.985943 0.815531 6 7 0 1.565187 -1.041342 0.233710 7 7 0 -1.982636 2.729245 -0.292331 8 7 0 -3.806283 3.454643 0.810990 9 7 0 8.666996 0.761055 -1.745553 10 6 0 -1.503976 -0.181574 -0.113331 11 6 0 -0.863020 -1.542985 0.272754 12 6 0 -1.380915 0.814006 1.059672 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470721 -0.935633 15 6 0 0.493435 -1.360967 0.887049 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407207 -0.213351 -1.795957 18 6 0 2.658348 -0.932585 1.061962 19 6 0 -5.260548 -0.969033 0.133876 20 6 0 -4.733950 -0.399456 -2.159452 21 6 0 -3.286267 2.421633 1.449538 22 6 0 2.399022 -1.179766 2.382815 23 6 0 -5.637144 -0.774503 -1.182857 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976677 3.597026 -0.247161 26 6 0 5.120965 -0.528736 1.253749 27 6 0 4.036974 -0.265421 -0.881509 28 6 0 6.333025 -0.185316 0.687629 29 6 0 5.244336 0.078621 -1.459326 30 6 0 6.401069 0.120853 -0.675769 31 6 0 7.651082 0.474207 -1.265733 32 1 0 -1.516355 -1.984671 1.025801 33 1 0 -0.338584 1.115784 1.145173 34 1 0 -1.705198 0.377044 1.998914 35 1 0 -0.101486 -2.047695 -1.677015 36 1 0 -1.756172 -2.607093 -1.386151 37 1 0 -0.393836 -3.444394 -0.632688 38 1 0 -1.026780 1.259131 -1.300735 39 1 0 -2.679452 0.074510 -2.539659 40 1 0 -5.971760 -1.258704 0.891676 41 1 0 -5.066920 -0.258376 -3.176678 42 1 0 -3.653704 1.967996 2.354734 43 1 0 3.073734 -1.158493 3.221084 44 1 0 -3.098681 4.356354 -1.001213 45 1 0 5.086045 -0.768887 2.306774 46 1 0 3.137218 -0.299674 -1.477143 47 1 0 7.227846 -0.154844 1.291979 48 1 0 5.298186 0.315265 -2.512071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518678 4.240064 6.279773 0.000000 5 N 4.941231 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075647 4.858800 7 N 5.852293 4.488328 6.283997 2.841169 1.350205 8 N 7.008614 4.511432 5.880389 4.799395 2.183564 9 N 9.328493 12.824357 15.686379 9.475069 11.222481 10 C 3.786670 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543403 2.883931 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822548 14 C 3.954060 4.140964 6.358526 2.807209 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210164 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921506 4.310580 5.664766 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785905 3.399287 5.780880 4.212633 1.338865 22 C 1.710317 5.996442 10.105887 5.029183 5.791506 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066764 5.110333 6.666035 25 C 6.972042 4.996910 6.157737 4.057083 2.083992 26 C 4.692397 8.702020 12.365261 6.453784 7.744206 27 C 4.963131 8.060540 11.000157 4.866674 6.835909 28 C 6.063433 9.975095 13.459788 7.382098 8.796630 29 C 6.277311 9.418782 12.211715 6.037222 8.005574 30 C 6.748423 10.301427 13.394032 7.206558 8.917235 31 C 8.171207 11.689769 14.646539 8.435414 10.172176 32 H 2.788452 2.392100 6.060857 3.295996 4.032917 33 H 3.236869 3.872030 7.397232 2.524681 2.072517 34 H 3.184687 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974480 6.910337 2.510428 5.181397 36 H 4.820705 3.960296 5.425582 3.092553 5.111947 37 H 3.909467 4.667691 7.042289 3.831218 5.900321 38 H 5.131454 4.526936 6.302805 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938942 2.573578 2.603267 5.817682 4.983139 41 H 8.298888 5.180633 2.589078 4.749570 5.408203 42 H 5.648164 2.990750 5.848352 4.863897 2.123798 43 H 2.442510 6.799896 11.062931 6.058441 6.586805 44 H 7.925272 5.990192 6.566779 4.655633 3.121579 45 H 4.421379 8.664815 12.603438 6.928582 7.922157 46 H 4.892388 7.452188 10.081998 3.978121 6.234153 47 H 6.760358 10.823910 14.448643 8.405954 9.670299 48 H 7.097904 9.901157 12.328081 6.218764 8.363258 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028502 2.251491 0.000000 9 N 7.589586 10.927044 13.014378 0.000000 10 C 3.206151 2.955338 4.401938 10.344147 0.000000 11 C 2.479790 4.452506 5.824842 10.010164 1.553489 12 C 3.578274 2.420356 3.594054 10.432287 1.543457 13 C 4.636126 3.281042 4.147214 11.760322 1.526419 14 C 2.980712 5.377087 6.881302 10.012107 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074046 4.245520 12.877028 2.557949 17 C 5.434135 3.598495 4.517700 12.113562 2.540576 18 C 1.375802 6.064803 7.816791 6.845028 4.389792 19 C 6.826848 4.960204 4.705558 14.159871 3.846171 20 C 6.768927 4.565593 4.953602 13.457468 3.829727 21 C 6.083341 2.197314 1.321087 12.483855 3.520767 22 C 2.309349 6.452573 7.902797 7.752271 4.739254 23 C 7.345164 5.140498 5.021271 14.397326 4.310281 24 C 2.448498 6.838575 8.750978 5.378753 5.505859 25 C 6.509548 1.320303 1.352110 12.077376 4.057656 26 C 3.734541 7.966551 9.785658 4.820136 6.773424 27 C 2.820550 6.749137 8.844214 4.820511 5.594574 28 C 4.865295 8.865957 10.773583 3.501916 7.877826 29 C 4.202003 7.785680 9.922982 3.501749 6.886155 30 C 5.056046 8.788471 10.840417 2.586257 7.930797 31 C 6.448514 9.941892 12.019442 1.159565 9.250577 32 H 3.318611 4.916899 5.905595 10.905047 2.132823 33 H 3.017996 2.715250 4.196055 9.464809 2.150606 34 H 3.977836 3.295395 3.911182 11.034079 2.194111 35 H 2.727896 5.317446 7.084590 9.207609 2.809715 36 H 4.013347 5.451993 6.765725 10.959746 2.750785 37 H 3.219173 6.383882 7.831074 10.051018 3.485418 38 H 3.790118 2.022813 4.123748 9.716751 1.926986 39 H 5.191692 3.547344 4.891001 11.394904 2.708207 40 H 7.568734 5.763569 5.187624 15.010916 4.704396 41 H 7.498575 5.172827 5.592603 13.845858 4.699421 42 H 6.386836 3.221634 2.148615 13.041039 3.915779 43 H 3.348707 7.281858 8.626947 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325233 4.891237 45 H 4.094907 8.304127 9.957363 5.620079 7.044872 46 H 2.438928 6.065561 8.218434 5.636988 4.838865 47 H 5.828509 9.780644 11.619457 3.483766 8.844226 48 H 4.828559 7.985293 10.187727 3.483556 7.229814 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376859 22 C 3.901949 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544268 6.993918 5.289856 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641917 8.275843 6.581889 4.716048 27 C 5.193692 5.855499 7.017846 5.293071 4.109098 28 C 7.334742 7.787292 9.377828 7.640355 5.960095 29 C 6.552061 7.126015 8.283780 6.557427 5.490806 30 C 7.512326 8.003217 9.385703 7.633652 6.287951 31 C 8.884027 9.332735 10.683531 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587627 5.716930 3.413997 5.323681 6.974750 42 H 4.944648 2.859099 3.758276 6.230450 5.516780 43 H 4.933408 5.329760 7.130530 5.814566 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334654 6.773653 8.533656 6.910534 4.843371 46 H 4.539809 5.299928 6.186287 4.506468 3.702072 47 H 8.272114 8.666222 10.353246 8.623408 6.853539 48 H 7.012047 7.590552 8.540698 6.864725 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410764 4.182224 6.836625 4.138280 4.804075 22 C 6.631724 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083539 25 C 4.525751 4.135589 7.347426 5.119585 4.766207 26 C 9.090097 9.062554 2.502870 10.451018 10.430052 27 C 8.091879 7.500317 2.474429 9.379232 8.864547 28 C 10.282361 10.051920 3.768525 11.633219 11.429333 29 C 9.407738 8.663011 3.750569 10.676538 10.014236 30 C 10.429462 9.877691 4.258803 11.740387 11.245473 31 C 11.772337 11.092323 5.685474 13.067212 12.447932 32 H 2.762487 3.830824 4.305385 3.980708 4.797047 33 H 4.117811 4.453458 3.631024 5.440120 5.704010 34 H 2.948164 4.200767 4.651186 4.234478 5.202721 35 H 4.557807 3.782427 4.045016 5.573038 4.940562 36 H 3.381298 2.936641 5.318386 4.156245 3.786663 37 H 4.560110 4.568724 4.300797 5.513612 5.517177 38 H 3.949306 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353272 4.695452 7.065877 4.017499 5.210532 43 H 7.544071 8.250247 2.210291 8.889713 9.512425 44 H 5.393285 4.648549 8.085353 5.858484 5.160751 45 H 9.206281 9.448616 2.733142 10.574192 10.794255 46 H 7.338333 6.552755 2.660253 8.577056 7.901315 47 H 11.206773 11.074436 4.640916 12.568377 12.452180 48 H 9.750344 8.750778 4.615147 10.960717 10.063742 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761450 8.801035 0.000000 24 C 7.896396 2.531834 9.738133 0.000000 25 C 2.087146 7.657196 5.202296 8.122598 0.000000 26 C 8.912046 3.017880 11.033329 1.399100 9.211212 27 C 8.141492 3.764934 9.692189 1.398722 8.031948 28 C 9.995372 4.397609 12.129748 2.417550 10.092100 29 C 9.312486 4.943824 10.918373 2.418300 9.024055 30 C 10.181110 5.202204 12.082109 2.792497 10.010474 31 C 11.436379 6.605427 13.347026 4.219188 11.123791 32 H 4.767353 4.221319 4.829449 5.677519 5.908325 33 H 3.238320 3.780978 6.088320 4.662051 3.880037 34 H 2.642336 4.406320 5.187478 5.937518 4.126717 35 H 6.316095 4.846448 5.701642 4.826106 6.494157 36 H 5.972471 5.788610 4.296703 6.344174 6.424797 37 H 6.863825 4.692744 5.909592 5.329501 7.510079 38 H 3.744422 5.590428 5.040339 5.599561 3.221470 39 H 4.668072 7.182956 3.362987 7.318939 4.213313 40 H 4.589985 8.502924 2.156410 9.959656 5.817696 41 H 5.635161 9.353994 2.137022 9.740789 5.274022 42 H 1.077115 6.822366 4.895906 8.238478 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441039 44 H 3.128021 8.504411 5.727346 8.732608 1.077061 45 H 9.000549 2.719319 11.276716 2.156614 9.517944 46 H 7.565192 4.027253 8.792127 2.139464 7.353695 47 H 10.826340 5.055485 13.115516 3.397027 10.980791 48 H 9.686277 5.882191 11.069591 3.398077 9.185484 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118261 8.060074 7.492661 8.367447 33 H 5.702886 5.016042 6.812677 6.247249 7.051853 34 H 6.926197 6.456170 8.163868 7.768172 8.539972 35 H 6.178237 4.575608 7.103726 5.757293 6.927360 36 H 7.653996 6.268862 8.694864 7.498368 8.630580 37 H 6.517111 5.458925 7.590486 6.699549 7.673564 38 H 6.893231 5.304867 7.759301 6.383233 7.540504 39 H 8.694846 6.926427 9.576410 7.997097 9.269956 40 H 11.122612 10.213009 12.353199 11.537611 12.547787 41 H 11.112820 9.388755 12.037314 10.458722 11.743642 42 H 9.189159 8.637589 10.351364 9.863666 10.662754 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824028 8.502511 10.603585 9.386948 10.406278 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370116 3.318767 0.000000 34 H 9.909961 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478189 4.894799 4.821658 1.768292 38 H 8.713359 4.021779 2.544922 3.482243 3.454396 39 H 10.416457 4.278496 4.487972 4.651811 3.448741 40 H 13.901051 4.516155 6.118425 4.701617 6.456067 41 H 12.881613 5.766059 6.551630 6.204166 5.486910 42 H 11.964003 4.685926 3.630334 2.540554 6.708132 43 H 6.614329 5.154682 4.596265 5.166213 5.904581 44 H 11.432341 6.842597 4.767222 5.174695 7.102938 45 H 4.570285 6.834523 5.859002 6.894121 6.664564 46 H 4.584599 5.546141 4.578347 5.999159 3.685747 47 H 2.667719 8.937571 7.673781 8.976744 8.131232 48 H 2.667347 8.015248 6.766789 8.330677 5.952929 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061702 4.609042 2.381088 0.000000 40 H 4.977734 6.181760 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206955 6.988948 4.556937 5.337559 4.233854 43 H 6.830303 5.665769 6.565513 8.234415 9.341153 44 H 7.102119 8.264603 3.738352 4.569108 6.585324 45 H 7.989532 6.769628 7.381979 9.192506 11.158740 46 H 5.410890 4.803198 4.449705 5.924745 9.460683 47 H 9.690123 8.521475 8.767004 10.624905 13.251731 48 H 7.718279 7.075750 6.508719 7.981318 11.877481 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392872 7.468862 0.000000 44 H 5.468303 4.156283 9.291933 0.000000 45 H 11.550392 9.158386 2.244360 10.207870 0.000000 46 H 8.378425 8.120482 4.776498 7.796893 4.282069 47 H 13.082083 11.137506 4.688860 11.499861 2.448300 48 H 10.402220 10.322482 6.323702 9.440363 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067729039 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669567045 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2298. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2023. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000714 -0.000003445 -0.000001993 2 9 0.000000398 -0.000003322 -0.000000900 3 9 0.000000119 0.000000008 -0.000000521 4 8 -0.000000214 0.000001313 0.000000640 5 7 -0.000000608 -0.000001709 0.000003095 6 7 0.000000292 0.000000041 -0.000001448 7 7 -0.000000865 -0.000000315 0.000003794 8 7 -0.000001255 -0.000002589 0.000004972 9 7 -0.000000376 0.000004818 0.000000360 10 6 0.000000028 -0.000000264 -0.000000012 11 6 0.000000427 -0.000000631 -0.000001863 12 6 -0.000000219 -0.000001833 0.000001303 13 6 0.000000008 -0.000000235 -0.000000073 14 6 0.000000620 0.000001021 -0.000003107 15 6 0.000000450 -0.000000872 -0.000001693 16 6 0.000000205 -0.000001762 -0.000000499 17 6 -0.000000118 0.000001411 0.000000134 18 6 0.000000310 -0.000000730 -0.000001398 19 6 0.000000367 -0.000001699 -0.000000634 20 6 -0.000000111 0.000001513 -0.000000003 21 6 -0.000000478 -0.000002687 0.000003752 22 6 0.000000461 -0.000002340 -0.000001594 23 6 0.000000036 -0.000000069 -0.000000410 24 6 0.000000237 0.000000493 -0.000000990 25 6 -0.000000834 -0.000000225 0.000005384 26 6 0.000000209 -0.000000197 -0.000000986 27 6 0.000000001 0.000002339 -0.000000645 28 6 0.000000095 0.000000910 -0.000000640 29 6 -0.000000207 0.000003443 -0.000000237 30 6 -0.000000129 0.000002756 -0.000000359 31 6 -0.000000333 0.000003892 0.000000109 32 1 0.000000638 -0.000001807 -0.000002392 33 1 -0.000000247 -0.000001618 0.000001646 34 1 0.000000052 -0.000003149 0.000000771 35 1 0.000000410 0.000002191 -0.000002579 36 1 0.000000609 0.000001339 -0.000003174 37 1 0.000000906 0.000000732 -0.000004419 38 1 -0.000000521 0.000001438 0.000001931 39 1 -0.000000274 0.000002607 0.000000464 40 1 0.000000407 -0.000002922 -0.000001022 41 1 -0.000000238 0.000002766 0.000000224 42 1 -0.000000332 -0.000004151 0.000003018 43 1 0.000000595 -0.000003394 -0.000001670 44 1 -0.000001389 0.000000440 0.000006176 45 1 0.000000405 -0.000001593 -0.000001361 46 1 -0.000000051 0.000002860 -0.000000537 47 1 0.000000145 0.000000369 -0.000000702 48 1 -0.000000345 0.000004855 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006176 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000041 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 4.55D-12 DEPred=-1.09D-11 R=-4.18D-01 Trust test=-4.18D-01 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-4.07494027D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 -0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00001 -0.00001 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00001 -0.00001 0.01706 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00811 0.00000 0.00000 0.00001 0.00001 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00004 -0.00004 -3.07006 D90 0.07128 -0.00000 0.00000 -0.00004 -0.00004 0.07124 D91 0.07357 -0.00000 0.00000 -0.00004 -0.00004 0.07353 D92 -3.06832 -0.00000 0.00000 -0.00004 -0.00004 -3.06836 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.175197D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564426 2.599775 2 9 0 -3.557542 -0.955207 1.729965 3 9 0 -6.923253 -0.957185 -1.512646 4 8 0 -0.782798 0.323025 -1.210282 5 7 0 -2.190482 1.985942 0.815547 6 7 0 1.565191 -1.041340 0.233704 7 7 0 -1.982645 2.729254 -0.292309 8 7 0 -3.806308 3.454627 0.811004 9 7 0 8.667013 0.761018 -1.745555 10 6 0 -1.503978 -0.181566 -0.113329 11 6 0 -0.863018 -1.542978 0.272747 12 6 0 -1.380922 0.814006 1.059681 13 6 0 -2.968598 -0.394081 -0.487067 14 6 0 -0.774500 -2.470706 -0.935646 15 6 0 0.493438 -1.360961 0.887043 16 6 0 -3.929606 -0.773110 0.443005 17 6 0 -3.407209 -0.213335 -1.795955 18 6 0 2.658350 -0.932579 1.061957 19 6 0 -5.260546 -0.969044 0.133870 20 6 0 -4.733951 -0.399442 -2.159452 21 6 0 -3.286286 2.421618 1.449549 22 6 0 2.399022 -1.179753 2.382810 23 6 0 -5.637144 -0.774503 -1.182860 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976692 3.597028 -0.247137 26 6 0 5.120959 -0.528689 1.253757 27 6 0 4.036992 -0.265476 -0.881526 28 6 0 6.333022 -0.185279 0.687637 29 6 0 5.244357 0.078556 -1.459342 30 6 0 6.401080 0.120835 -0.675772 31 6 0 7.651096 0.474179 -1.265736 32 1 0 -1.516350 -1.984672 1.025791 33 1 0 -0.338592 1.115788 1.145184 34 1 0 -1.705203 0.377036 1.998920 35 1 0 -0.101482 -2.047673 -1.677026 36 1 0 -1.756167 -2.607077 -1.386166 37 1 0 -0.393829 -3.444380 -0.632708 38 1 0 -1.026784 1.259148 -1.300722 39 1 0 -2.679456 0.074537 -2.539654 40 1 0 -5.971757 -1.258726 0.891668 41 1 0 -5.066922 -0.258353 -3.176676 42 1 0 -3.653724 1.967972 2.354740 43 1 0 3.073732 -1.158478 3.221080 44 1 0 -3.098698 4.356361 -1.001184 45 1 0 5.086029 -0.768794 2.306793 46 1 0 3.137244 -0.299764 -1.477169 47 1 0 7.227836 -0.154770 1.291998 48 1 0 5.298217 0.315157 -2.512096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941221 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075652 4.858812 7 N 5.852282 4.488335 6.284001 2.841171 1.350205 8 N 7.008606 4.511431 5.880373 4.799391 2.183564 9 N 9.328493 12.824368 15.686391 9.475087 11.222516 10 C 3.786665 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543394 2.883933 6.361715 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140959 6.358525 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664773 19 C 6.520911 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785898 3.399288 5.780868 4.212630 1.338865 22 C 1.710317 5.996439 10.105886 5.029178 5.791500 23 C 7.462297 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066768 5.110340 6.666050 25 C 6.972032 4.996915 6.157736 4.057083 2.083992 26 C 4.692396 8.702016 12.365260 6.453778 7.744196 27 C 4.963133 8.060556 11.000170 4.866702 6.835961 28 C 6.063432 9.975094 13.459789 7.382097 8.796629 29 C 6.277313 9.418799 12.211730 6.037250 8.005627 30 C 6.748423 10.301436 13.394041 7.206572 8.917263 31 C 8.171208 11.689779 14.646550 8.435430 10.172208 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236859 3.872031 7.397232 2.524681 2.072516 34 H 3.184679 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910336 2.510428 5.181398 36 H 4.820709 3.960290 5.425581 3.092552 5.111946 37 H 3.909476 4.667685 7.042287 3.831217 5.900322 38 H 5.131445 4.526938 6.302808 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329440 3.892292 40 H 6.938939 2.573578 2.603267 5.817683 4.983143 41 H 8.298887 5.180634 2.589078 4.749571 5.408199 42 H 5.648158 2.990747 5.848336 4.863893 2.123798 43 H 2.442509 6.799892 11.062929 6.058436 6.586798 44 H 7.925262 5.990198 6.566779 4.655633 3.121579 45 H 4.421376 8.664803 12.603431 6.928565 7.922121 46 H 4.892392 7.452213 10.082017 3.978168 6.234233 47 H 6.760356 10.823904 14.448641 8.405947 9.670282 48 H 7.097906 9.901180 12.328102 6.218804 8.363333 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028513 2.251491 0.000000 9 N 7.589587 10.927081 13.014425 0.000000 10 C 3.206157 2.955339 4.401933 10.344162 0.000000 11 C 2.479790 4.452508 5.824838 10.010166 1.553489 12 C 3.578285 2.420356 3.594053 10.432312 1.543457 13 C 4.636130 3.281046 4.147204 11.760336 1.526419 14 C 2.980707 5.377089 6.881295 10.012100 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245514 12.877040 2.557949 17 C 5.434139 3.598495 4.517683 12.113577 2.540576 18 C 1.375802 6.064808 7.816800 6.845028 4.389795 19 C 6.826850 4.960209 4.705549 14.159882 3.846171 20 C 6.768930 4.565594 4.953583 13.457482 3.829727 21 C 6.083353 2.197314 1.321087 12.483895 3.520764 22 C 2.309349 6.452566 7.902795 7.752271 4.739251 23 C 7.345167 5.140502 5.021255 14.397338 4.310281 24 C 2.448499 6.838589 8.750998 5.378753 5.505865 25 C 6.509560 1.320303 1.352110 12.077420 4.057655 26 C 3.734543 7.966537 9.785650 4.820136 6.773420 27 C 2.820550 6.749194 8.844274 4.820511 5.594597 28 C 4.865297 8.865953 10.773586 3.501916 7.877826 29 C 4.202004 7.785739 9.923048 3.501749 6.886178 30 C 5.056048 8.788500 10.840454 2.586257 7.930809 31 C 6.448516 9.941926 12.019485 1.159565 9.250590 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018011 2.715248 4.196058 9.464838 2.150607 34 H 3.977846 3.295395 3.911182 11.034102 2.194111 35 H 2.727892 5.317448 7.084585 9.207603 2.809715 36 H 4.013343 5.451995 6.765715 10.959740 2.750784 37 H 3.219165 6.383883 7.831067 10.051002 3.485418 38 H 3.790125 2.022815 4.123744 9.716775 1.926986 39 H 5.191697 3.547342 4.890983 11.394920 2.708208 40 H 7.568736 5.763576 5.187618 15.010926 4.704396 41 H 7.498579 5.172827 5.592581 13.845873 4.699421 42 H 6.386848 3.221634 2.148615 13.041078 3.915774 43 H 3.348707 7.281848 8.626944 7.722481 5.747006 44 H 7.239612 2.096557 2.144263 12.325280 4.891237 45 H 4.094910 8.304085 9.957326 5.620079 7.044858 46 H 2.438928 6.065651 8.218523 5.636988 4.838903 47 H 5.828511 9.780623 11.619442 3.483766 8.844221 48 H 4.828559 7.985379 10.187819 3.483556 7.229846 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436997 4.368968 2.443189 4.850100 5.816287 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376860 22 C 3.901948 4.473669 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544281 6.993923 5.289852 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157095 26 C 6.148101 6.641909 8.275840 6.581896 4.716048 27 C 5.193693 5.855540 7.017865 5.293054 4.109099 28 C 7.334744 7.787292 9.377829 7.640360 5.960096 29 C 6.552063 7.126057 8.283800 6.557410 5.490807 30 C 7.512328 8.003239 9.385713 7.633646 6.287952 31 C 8.884029 9.332759 10.683544 8.931515 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587629 5.716929 3.413998 5.323684 6.974751 42 H 4.944644 2.859099 3.758266 6.230444 5.516781 43 H 4.933407 5.329754 7.130527 5.814568 3.485204 44 H 6.436099 4.443669 4.779952 7.212144 7.011177 45 H 6.334656 6.773625 8.533645 6.910551 4.843372 46 H 4.539811 5.299992 6.186317 4.506437 3.702073 47 H 8.272116 8.666210 10.353242 8.623418 6.853540 48 H 7.012048 7.590608 8.540726 6.864700 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182212 6.836634 4.138273 4.804061 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715251 1.466499 9.231322 9.083545 25 C 4.525753 4.135583 7.347433 5.119587 4.766202 26 C 9.090094 9.062552 2.502870 10.451015 10.430051 27 C 8.091895 7.500336 2.474430 9.379246 8.864564 28 C 10.282360 10.051922 3.768526 11.633219 11.429334 29 C 9.407756 8.663031 3.750569 10.676553 10.014254 30 C 10.429471 9.877703 4.258803 11.740395 11.245484 31 C 11.772348 11.092336 5.685475 13.067222 12.447945 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631032 5.440121 5.704009 34 H 2.948165 4.200766 4.651193 4.234478 5.202719 35 H 4.557804 3.782429 4.045014 5.573036 4.940564 36 H 3.381293 2.936643 5.318384 4.156241 3.786664 37 H 4.560106 4.568726 4.300794 5.513607 5.517178 38 H 3.949308 2.842514 4.895522 4.994761 4.151076 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353262 4.695438 7.065888 4.017487 5.210515 43 H 7.544068 8.250245 2.210291 8.889710 9.512423 44 H 5.393288 4.648544 8.085359 5.858487 5.160746 45 H 9.206270 9.448607 2.733142 10.574182 10.794248 46 H 7.338358 6.552783 2.660254 8.577078 7.901340 47 H 11.206768 11.074433 4.640916 12.568373 12.452178 48 H 9.750368 8.750806 4.615148 10.960739 10.063767 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761439 8.801033 0.000000 24 C 7.896414 2.531834 9.738137 0.000000 25 C 2.087146 7.657190 5.202294 8.122615 0.000000 26 C 8.912038 3.017878 11.033327 1.399100 9.211199 27 C 8.141547 3.764935 9.692204 1.398722 8.032008 28 C 9.995375 4.397607 12.129749 2.417551 10.092097 29 C 9.312543 4.943825 10.918389 2.418300 9.024120 30 C 10.181142 5.202204 12.082119 2.792497 10.010507 31 C 11.436416 6.605426 13.347036 4.219188 11.123831 32 H 4.767351 4.221319 4.829450 5.677519 5.908326 33 H 3.238322 3.780973 6.088320 4.662067 3.880037 34 H 2.642337 4.406317 5.187477 5.937529 4.126717 35 H 6.316092 4.846450 5.701641 4.826102 6.494156 36 H 5.972463 5.788612 4.296701 6.344171 6.424795 37 H 6.863821 4.692750 5.909590 5.329495 7.510078 38 H 3.744419 5.590420 5.040342 5.599569 3.221469 39 H 4.668059 7.182955 3.362987 7.318945 4.213304 40 H 4.589980 8.502922 2.156410 9.959659 5.817700 41 H 5.635146 9.353993 2.137023 9.740794 5.274014 42 H 1.077115 6.822367 4.895890 8.238497 3.143558 43 H 7.510342 1.076282 9.768392 2.937898 8.441031 44 H 3.128021 8.504404 5.727345 8.732624 1.077061 45 H 9.000514 2.719316 11.276708 2.156614 9.517901 46 H 7.565272 4.027256 8.792149 2.139464 7.353788 47 H 10.826327 5.055483 13.115514 3.397027 10.980770 48 H 9.686357 5.882193 11.069614 3.398077 9.185578 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702876 5.016092 6.812677 6.247298 7.051879 34 H 6.926190 6.456206 8.163867 7.768208 8.539991 35 H 6.178244 4.575589 7.103731 5.757277 6.927355 36 H 7.654002 6.268847 8.694869 7.498354 8.630575 37 H 6.517123 5.458893 7.590493 6.699518 7.673551 38 H 6.893219 5.304906 7.759297 6.383273 7.540522 39 H 8.694845 6.926447 9.576413 7.997118 9.269969 40 H 11.122609 10.213022 12.353199 11.537625 12.547795 41 H 11.112819 9.388771 12.037316 10.458739 11.743652 42 H 9.189154 8.637640 10.351368 9.863720 10.662786 43 H 2.908287 4.307748 4.241276 5.305489 5.281414 44 H 9.824013 8.502574 10.603582 9.387017 10.406313 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370144 3.318767 0.000000 34 H 9.909982 2.561310 1.772637 0.000000 35 H 8.162803 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719849 4.512907 1.770738 37 H 8.970877 2.478189 4.894801 4.821658 1.768292 38 H 8.713380 4.021779 2.544920 3.482242 3.454397 39 H 10.416471 4.278499 4.487971 4.651809 3.448746 40 H 13.901060 4.516153 6.118426 4.701618 6.456064 41 H 12.881625 5.766061 6.551629 6.204165 5.486912 42 H 11.964038 4.685922 3.630336 2.540554 6.708127 43 H 6.614328 5.154682 4.596258 5.166208 5.904583 44 H 11.432383 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858968 6.894096 6.664580 46 H 4.584599 5.546139 4.578424 5.999212 3.685713 47 H 2.667719 8.937572 7.673767 8.976734 8.131242 48 H 2.667347 8.015247 6.766855 8.330725 5.952903 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609047 2.381088 0.000000 40 H 4.977729 6.181755 5.966492 4.938706 0.000000 41 H 4.436613 6.201640 4.705819 2.493313 4.286128 42 H 6.206945 6.988942 4.556934 5.337545 4.233844 43 H 6.830306 5.665775 6.565504 8.234413 9.341150 44 H 7.102117 8.264602 3.738352 4.569099 6.585329 45 H 7.989548 6.769658 7.381951 9.192498 11.158730 46 H 5.410863 4.803145 4.449773 5.924777 9.460703 47 H 9.690133 8.521491 8.766990 10.624903 13.251726 48 H 7.718257 7.075705 6.508778 7.981348 11.877501 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392871 7.468862 0.000000 44 H 5.468295 4.156283 9.291924 0.000000 45 H 11.550385 9.158356 2.244352 10.207824 0.000000 46 H 8.378448 8.120555 4.776501 7.796989 4.282069 47 H 13.082081 11.137495 4.688855 11.499838 2.448299 48 H 10.402245 10.322555 6.323704 9.440464 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063190146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665028104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 -0.000003046 -0.000002048 2 9 0.000000407 -0.000003357 -0.000000746 3 9 0.000000108 0.000000009 -0.000000530 4 8 -0.000000248 0.000001450 0.000000625 5 7 -0.000000458 -0.000001735 0.000002841 6 7 0.000000295 0.000000236 -0.000001341 7 7 -0.000000787 -0.000000035 0.000004117 8 7 -0.000000612 -0.000001741 0.000005221 9 7 -0.000000432 0.000004830 0.000000384 10 6 -0.000000001 -0.000000317 0.000000061 11 6 0.000000458 -0.000000608 -0.000001831 12 6 -0.000000116 -0.000001801 0.000001376 13 6 0.000000077 -0.000000194 -0.000000187 14 6 0.000000583 0.000001012 -0.000003076 15 6 0.000000438 -0.000001234 -0.000001759 16 6 0.000000266 -0.000001701 -0.000000598 17 6 -0.000000134 0.000001392 0.000000172 18 6 0.000000364 -0.000000567 -0.000001298 19 6 0.000000159 -0.000001711 -0.000000747 20 6 -0.000000100 0.000001493 0.000000048 21 6 -0.000000746 -0.000003109 0.000003530 22 6 0.000000594 -0.000002649 -0.000001717 23 6 0.000000145 -0.000000050 -0.000000384 24 6 0.000000123 0.000000503 -0.000000981 25 6 -0.000001389 -0.000000913 0.000004957 26 6 0.000000264 -0.000000196 -0.000001076 27 6 -0.000000062 0.000002330 -0.000000516 28 6 0.000000079 0.000000907 -0.000000726 29 6 -0.000000152 0.000003464 -0.000000226 30 6 -0.000000117 0.000002731 -0.000000196 31 6 -0.000000224 0.000003891 0.000000051 32 1 0.000000636 -0.000001815 -0.000002362 33 1 -0.000000248 -0.000001643 0.000001651 34 1 0.000000030 -0.000003176 0.000000802 35 1 0.000000418 0.000002206 -0.000002595 36 1 0.000000594 0.000001327 -0.000003197 37 1 0.000000916 0.000000714 -0.000004425 38 1 -0.000000495 0.000001422 0.000001869 39 1 -0.000000279 0.000002599 0.000000476 40 1 0.000000423 -0.000002918 -0.000001003 41 1 -0.000000236 0.000002757 0.000000255 42 1 -0.000000443 -0.000004249 0.000003141 43 1 0.000000594 -0.000003427 -0.000001703 44 1 -0.000001362 0.000000426 0.000006251 45 1 0.000000395 -0.000001627 -0.000001332 46 1 -0.000000098 0.000002877 -0.000000560 47 1 0.000000118 0.000000353 -0.000000738 48 1 -0.000000342 0.000004889 0.000000069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006251 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000044 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 1.82D-12 DEPred=-1.18D-11 R=-1.55D-01 Trust test=-1.55D-01 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.95856314D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00001 -0.00001 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00001 0.00001 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00001 0.00001 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00001 -0.00001 -0.00811 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00004 0.00004 -3.07002 D90 0.07124 0.00000 0.00000 0.00004 0.00004 0.07128 D91 0.07353 0.00000 0.00000 0.00004 0.00004 0.07357 D92 -3.06836 0.00000 0.00000 0.00004 0.00004 -3.06832 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.293341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564436 2.599781 2 9 0 -3.557544 -0.955188 1.729971 3 9 0 -6.923254 -0.957183 -1.512642 4 8 0 -0.782795 0.323008 -1.210288 5 7 0 -2.190471 1.985943 0.815531 6 7 0 1.565187 -1.041342 0.233711 7 7 0 -1.982636 2.729245 -0.292331 8 7 0 -3.806283 3.454644 0.810990 9 7 0 8.666996 0.761055 -1.745553 10 6 0 -1.503976 -0.181574 -0.113331 11 6 0 -0.863020 -1.542985 0.272754 12 6 0 -1.380915 0.814006 1.059672 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470721 -0.935632 15 6 0 0.493435 -1.360967 0.887049 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407207 -0.213351 -1.795957 18 6 0 2.658348 -0.932584 1.061962 19 6 0 -5.260548 -0.969033 0.133876 20 6 0 -4.733950 -0.399456 -2.159452 21 6 0 -3.286267 2.421633 1.449538 22 6 0 2.399022 -1.179767 2.382815 23 6 0 -5.637144 -0.774503 -1.182857 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976677 3.597025 -0.247161 26 6 0 5.120965 -0.528736 1.253749 27 6 0 4.036974 -0.265420 -0.881509 28 6 0 6.333025 -0.185317 0.687628 29 6 0 5.244336 0.078621 -1.459326 30 6 0 6.401069 0.120853 -0.675769 31 6 0 7.651082 0.474207 -1.265733 32 1 0 -1.516355 -1.984671 1.025801 33 1 0 -0.338584 1.115784 1.145173 34 1 0 -1.705198 0.377044 1.998914 35 1 0 -0.101486 -2.047695 -1.677015 36 1 0 -1.756172 -2.607093 -1.386151 37 1 0 -0.393837 -3.444394 -0.632687 38 1 0 -1.026781 1.259131 -1.300735 39 1 0 -2.679452 0.074510 -2.539659 40 1 0 -5.971760 -1.258704 0.891676 41 1 0 -5.066920 -0.258376 -3.176678 42 1 0 -3.653704 1.967996 2.354734 43 1 0 3.073734 -1.158493 3.221084 44 1 0 -3.098681 4.356354 -1.001214 45 1 0 5.086045 -0.768888 2.306774 46 1 0 3.137218 -0.299673 -1.477142 47 1 0 7.227847 -0.154845 1.291979 48 1 0 5.298186 0.315266 -2.512071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518678 4.240064 6.279773 0.000000 5 N 4.941231 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075647 4.858800 7 N 5.852293 4.488328 6.283997 2.841169 1.350205 8 N 7.008614 4.511432 5.880390 4.799395 2.183564 9 N 9.328493 12.824357 15.686379 9.475069 11.222482 10 C 3.786670 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543403 2.883931 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822548 14 C 3.954060 4.140964 6.358526 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210164 1.351983 3.580555 3.719849 3.282634 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921507 4.310580 5.664766 19 C 6.520914 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785905 3.399287 5.780880 4.212633 1.338865 22 C 1.710317 5.996442 10.105887 5.029183 5.791506 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066764 5.110333 6.666035 25 C 6.972041 4.996910 6.157737 4.057083 2.083992 26 C 4.692397 8.702020 12.365262 6.453784 7.744207 27 C 4.963131 8.060540 11.000157 4.866673 6.835909 28 C 6.063433 9.975095 13.459788 7.382098 8.796630 29 C 6.277311 9.418782 12.211715 6.037222 8.005573 30 C 6.748423 10.301427 13.394032 7.206557 8.917235 31 C 8.171207 11.689769 14.646539 8.435414 10.172176 32 H 2.788452 2.392100 6.060857 3.295996 4.032917 33 H 3.236869 3.872029 7.397232 2.524681 2.072517 34 H 3.184687 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974481 6.910337 2.510428 5.181397 36 H 4.820705 3.960296 5.425582 3.092553 5.111947 37 H 3.909467 4.667691 7.042289 3.831218 5.900321 38 H 5.131454 4.526936 6.302805 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938942 2.573578 2.603267 5.817682 4.983139 41 H 8.298888 5.180633 2.589078 4.749570 5.408203 42 H 5.648164 2.990750 5.848353 4.863897 2.123798 43 H 2.442510 6.799896 11.062931 6.058442 6.586806 44 H 7.925272 5.990192 6.566779 4.655633 3.121579 45 H 4.421379 8.664816 12.603438 6.928582 7.922158 46 H 4.892388 7.452188 10.081998 3.978120 6.234153 47 H 6.760358 10.823910 14.448643 8.405954 9.670299 48 H 7.097904 9.901157 12.328081 6.218764 8.363257 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589586 10.927043 13.014377 0.000000 10 C 3.206151 2.955338 4.401938 10.344147 0.000000 11 C 2.479790 4.452506 5.824842 10.010163 1.553489 12 C 3.578274 2.420356 3.594054 10.432287 1.543457 13 C 4.636126 3.281042 4.147215 11.760322 1.526419 14 C 2.980712 5.377087 6.881302 10.012107 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074046 4.245520 12.877028 2.557949 17 C 5.434135 3.598495 4.517701 12.113562 2.540576 18 C 1.375802 6.064803 7.816790 6.845028 4.389792 19 C 6.826848 4.960204 4.705559 14.159871 3.846171 20 C 6.768927 4.565593 4.953602 13.457468 3.829727 21 C 6.083341 2.197314 1.321087 12.483855 3.520767 22 C 2.309349 6.452573 7.902797 7.752271 4.739254 23 C 7.345164 5.140498 5.021271 14.397326 4.310281 24 C 2.448498 6.838575 8.750978 5.378753 5.505859 25 C 6.509548 1.320303 1.352110 12.077376 4.057655 26 C 3.734541 7.966552 9.785658 4.820136 6.773424 27 C 2.820549 6.749137 8.844213 4.820511 5.594574 28 C 4.865295 8.865957 10.773583 3.501916 7.877826 29 C 4.202003 7.785679 9.922982 3.501749 6.886154 30 C 5.056046 8.788471 10.840417 2.586257 7.930797 31 C 6.448514 9.941892 12.019442 1.159565 9.250576 32 H 3.318611 4.916899 5.905596 10.905047 2.132823 33 H 3.017996 2.715250 4.196055 9.464809 2.150606 34 H 3.977836 3.295395 3.911182 11.034079 2.194111 35 H 2.727897 5.317446 7.084591 9.207609 2.809715 36 H 4.013347 5.451993 6.765725 10.959745 2.750785 37 H 3.219173 6.383882 7.831074 10.051018 3.485418 38 H 3.790118 2.022813 4.123748 9.716751 1.926986 39 H 5.191692 3.547344 4.891002 11.394904 2.708207 40 H 7.568734 5.763569 5.187624 15.010916 4.704396 41 H 7.498575 5.172827 5.592603 13.845858 4.699421 42 H 6.386836 3.221634 2.148615 13.041039 3.915779 43 H 3.348707 7.281859 8.626947 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325233 4.891237 45 H 4.094907 8.304127 9.957364 5.620079 7.044873 46 H 2.438928 6.065560 8.218434 5.636988 4.838865 47 H 5.828509 9.780644 11.619457 3.483766 8.844227 48 H 4.828559 7.985293 10.187727 3.483556 7.229814 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659983 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376859 22 C 3.901949 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544268 6.993918 5.289856 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148099 6.641917 8.275843 6.581888 4.716048 27 C 5.193692 5.855498 7.017846 5.293072 4.109098 28 C 7.334742 7.787293 9.377828 7.640355 5.960095 29 C 6.552061 7.126015 8.283780 6.557427 5.490806 30 C 7.512326 8.003217 9.385702 7.633652 6.287951 31 C 8.884027 9.332735 10.683531 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893254 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587626 5.716930 3.413997 5.323681 6.974750 42 H 4.944648 2.859099 3.758276 6.230450 5.516780 43 H 4.933408 5.329760 7.130530 5.814565 3.485205 44 H 6.436099 4.443669 4.779952 7.212146 7.011176 45 H 6.334654 6.773654 8.533656 6.910534 4.843371 46 H 4.539809 5.299928 6.186287 4.506468 3.702072 47 H 8.272114 8.666223 10.353246 8.623408 6.853539 48 H 7.012047 7.590552 8.540698 6.864725 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410764 4.182224 6.836625 4.138280 4.804075 22 C 6.631725 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083539 25 C 4.525750 4.135589 7.347426 5.119584 4.766207 26 C 9.090097 9.062554 2.502870 10.451018 10.430052 27 C 8.091878 7.500317 2.474429 9.379232 8.864547 28 C 10.282361 10.051920 3.768525 11.633219 11.429333 29 C 9.407738 8.663011 3.750569 10.676538 10.014236 30 C 10.429462 9.877691 4.258803 11.740387 11.245473 31 C 11.772337 11.092323 5.685474 13.067212 12.447932 32 H 2.762487 3.830824 4.305385 3.980708 4.797047 33 H 4.117811 4.453458 3.631024 5.440120 5.704010 34 H 2.948164 4.200767 4.651187 4.234478 5.202720 35 H 4.557807 3.782427 4.045016 5.573038 4.940562 36 H 3.381298 2.936640 5.318386 4.156245 3.786663 37 H 4.560110 4.568724 4.300797 5.513612 5.517177 38 H 3.949305 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353272 4.695452 7.065877 4.017500 5.210532 43 H 7.544071 8.250247 2.210291 8.889713 9.512425 44 H 5.393285 4.648549 8.085353 5.858484 5.160751 45 H 9.206282 9.448616 2.733142 10.574192 10.794255 46 H 7.338333 6.552754 2.660253 8.577056 7.901315 47 H 11.206773 11.074436 4.640916 12.568377 12.452180 48 H 9.750343 8.750778 4.615147 10.960717 10.063742 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761450 8.801035 0.000000 24 C 7.896396 2.531834 9.738133 0.000000 25 C 2.087146 7.657196 5.202295 8.122598 0.000000 26 C 8.912046 3.017881 11.033329 1.399100 9.211213 27 C 8.141492 3.764934 9.692189 1.398722 8.031947 28 C 9.995372 4.397609 12.129748 2.417550 10.092100 29 C 9.312485 4.943824 10.918373 2.418300 9.024055 30 C 10.181110 5.202204 12.082109 2.792497 10.010474 31 C 11.436379 6.605427 13.347025 4.219188 11.123791 32 H 4.767353 4.221319 4.829449 5.677519 5.908325 33 H 3.238320 3.780978 6.088320 4.662052 3.880037 34 H 2.642336 4.406320 5.187478 5.937518 4.126717 35 H 6.316095 4.846448 5.701642 4.826106 6.494157 36 H 5.972471 5.788610 4.296703 6.344174 6.424797 37 H 6.863825 4.692744 5.909592 5.329502 7.510079 38 H 3.744422 5.590428 5.040339 5.599561 3.221469 39 H 4.668072 7.182956 3.362987 7.318939 4.213313 40 H 4.589985 8.502924 2.156410 9.959656 5.817696 41 H 5.635161 9.353994 2.137022 9.740789 5.274022 42 H 1.077115 6.822367 4.895906 8.238478 3.143558 43 H 7.510346 1.076282 9.768395 2.937898 8.441039 44 H 3.128021 8.504411 5.727345 8.732608 1.077061 45 H 9.000550 2.719319 11.276717 2.156614 9.517945 46 H 7.565192 4.027253 8.792127 2.139464 7.353694 47 H 10.826341 5.055486 13.115516 3.397027 10.980792 48 H 9.686277 5.882191 11.069591 3.398077 9.185484 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118261 8.060074 7.492661 8.367447 33 H 5.702886 5.016041 6.812677 6.247249 7.051853 34 H 6.926197 6.456170 8.163868 7.768172 8.539972 35 H 6.178237 4.575608 7.103726 5.757293 6.927360 36 H 7.653996 6.268862 8.694864 7.498368 8.630580 37 H 6.517111 5.458925 7.590486 6.699549 7.673564 38 H 6.893231 5.304867 7.759301 6.383232 7.540504 39 H 8.694846 6.926427 9.576410 7.997096 9.269956 40 H 11.122612 10.213009 12.353199 11.537611 12.547787 41 H 11.112820 9.388755 12.037314 10.458721 11.743641 42 H 9.189159 8.637589 10.351364 9.863666 10.662754 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824028 8.502511 10.603586 9.386948 10.406278 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370116 3.318766 0.000000 34 H 9.909961 2.561309 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478189 4.894799 4.821657 1.768292 38 H 8.713359 4.021779 2.544922 3.482243 3.454397 39 H 10.416456 4.278496 4.487972 4.651811 3.448741 40 H 13.901051 4.516155 6.118425 4.701617 6.456067 41 H 12.881612 5.766059 6.551630 6.204166 5.486910 42 H 11.964003 4.685926 3.630333 2.540554 6.708132 43 H 6.614329 5.154682 4.596265 5.166213 5.904581 44 H 11.432341 6.842597 4.767222 5.174695 7.102938 45 H 4.570285 6.834523 5.859002 6.894122 6.664563 46 H 4.584599 5.546141 4.578346 5.999159 3.685748 47 H 2.667719 8.937571 7.673782 8.976745 8.131232 48 H 2.667347 8.015248 6.766789 8.330677 5.952929 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061702 4.609042 2.381088 0.000000 40 H 4.977734 6.181760 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206955 6.988948 4.556937 5.337559 4.233854 43 H 6.830303 5.665769 6.565514 8.234415 9.341153 44 H 7.102119 8.264603 3.738352 4.569108 6.585324 45 H 7.989532 6.769628 7.381980 9.192506 11.158740 46 H 5.410890 4.803199 4.449705 5.924745 9.460683 47 H 9.690123 8.521474 8.767004 10.624905 13.251731 48 H 7.718279 7.075750 6.508718 7.981317 11.877481 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392872 7.468863 0.000000 44 H 5.468303 4.156283 9.291933 0.000000 45 H 11.550392 9.158386 2.244360 10.207871 0.000000 46 H 8.378424 8.120481 4.776498 7.796892 4.282069 47 H 13.082083 11.137506 4.688860 11.499862 2.448300 48 H 10.402220 10.322482 6.323702 9.440363 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067809938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669647943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2438 873. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000723 -0.000003482 -0.000001990 2 9 0.000000397 -0.000003321 -0.000000902 3 9 0.000000119 0.000000008 -0.000000521 4 8 -0.000000209 0.000001307 0.000000638 5 7 -0.000000589 -0.000001725 0.000003115 6 7 0.000000293 0.000000026 -0.000001454 7 7 -0.000000940 -0.000000378 0.000003748 8 7 -0.000001345 -0.000002684 0.000004874 9 7 -0.000000375 0.000004819 0.000000358 10 6 0.000000031 -0.000000261 -0.000000013 11 6 0.000000425 -0.000000629 -0.000001863 12 6 -0.000000225 -0.000001832 0.000001303 13 6 0.000000007 -0.000000238 -0.000000067 14 6 0.000000623 0.000001021 -0.000003105 15 6 0.000000452 -0.000000840 -0.000001691 16 6 0.000000202 -0.000001764 -0.000000497 17 6 -0.000000121 0.000001412 0.000000127 18 6 0.000000307 -0.000000750 -0.000001399 19 6 0.000000370 -0.000001699 -0.000000631 20 6 -0.000000110 0.000001513 -0.000000004 21 6 -0.000000420 -0.000002640 0.000003797 22 6 0.000000452 -0.000002309 -0.000001591 23 6 0.000000034 -0.000000069 -0.000000411 24 6 0.000000239 0.000000488 -0.000000989 25 6 -0.000000739 -0.000000088 0.000005468 26 6 0.000000210 -0.000000197 -0.000000983 27 6 0.000000002 0.000002342 -0.000000655 28 6 0.000000094 0.000000908 -0.000000632 29 6 -0.000000212 0.000003443 -0.000000239 30 6 -0.000000130 0.000002757 -0.000000364 31 6 -0.000000333 0.000003891 0.000000110 32 1 0.000000638 -0.000001807 -0.000002393 33 1 -0.000000250 -0.000001615 0.000001645 34 1 0.000000055 -0.000003149 0.000000770 35 1 0.000000410 0.000002192 -0.000002581 36 1 0.000000609 0.000001340 -0.000003173 37 1 0.000000906 0.000000733 -0.000004420 38 1 -0.000000522 0.000001437 0.000001935 39 1 -0.000000274 0.000002607 0.000000465 40 1 0.000000408 -0.000002922 -0.000001021 41 1 -0.000000239 0.000002766 0.000000224 42 1 -0.000000329 -0.000004149 0.000003019 43 1 0.000000594 -0.000003389 -0.000001669 44 1 -0.000001394 0.000000437 0.000006172 45 1 0.000000405 -0.000001592 -0.000001362 46 1 -0.000000047 0.000002860 -0.000000536 47 1 0.000000145 0.000000369 -0.000000701 48 1 -0.000000345 0.000004855 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006172 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000048 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -7.73D-12 DEPred=-1.29D-11 R= 5.98D-01 Trust test= 5.98D-01 RLast= 9.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-6.14612011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00001 0.00001 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00001 -0.00001 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 -0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00001 -0.00001 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00001 -0.00001 0.01706 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00811 0.00000 0.00000 0.00001 0.00001 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00004 -0.00004 -3.07006 D90 0.07128 -0.00000 0.00000 -0.00004 -0.00004 0.07124 D91 0.07357 -0.00000 0.00000 -0.00004 -0.00004 0.07353 D92 -3.06832 -0.00000 0.00000 -0.00004 -0.00004 -3.06836 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.446453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564426 2.599775 2 9 0 -3.557542 -0.955207 1.729965 3 9 0 -6.923253 -0.957185 -1.512646 4 8 0 -0.782798 0.323025 -1.210282 5 7 0 -2.190482 1.985942 0.815547 6 7 0 1.565191 -1.041341 0.233704 7 7 0 -1.982645 2.729254 -0.292309 8 7 0 -3.806308 3.454627 0.811004 9 7 0 8.667013 0.761018 -1.745555 10 6 0 -1.503978 -0.181566 -0.113329 11 6 0 -0.863018 -1.542978 0.272747 12 6 0 -1.380922 0.814006 1.059681 13 6 0 -2.968599 -0.394081 -0.487067 14 6 0 -0.774500 -2.470706 -0.935647 15 6 0 0.493438 -1.360961 0.887043 16 6 0 -3.929606 -0.773110 0.443005 17 6 0 -3.407210 -0.213335 -1.795955 18 6 0 2.658350 -0.932579 1.061957 19 6 0 -5.260546 -0.969044 0.133870 20 6 0 -4.733951 -0.399442 -2.159452 21 6 0 -3.286286 2.421618 1.449549 22 6 0 2.399022 -1.179753 2.382810 23 6 0 -5.637144 -0.774503 -1.182860 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976692 3.597028 -0.247136 26 6 0 5.120959 -0.528689 1.253757 27 6 0 4.036992 -0.265476 -0.881526 28 6 0 6.333022 -0.185278 0.687638 29 6 0 5.244357 0.078555 -1.459342 30 6 0 6.401080 0.120835 -0.675772 31 6 0 7.651096 0.474179 -1.265735 32 1 0 -1.516350 -1.984672 1.025791 33 1 0 -0.338592 1.115787 1.145184 34 1 0 -1.705203 0.377036 1.998920 35 1 0 -0.101482 -2.047673 -1.677026 36 1 0 -1.756167 -2.607077 -1.386166 37 1 0 -0.393829 -3.444380 -0.632708 38 1 0 -1.026784 1.259148 -1.300722 39 1 0 -2.679456 0.074537 -2.539654 40 1 0 -5.971757 -1.258726 0.891668 41 1 0 -5.066922 -0.258353 -3.176676 42 1 0 -3.653724 1.967972 2.354740 43 1 0 3.073732 -1.158478 3.221080 44 1 0 -3.098697 4.356361 -1.001184 45 1 0 5.086029 -0.768793 2.306793 46 1 0 3.137245 -0.299765 -1.477169 47 1 0 7.227836 -0.154769 1.291999 48 1 0 5.298217 0.315156 -2.512096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941221 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075652 4.858812 7 N 5.852283 4.488335 6.284001 2.841171 1.350205 8 N 7.008606 4.511431 5.880372 4.799390 2.183564 9 N 9.328493 12.824368 15.686391 9.475087 11.222516 10 C 3.786665 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809209 12 C 3.543394 2.883934 6.361715 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140959 6.358525 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664773 19 C 6.520911 2.334081 2.340032 4.850404 4.315313 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785898 3.399288 5.780868 4.212630 1.338865 22 C 1.710317 5.996438 10.105886 5.029178 5.791500 23 C 7.462297 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066768 5.110340 6.666050 25 C 6.972032 4.996916 6.157736 4.057083 2.083992 26 C 4.692396 8.702015 12.365260 6.453778 7.744195 27 C 4.963133 8.060556 11.000171 4.866702 6.835961 28 C 6.063432 9.975094 13.459789 7.382097 8.796628 29 C 6.277313 9.418799 12.211730 6.037250 8.005628 30 C 6.748423 10.301436 13.394041 7.206572 8.917263 31 C 8.171208 11.689778 14.646550 8.435430 10.172208 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236859 3.872031 7.397232 2.524681 2.072516 34 H 3.184679 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910336 2.510428 5.181398 36 H 4.820709 3.960291 5.425581 3.092552 5.111946 37 H 3.909475 4.667685 7.042288 3.831217 5.900322 38 H 5.131445 4.526938 6.302809 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329440 3.892292 40 H 6.938939 2.573578 2.603267 5.817683 4.983143 41 H 8.298887 5.180634 2.589078 4.749571 5.408199 42 H 5.648158 2.990747 5.848336 4.863893 2.123798 43 H 2.442509 6.799892 11.062929 6.058436 6.586798 44 H 7.925262 5.990198 6.566779 4.655633 3.121579 45 H 4.421376 8.664802 12.603431 6.928565 7.922120 46 H 4.892392 7.452213 10.082018 3.978169 6.234234 47 H 6.760356 10.823903 14.448641 8.405947 9.670282 48 H 7.097906 9.901180 12.328102 6.218804 8.363333 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589587 10.927081 13.014425 0.000000 10 C 3.206157 2.955340 4.401933 10.344162 0.000000 11 C 2.479790 4.452508 5.824838 10.010166 1.553489 12 C 3.578286 2.420356 3.594053 10.432312 1.543457 13 C 4.636130 3.281046 4.147204 11.760336 1.526419 14 C 2.980707 5.377089 6.881295 10.012100 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245513 12.877040 2.557949 17 C 5.434139 3.598495 4.517683 12.113577 2.540576 18 C 1.375802 6.064808 7.816800 6.845028 4.389795 19 C 6.826850 4.960209 4.705548 14.159882 3.846171 20 C 6.768931 4.565594 4.953582 13.457482 3.829727 21 C 6.083354 2.197314 1.321087 12.483895 3.520764 22 C 2.309349 6.452565 7.902795 7.752271 4.739251 23 C 7.345167 5.140502 5.021254 14.397338 4.310281 24 C 2.448499 6.838589 8.750998 5.378753 5.505865 25 C 6.509560 1.320303 1.352110 12.077420 4.057655 26 C 3.734543 7.966537 9.785650 4.820136 6.773420 27 C 2.820550 6.749194 8.844274 4.820511 5.594597 28 C 4.865297 8.865953 10.773586 3.501916 7.877826 29 C 4.202004 7.785739 9.923048 3.501749 6.886178 30 C 5.056048 8.788500 10.840454 2.586257 7.930809 31 C 6.448516 9.941926 12.019485 1.159565 9.250590 32 H 3.318610 4.916901 5.905591 10.905047 2.132824 33 H 3.018011 2.715248 4.196058 9.464838 2.150607 34 H 3.977846 3.295395 3.911182 11.034101 2.194111 35 H 2.727892 5.317448 7.084584 9.207603 2.809715 36 H 4.013343 5.451995 6.765714 10.959740 2.750784 37 H 3.219165 6.383883 7.831067 10.051002 3.485418 38 H 3.790125 2.022815 4.123744 9.716774 1.926986 39 H 5.191698 3.547342 4.890983 11.394920 2.708208 40 H 7.568736 5.763576 5.187617 15.010926 4.704396 41 H 7.498579 5.172827 5.592580 13.845873 4.699421 42 H 6.386848 3.221634 2.148615 13.041078 3.915774 43 H 3.348707 7.281848 8.626944 7.722481 5.747006 44 H 7.239612 2.096557 2.144263 12.325279 4.891237 45 H 4.094910 8.304085 9.957325 5.620079 7.044858 46 H 2.438928 6.065651 8.218523 5.636988 4.838903 47 H 5.828511 9.780622 11.619442 3.483766 8.844221 48 H 4.828559 7.985379 10.187819 3.483556 7.229846 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436997 4.368968 2.443189 4.850100 5.816287 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376860 22 C 3.901948 4.473669 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544281 6.993923 5.289852 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157095 26 C 6.148101 6.641909 8.275840 6.581896 4.716048 27 C 5.193693 5.855540 7.017865 5.293054 4.109099 28 C 7.334744 7.787292 9.377829 7.640360 5.960095 29 C 6.552063 7.126057 8.283800 6.557410 5.490807 30 C 7.512328 8.003238 9.385713 7.633646 6.287952 31 C 8.884029 9.332758 10.683544 8.931515 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587629 5.716929 3.413998 5.323684 6.974751 42 H 4.944644 2.859099 3.758265 6.230444 5.516781 43 H 4.933407 5.329754 7.130527 5.814568 3.485204 44 H 6.436099 4.443669 4.779952 7.212144 7.011177 45 H 6.334656 6.773625 8.533645 6.910551 4.843372 46 H 4.539811 5.299992 6.186317 4.506437 3.702073 47 H 8.272116 8.666210 10.353242 8.623418 6.853540 48 H 7.012049 7.590608 8.540726 6.864700 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182212 6.836634 4.138273 4.804061 22 C 6.631722 7.218612 1.368576 7.985681 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715251 1.466499 9.231322 9.083545 25 C 4.525754 4.135583 7.347433 5.119587 4.766202 26 C 9.090093 9.062552 2.502870 10.451015 10.430051 27 C 8.091895 7.500336 2.474430 9.379246 8.864564 28 C 10.282360 10.051922 3.768526 11.633219 11.429335 29 C 9.407756 8.663032 3.750569 10.676553 10.014254 30 C 10.429471 9.877703 4.258803 11.740395 11.245484 31 C 11.772348 11.092336 5.685475 13.067222 12.447945 32 H 2.762485 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631032 5.440121 5.704009 34 H 2.948165 4.200766 4.651193 4.234478 5.202719 35 H 4.557804 3.782429 4.045014 5.573036 4.940564 36 H 3.381293 2.936643 5.318384 4.156241 3.786664 37 H 4.560106 4.568726 4.300794 5.513608 5.517178 38 H 3.949308 2.842514 4.895522 4.994761 4.151076 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353262 4.695437 7.065887 4.017487 5.210515 43 H 7.544068 8.250245 2.210291 8.889710 9.512423 44 H 5.393289 4.648544 8.085359 5.858488 5.160746 45 H 9.206270 9.448607 2.733142 10.574182 10.794248 46 H 7.338359 6.552784 2.660254 8.577078 7.901340 47 H 11.206768 11.074433 4.640916 12.568373 12.452178 48 H 9.750368 8.750807 4.615148 10.960739 10.063768 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761439 8.801033 0.000000 24 C 7.896414 2.531834 9.738137 0.000000 25 C 2.087146 7.657190 5.202295 8.122614 0.000000 26 C 8.912038 3.017878 11.033327 1.399100 9.211199 27 C 8.141547 3.764935 9.692204 1.398722 8.032008 28 C 9.995374 4.397607 12.129749 2.417551 10.092097 29 C 9.312543 4.943825 10.918389 2.418300 9.024120 30 C 10.181142 5.202204 12.082119 2.792497 10.010507 31 C 11.436416 6.605426 13.347037 4.219188 11.123830 32 H 4.767351 4.221319 4.829450 5.677519 5.908326 33 H 3.238322 3.780972 6.088320 4.662067 3.880037 34 H 2.642337 4.406317 5.187477 5.937529 4.126718 35 H 6.316092 4.846450 5.701641 4.826102 6.494156 36 H 5.972463 5.788612 4.296702 6.344171 6.424795 37 H 6.863821 4.692750 5.909590 5.329494 7.510078 38 H 3.744419 5.590420 5.040342 5.599569 3.221469 39 H 4.668059 7.182955 3.362987 7.318945 4.213304 40 H 4.589980 8.502922 2.156410 9.959659 5.817701 41 H 5.635146 9.353993 2.137023 9.740794 5.274014 42 H 1.077115 6.822367 4.895890 8.238497 3.143558 43 H 7.510342 1.076282 9.768392 2.937898 8.441030 44 H 3.128021 8.504404 5.727345 8.732624 1.077061 45 H 9.000514 2.719315 11.276708 2.156614 9.517900 46 H 7.565273 4.027256 8.792149 2.139464 7.353788 47 H 10.826327 5.055483 13.115514 3.397027 10.980770 48 H 9.686357 5.882193 11.069614 3.398077 9.185578 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702876 5.016092 6.812676 6.247298 7.051878 34 H 6.926189 6.456206 8.163867 7.768208 8.539990 35 H 6.178244 4.575589 7.103731 5.757277 6.927355 36 H 7.654002 6.268847 8.694869 7.498354 8.630575 37 H 6.517123 5.458893 7.590493 6.699518 7.673551 38 H 6.893219 5.304907 7.759297 6.383273 7.540522 39 H 8.694845 6.926447 9.576413 7.997119 9.269969 40 H 11.122609 10.213022 12.353199 11.537625 12.547795 41 H 11.112819 9.388771 12.037317 10.458739 11.743652 42 H 9.189154 8.637640 10.351368 9.863720 10.662786 43 H 2.908287 4.307748 4.241276 5.305489 5.281414 44 H 9.824013 8.502574 10.603581 9.387017 10.406313 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370144 3.318767 0.000000 34 H 9.909982 2.561310 1.772637 0.000000 35 H 8.162804 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719849 4.512907 1.770738 37 H 8.970877 2.478189 4.894801 4.821658 1.768292 38 H 8.713380 4.021779 2.544920 3.482242 3.454397 39 H 10.416472 4.278499 4.487971 4.651809 3.448746 40 H 13.901060 4.516153 6.118426 4.701618 6.456064 41 H 12.881626 5.766061 6.551629 6.204165 5.486913 42 H 11.964038 4.685922 3.630337 2.540554 6.708127 43 H 6.614328 5.154682 4.596257 5.166208 5.904583 44 H 11.432383 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858967 6.894095 6.664580 46 H 4.584599 5.546139 4.578424 5.999213 3.685712 47 H 2.667720 8.937572 7.673767 8.976733 8.131242 48 H 2.667347 8.015247 6.766855 8.330726 5.952903 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609047 2.381089 0.000000 40 H 4.977729 6.181755 5.966492 4.938706 0.000000 41 H 4.436613 6.201640 4.705819 2.493313 4.286128 42 H 6.206945 6.988942 4.556934 5.337545 4.233844 43 H 6.830306 5.665775 6.565504 8.234413 9.341150 44 H 7.102117 8.264602 3.738352 4.569099 6.585330 45 H 7.989548 6.769658 7.381951 9.192498 11.158730 46 H 5.410863 4.803144 4.449773 5.924777 9.460703 47 H 9.690133 8.521491 8.766990 10.624903 13.251726 48 H 7.718257 7.075704 6.508778 7.981349 11.877501 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392871 7.468862 0.000000 44 H 5.468296 4.156283 9.291924 0.000000 45 H 11.550385 9.158355 2.244352 10.207824 0.000000 46 H 8.378448 8.120555 4.776501 7.796989 4.282069 47 H 13.082081 11.137495 4.688855 11.499838 2.448299 48 H 10.402245 10.322555 6.323704 9.440464 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063111892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664949852 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000584 -0.000003002 -0.000002051 2 9 0.000000408 -0.000003357 -0.000000743 3 9 0.000000108 0.000000008 -0.000000530 4 8 -0.000000253 0.000001457 0.000000627 5 7 -0.000000482 -0.000001716 0.000002818 6 7 0.000000293 0.000000252 -0.000001334 7 7 -0.000000697 0.000000039 0.000004171 8 7 -0.000000506 -0.000001630 0.000005336 9 7 -0.000000434 0.000004830 0.000000385 10 6 -0.000000003 -0.000000320 0.000000062 11 6 0.000000461 -0.000000610 -0.000001831 12 6 -0.000000108 -0.000001802 0.000001375 13 6 0.000000078 -0.000000191 -0.000000194 14 6 0.000000580 0.000001012 -0.000003078 15 6 0.000000436 -0.000001271 -0.000001762 16 6 0.000000269 -0.000001698 -0.000000600 17 6 -0.000000130 0.000001391 0.000000181 18 6 0.000000367 -0.000000544 -0.000001296 19 6 0.000000156 -0.000001711 -0.000000750 20 6 -0.000000101 0.000001492 0.000000049 21 6 -0.000000814 -0.000003163 0.000003477 22 6 0.000000605 -0.000002685 -0.000001720 23 6 0.000000148 -0.000000049 -0.000000382 24 6 0.000000120 0.000000508 -0.000000982 25 6 -0.000001500 -0.000001073 0.000004859 26 6 0.000000262 -0.000000196 -0.000001079 27 6 -0.000000063 0.000002327 -0.000000505 28 6 0.000000081 0.000000910 -0.000000736 29 6 -0.000000145 0.000003464 -0.000000224 30 6 -0.000000116 0.000002730 -0.000000191 31 6 -0.000000225 0.000003891 0.000000050 32 1 0.000000637 -0.000001815 -0.000002361 33 1 -0.000000245 -0.000001646 0.000001653 34 1 0.000000027 -0.000003175 0.000000802 35 1 0.000000417 0.000002206 -0.000002594 36 1 0.000000594 0.000001326 -0.000003198 37 1 0.000000916 0.000000712 -0.000004424 38 1 -0.000000494 0.000001423 0.000001864 39 1 -0.000000279 0.000002600 0.000000475 40 1 0.000000423 -0.000002918 -0.000001004 41 1 -0.000000235 0.000002757 0.000000256 42 1 -0.000000446 -0.000004251 0.000003140 43 1 0.000000595 -0.000003432 -0.000001705 44 1 -0.000001355 0.000000430 0.000006256 45 1 0.000000396 -0.000001628 -0.000001331 46 1 -0.000000101 0.000002876 -0.000000561 47 1 0.000000118 0.000000353 -0.000000739 48 1 -0.000000342 0.000004889 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006256 RMS 0.000001826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000053 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= -2.55D-11 DEPred=-1.45D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-7.75992770D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003105 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00001 -0.00001 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00001 0.00001 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00001 0.00001 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00001 0.00001 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00001 -0.00001 -0.00811 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00360 D86 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00004 0.00004 -3.07002 D90 0.07124 0.00000 0.00000 0.00004 0.00004 0.07128 D91 0.07353 0.00000 0.00000 0.00004 0.00004 0.07357 D92 -3.06836 0.00000 0.00000 0.00004 0.00004 -3.06832 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.654583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564436 2.599781 2 9 0 -3.557544 -0.955188 1.729971 3 9 0 -6.923254 -0.957183 -1.512642 4 8 0 -0.782795 0.323008 -1.210288 5 7 0 -2.190471 1.985943 0.815531 6 7 0 1.565187 -1.041342 0.233711 7 7 0 -1.982636 2.729245 -0.292331 8 7 0 -3.806283 3.454644 0.810990 9 7 0 8.666996 0.761055 -1.745553 10 6 0 -1.503976 -0.181574 -0.113331 11 6 0 -0.863020 -1.542985 0.272754 12 6 0 -1.380915 0.814006 1.059672 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470721 -0.935632 15 6 0 0.493435 -1.360967 0.887050 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407207 -0.213351 -1.795957 18 6 0 2.658348 -0.932584 1.061962 19 6 0 -5.260548 -0.969033 0.133875 20 6 0 -4.733949 -0.399456 -2.159453 21 6 0 -3.286268 2.421633 1.449538 22 6 0 2.399022 -1.179767 2.382815 23 6 0 -5.637144 -0.774504 -1.182857 24 6 0 3.955749 -0.572923 0.480573 25 6 0 -2.976677 3.597025 -0.247161 26 6 0 5.120965 -0.528737 1.253749 27 6 0 4.036973 -0.265420 -0.881509 28 6 0 6.333025 -0.185317 0.687628 29 6 0 5.244336 0.078621 -1.459326 30 6 0 6.401069 0.120853 -0.675769 31 6 0 7.651081 0.474207 -1.265734 32 1 0 -1.516355 -1.984671 1.025801 33 1 0 -0.338584 1.115784 1.145173 34 1 0 -1.705198 0.377044 1.998914 35 1 0 -0.101486 -2.047695 -1.677015 36 1 0 -1.756172 -2.607093 -1.386151 37 1 0 -0.393837 -3.444394 -0.632687 38 1 0 -1.026781 1.259131 -1.300735 39 1 0 -2.679452 0.074510 -2.539659 40 1 0 -5.971760 -1.258704 0.891676 41 1 0 -5.066919 -0.258376 -3.176678 42 1 0 -3.653704 1.967997 2.354734 43 1 0 3.073734 -1.158493 3.221084 44 1 0 -3.098681 4.356353 -1.001214 45 1 0 5.086045 -0.768889 2.306774 46 1 0 3.137218 -0.299672 -1.477142 47 1 0 7.227847 -0.154846 1.291979 48 1 0 5.298185 0.315266 -2.512070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518678 4.240064 6.279773 0.000000 5 N 4.941230 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075647 4.858800 7 N 5.852293 4.488328 6.283997 2.841169 1.350205 8 N 7.008614 4.511432 5.880390 4.799395 2.183564 9 N 9.328493 12.824357 15.686379 9.475069 11.222482 10 C 3.786670 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543402 2.883931 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822548 14 C 3.954060 4.140964 6.358526 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210164 1.351983 3.580555 3.719849 3.282634 17 C 6.197011 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921507 4.310580 5.664766 19 C 6.520915 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785905 3.399287 5.780880 4.212633 1.338865 22 C 1.710317 5.996442 10.105887 5.029183 5.791506 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066764 5.110333 6.666035 25 C 6.972041 4.996909 6.157736 4.057083 2.083992 26 C 4.692397 8.702020 12.365262 6.453784 7.744207 27 C 4.963131 8.060540 11.000157 4.866673 6.835909 28 C 6.063433 9.975095 13.459788 7.382098 8.796631 29 C 6.277311 9.418782 12.211715 6.037222 8.005573 30 C 6.748423 10.301427 13.394032 7.206557 8.917236 31 C 8.171207 11.689769 14.646539 8.435414 10.172176 32 H 2.788452 2.392100 6.060857 3.295996 4.032917 33 H 3.236869 3.872029 7.397232 2.524681 2.072517 34 H 3.184687 2.297467 6.429564 3.339570 2.055344 35 H 4.386794 4.974481 6.910337 2.510428 5.181398 36 H 4.820705 3.960296 5.425582 3.092553 5.111946 37 H 3.909467 4.667691 7.042289 3.831218 5.900321 38 H 5.131454 4.526936 6.302805 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892297 40 H 6.938942 2.573578 2.603267 5.817682 4.983139 41 H 8.298888 5.180633 2.589078 4.749570 5.408203 42 H 5.648164 2.990750 5.848353 4.863897 2.123798 43 H 2.442510 6.799896 11.062931 6.058442 6.586806 44 H 7.925271 5.990192 6.566778 4.655633 3.121579 45 H 4.421379 8.664816 12.603439 6.928582 7.922158 46 H 4.892388 7.452188 10.081997 3.978120 6.234152 47 H 6.760358 10.823910 14.448643 8.405954 9.670299 48 H 7.097904 9.901157 12.328081 6.218763 8.363257 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589586 10.927043 13.014377 0.000000 10 C 3.206151 2.955338 4.401939 10.344147 0.000000 11 C 2.479790 4.452506 5.824842 10.010163 1.553489 12 C 3.578274 2.420356 3.594054 10.432287 1.543457 13 C 4.636126 3.281042 4.147215 11.760322 1.526419 14 C 2.980712 5.377087 6.881302 10.012107 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074046 4.245521 12.877028 2.557949 17 C 5.434135 3.598495 4.517701 12.113562 2.540576 18 C 1.375802 6.064803 7.816790 6.845028 4.389792 19 C 6.826848 4.960203 4.705559 14.159871 3.846171 20 C 6.768927 4.565593 4.953603 13.457467 3.829727 21 C 6.083341 2.197314 1.321087 12.483855 3.520768 22 C 2.309349 6.452574 7.902797 7.752271 4.739254 23 C 7.345164 5.140498 5.021272 14.397326 4.310281 24 C 2.448498 6.838575 8.750978 5.378753 5.505859 25 C 6.509548 1.320303 1.352110 12.077377 4.057655 26 C 3.734541 7.966552 9.785658 4.820136 6.773424 27 C 2.820549 6.749136 8.844213 4.820511 5.594574 28 C 4.865295 8.865958 10.773583 3.501916 7.877826 29 C 4.202003 7.785679 9.922982 3.501749 6.886154 30 C 5.056046 8.788471 10.840417 2.586257 7.930797 31 C 6.448514 9.941892 12.019442 1.159565 9.250576 32 H 3.318611 4.916899 5.905596 10.905047 2.132823 33 H 3.017996 2.715250 4.196055 9.464809 2.150606 34 H 3.977836 3.295395 3.911182 11.034079 2.194111 35 H 2.727897 5.317446 7.084591 9.207609 2.809715 36 H 4.013347 5.451993 6.765725 10.959745 2.750785 37 H 3.219174 6.383882 7.831074 10.051018 3.485418 38 H 3.790118 2.022813 4.123748 9.716751 1.926986 39 H 5.191692 3.547344 4.891002 11.394903 2.708207 40 H 7.568734 5.763569 5.187625 15.010916 4.704396 41 H 7.498574 5.172827 5.592604 13.845858 4.699421 42 H 6.386836 3.221634 2.148615 13.041039 3.915779 43 H 3.348707 7.281859 8.626947 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325233 4.891237 45 H 4.094907 8.304128 9.957364 5.620079 7.044873 46 H 2.438928 6.065560 8.218433 5.636988 4.838864 47 H 5.828509 9.780645 11.619457 3.483766 8.844227 48 H 4.828559 7.985292 10.187726 3.483556 7.229814 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483979 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659983 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376859 22 C 3.901949 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544269 6.993918 5.289856 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148099 6.641917 8.275844 6.581888 4.716048 27 C 5.193692 5.855498 7.017846 5.293072 4.109098 28 C 7.334742 7.787293 9.377828 7.640355 5.960095 29 C 6.552061 7.126015 8.283780 6.557427 5.490806 30 C 7.512326 8.003217 9.385702 7.633652 6.287951 31 C 8.884027 9.332735 10.683531 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625486 34 H 2.715769 1.085482 2.893254 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587626 5.716930 3.413997 5.323681 6.974750 42 H 4.944648 2.859099 3.758276 6.230450 5.516780 43 H 4.933408 5.329761 7.130531 5.814565 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011176 45 H 6.334654 6.773654 8.533656 6.910534 4.843371 46 H 4.539809 5.299927 6.186286 4.506469 3.702072 47 H 8.272114 8.666223 10.353246 8.623408 6.853539 48 H 7.012047 7.590551 8.540698 6.864725 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410764 4.182224 6.836625 4.138280 4.804075 22 C 6.631725 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083539 25 C 4.525750 4.135588 7.347426 5.119584 4.766206 26 C 9.090097 9.062554 2.502870 10.451018 10.430052 27 C 8.091878 7.500316 2.474429 9.379231 8.864547 28 C 10.282361 10.051920 3.768525 11.633219 11.429333 29 C 9.407738 8.663011 3.750569 10.676538 10.014235 30 C 10.429462 9.877691 4.258803 11.740387 11.245473 31 C 11.772337 11.092322 5.685474 13.067212 12.447932 32 H 2.762487 3.830824 4.305385 3.980708 4.797047 33 H 4.117811 4.453458 3.631024 5.440120 5.704010 34 H 2.948164 4.200767 4.651187 4.234478 5.202720 35 H 4.557807 3.782427 4.045016 5.573038 4.940562 36 H 3.381298 2.936640 5.318386 4.156245 3.786663 37 H 4.560110 4.568724 4.300797 5.513611 5.517177 38 H 3.949305 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353272 4.695453 7.065877 4.017500 5.210532 43 H 7.544071 8.250247 2.210291 8.889713 9.512425 44 H 5.393284 4.648548 8.085354 5.858484 5.160750 45 H 9.206282 9.448616 2.733142 10.574192 10.794256 46 H 7.338333 6.552754 2.660253 8.577056 7.901315 47 H 11.206773 11.074436 4.640916 12.568377 12.452180 48 H 9.750343 8.750778 4.615147 10.960716 10.063742 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761450 8.801035 0.000000 24 C 7.896396 2.531834 9.738133 0.000000 25 C 2.087146 7.657196 5.202295 8.122598 0.000000 26 C 8.912046 3.017881 11.033329 1.399100 9.211213 27 C 8.141492 3.764934 9.692189 1.398722 8.031947 28 C 9.995373 4.397609 12.129748 2.417550 10.092101 29 C 9.312485 4.943824 10.918373 2.418300 9.024055 30 C 10.181110 5.202204 12.082109 2.792497 10.010474 31 C 11.436379 6.605427 13.347025 4.219188 11.123792 32 H 4.767353 4.221319 4.829449 5.677519 5.908325 33 H 3.238320 3.780978 6.088320 4.662052 3.880037 34 H 2.642336 4.406321 5.187478 5.937518 4.126717 35 H 6.316095 4.846448 5.701642 4.826106 6.494157 36 H 5.972471 5.788610 4.296703 6.344174 6.424797 37 H 6.863825 4.692744 5.909592 5.329502 7.510078 38 H 3.744422 5.590428 5.040339 5.599561 3.221469 39 H 4.668072 7.182956 3.362987 7.318939 4.213312 40 H 4.589985 8.502925 2.156410 9.959656 5.817695 41 H 5.635161 9.353994 2.137022 9.740789 5.274021 42 H 1.077115 6.822367 4.895906 8.238478 3.143558 43 H 7.510346 1.076282 9.768395 2.937898 8.441040 44 H 3.128021 8.504412 5.727345 8.732608 1.077061 45 H 9.000550 2.719319 11.276717 2.156614 9.517945 46 H 7.565191 4.027253 8.792127 2.139464 7.353694 47 H 10.826341 5.055486 13.115517 3.397027 10.980792 48 H 9.686276 5.882191 11.069591 3.398077 9.185483 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702886 5.016041 6.812678 6.247249 7.051854 34 H 6.926197 6.456170 8.163868 7.768172 8.539972 35 H 6.178237 4.575608 7.103726 5.757293 6.927360 36 H 7.653995 6.268862 8.694864 7.498368 8.630580 37 H 6.517111 5.458926 7.590486 6.699549 7.673564 38 H 6.893231 5.304867 7.759301 6.383232 7.540504 39 H 8.694846 6.926426 9.576410 7.997096 9.269956 40 H 11.122612 10.213009 12.353199 11.537611 12.547787 41 H 11.112820 9.388755 12.037314 10.458721 11.743641 42 H 9.189160 8.637588 10.351364 9.863666 10.662754 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824029 8.502510 10.603586 9.386948 10.406278 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370117 3.318766 0.000000 34 H 9.909961 2.561309 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478189 4.894799 4.821657 1.768292 38 H 8.713359 4.021779 2.544923 3.482243 3.454397 39 H 10.416456 4.278496 4.487972 4.651811 3.448741 40 H 13.901051 4.516155 6.118425 4.701617 6.456067 41 H 12.881612 5.766059 6.551630 6.204166 5.486910 42 H 11.964003 4.685926 3.630333 2.540554 6.708132 43 H 6.614329 5.154682 4.596265 5.166214 5.904581 44 H 11.432341 6.842597 4.767222 5.174695 7.102938 45 H 4.570285 6.834523 5.859003 6.894123 6.664563 46 H 4.584599 5.546141 4.578346 5.999158 3.685748 47 H 2.667719 8.937571 7.673782 8.976745 8.131231 48 H 2.667347 8.015248 6.766789 8.330677 5.952929 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792709 0.000000 39 H 3.061702 4.609042 2.381088 0.000000 40 H 4.977734 6.181760 5.966488 4.938706 0.000000 41 H 4.436610 6.201637 4.705816 2.493313 4.286128 42 H 6.206955 6.988948 4.556937 5.337560 4.233854 43 H 6.830303 5.665769 6.565514 8.234415 9.341154 44 H 7.102119 8.264603 3.738351 4.569108 6.585323 45 H 7.989532 6.769628 7.381980 9.192507 11.158740 46 H 5.410890 4.803199 4.449704 5.924744 9.460683 47 H 9.690123 8.521474 8.767005 10.624905 13.251731 48 H 7.718279 7.075751 6.508718 7.981317 11.877481 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392872 7.468863 0.000000 44 H 5.468303 4.156283 9.291934 0.000000 45 H 11.550392 9.158387 2.244360 10.207871 0.000000 46 H 8.378424 8.120481 4.776498 7.796891 4.282069 47 H 13.082082 11.137506 4.688860 11.499862 2.448300 48 H 10.402219 10.322481 6.323702 9.440362 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067908760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669746763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2784 2601. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000735 -0.000003534 -0.000001987 2 9 0.000000396 -0.000003322 -0.000000905 3 9 0.000000119 0.000000008 -0.000000521 4 8 -0.000000203 0.000001298 0.000000636 5 7 -0.000000562 -0.000001748 0.000003142 6 7 0.000000295 0.000000007 -0.000001462 7 7 -0.000001046 -0.000000465 0.000003684 8 7 -0.000001468 -0.000002813 0.000004740 9 7 -0.000000373 0.000004819 0.000000357 10 6 0.000000033 -0.000000258 -0.000000015 11 6 0.000000421 -0.000000626 -0.000001864 12 6 -0.000000234 -0.000001831 0.000001304 13 6 0.000000005 -0.000000242 -0.000000058 14 6 0.000000627 0.000001021 -0.000003103 15 6 0.000000455 -0.000000796 -0.000001687 16 6 0.000000199 -0.000001768 -0.000000494 17 6 -0.000000126 0.000001413 0.000000117 18 6 0.000000303 -0.000000777 -0.000001401 19 6 0.000000373 -0.000001698 -0.000000627 20 6 -0.000000109 0.000001514 -0.000000006 21 6 -0.000000340 -0.000002577 0.000003860 22 6 0.000000440 -0.000002268 -0.000001587 23 6 0.000000030 -0.000000070 -0.000000413 24 6 0.000000243 0.000000482 -0.000000987 25 6 -0.000000609 0.000000100 0.000005582 26 6 0.000000212 -0.000000197 -0.000000978 27 6 0.000000003 0.000002345 -0.000000667 28 6 0.000000092 0.000000904 -0.000000619 29 6 -0.000000221 0.000003443 -0.000000241 30 6 -0.000000131 0.000002759 -0.000000371 31 6 -0.000000332 0.000003891 0.000000111 32 1 0.000000637 -0.000001807 -0.000002394 33 1 -0.000000253 -0.000001612 0.000001643 34 1 0.000000058 -0.000003149 0.000000770 35 1 0.000000411 0.000002192 -0.000002583 36 1 0.000000609 0.000001340 -0.000003171 37 1 0.000000906 0.000000735 -0.000004421 38 1 -0.000000523 0.000001436 0.000001941 39 1 -0.000000274 0.000002606 0.000000465 40 1 0.000000408 -0.000002922 -0.000001020 41 1 -0.000000240 0.000002766 0.000000223 42 1 -0.000000325 -0.000004147 0.000003020 43 1 0.000000593 -0.000003383 -0.000001667 44 1 -0.000001401 0.000000432 0.000006166 45 1 0.000000404 -0.000001590 -0.000001364 46 1 -0.000000043 0.000002861 -0.000000534 47 1 0.000000146 0.000000370 -0.000000700 48 1 -0.000000346 0.000004854 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006166 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000060 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 8.64D-12 DEPred=-1.65D-11 R=-5.22D-01 Trust test=-5.22D-01 RLast= 9.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-9.95106832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00001 0.00001 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00001 -0.00001 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 -0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00001 -0.00001 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00001 -0.00001 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00001 -0.00001 0.01706 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00811 0.00000 0.00000 0.00001 0.00001 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00360 0.00000 0.00000 0.00001 0.00001 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00004 -0.00004 -3.07006 D90 0.07128 -0.00000 0.00000 -0.00004 -0.00004 0.07124 D91 0.07357 -0.00000 0.00000 -0.00004 -0.00004 0.07353 D92 -3.06832 -0.00000 0.00000 -0.00004 -0.00004 -3.06836 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.933573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564427 2.599775 2 9 0 -3.557542 -0.955207 1.729966 3 9 0 -6.923254 -0.957185 -1.512645 4 8 0 -0.782798 0.323025 -1.210282 5 7 0 -2.190481 1.985942 0.815547 6 7 0 1.565191 -1.041341 0.233703 7 7 0 -1.982645 2.729254 -0.292309 8 7 0 -3.806309 3.454627 0.811004 9 7 0 8.667013 0.761019 -1.745554 10 6 0 -1.503978 -0.181566 -0.113329 11 6 0 -0.863018 -1.542978 0.272747 12 6 0 -1.380921 0.814006 1.059681 13 6 0 -2.968599 -0.394081 -0.487067 14 6 0 -0.774500 -2.470705 -0.935647 15 6 0 0.493438 -1.360961 0.887043 16 6 0 -3.929606 -0.773110 0.443005 17 6 0 -3.407210 -0.213335 -1.795955 18 6 0 2.658350 -0.932579 1.061957 19 6 0 -5.260546 -0.969044 0.133871 20 6 0 -4.733952 -0.399442 -2.159452 21 6 0 -3.286286 2.421618 1.449549 22 6 0 2.399021 -1.179753 2.382810 23 6 0 -5.637144 -0.774503 -1.182860 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976691 3.597029 -0.247136 26 6 0 5.120959 -0.528688 1.253757 27 6 0 4.036992 -0.265477 -0.881526 28 6 0 6.333022 -0.185278 0.687638 29 6 0 5.244357 0.078555 -1.459342 30 6 0 6.401080 0.120835 -0.675772 31 6 0 7.651096 0.474179 -1.265735 32 1 0 -1.516350 -1.984672 1.025790 33 1 0 -0.338592 1.115787 1.145184 34 1 0 -1.705203 0.377036 1.998919 35 1 0 -0.101482 -2.047673 -1.677027 36 1 0 -1.756167 -2.607077 -1.386166 37 1 0 -0.393829 -3.444380 -0.632709 38 1 0 -1.026784 1.259148 -1.300722 39 1 0 -2.679456 0.074537 -2.539654 40 1 0 -5.971757 -1.258726 0.891668 41 1 0 -5.066923 -0.258353 -3.176676 42 1 0 -3.653724 1.967971 2.354740 43 1 0 3.073732 -1.158478 3.221080 44 1 0 -3.098697 4.356362 -1.001184 45 1 0 5.086029 -0.768792 2.306793 46 1 0 3.137245 -0.299766 -1.477169 47 1 0 7.227835 -0.154768 1.291999 48 1 0 5.298218 0.315155 -2.512096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941222 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075652 4.858812 7 N 5.852283 4.488335 6.284001 2.841171 1.350205 8 N 7.008607 4.511431 5.880371 4.799390 2.183564 9 N 9.328493 12.824367 15.686391 9.475087 11.222516 10 C 3.786665 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809209 12 C 3.543394 2.883934 6.361715 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822549 14 C 3.954064 4.140959 6.358526 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251725 9.921508 4.310581 5.664773 19 C 6.520911 2.334081 2.340032 4.850404 4.315313 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785898 3.399289 5.780868 4.212630 1.338865 22 C 1.710317 5.996438 10.105886 5.029178 5.791500 23 C 7.462297 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066768 5.110340 6.666049 25 C 6.972032 4.996916 6.157737 4.057083 2.083992 26 C 4.692396 8.702015 12.365260 6.453778 7.744195 27 C 4.963133 8.060556 11.000171 4.866702 6.835961 28 C 6.063432 9.975093 13.459789 7.382097 8.796628 29 C 6.277313 9.418799 12.211730 6.037251 8.005628 30 C 6.748423 10.301436 13.394041 7.206572 8.917263 31 C 8.171208 11.689778 14.646550 8.435430 10.172207 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236860 3.872031 7.397232 2.524681 2.072516 34 H 3.184679 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910336 2.510428 5.181398 36 H 4.820709 3.960291 5.425581 3.092552 5.111946 37 H 3.909475 4.667685 7.042288 3.831217 5.900322 38 H 5.131445 4.526938 6.302809 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329440 3.892292 40 H 6.938939 2.573578 2.603267 5.817683 4.983143 41 H 8.298887 5.180634 2.589078 4.749571 5.408199 42 H 5.648158 2.990747 5.848336 4.863893 2.123798 43 H 2.442509 6.799892 11.062929 6.058436 6.586798 44 H 7.925262 5.990199 6.566780 4.655633 3.121579 45 H 4.421376 8.664802 12.603431 6.928565 7.922119 46 H 4.892392 7.452213 10.082018 3.978169 6.234234 47 H 6.760356 10.823903 14.448641 8.405947 9.670281 48 H 7.097906 9.901181 12.328102 6.218804 8.363334 6 7 8 9 10 6 N 0.000000 7 N 5.203962 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589587 10.927080 13.014425 0.000000 10 C 3.206157 2.955340 4.401933 10.344162 0.000000 11 C 2.479790 4.452508 5.824838 10.010166 1.553489 12 C 3.578286 2.420356 3.594053 10.432312 1.543457 13 C 4.636130 3.281046 4.147204 11.760336 1.526419 14 C 2.980707 5.377089 6.881294 10.012100 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245513 12.877040 2.557949 17 C 5.434139 3.598495 4.517682 12.113577 2.540576 18 C 1.375802 6.064808 7.816800 6.845028 4.389795 19 C 6.826850 4.960209 4.705548 14.159882 3.846171 20 C 6.768931 4.565594 4.953581 13.457482 3.829728 21 C 6.083354 2.197314 1.321087 12.483895 3.520764 22 C 2.309349 6.452565 7.902795 7.752271 4.739251 23 C 7.345167 5.140502 5.021254 14.397338 4.310282 24 C 2.448499 6.838589 8.750998 5.378753 5.505865 25 C 6.509560 1.320303 1.352110 12.077419 4.057655 26 C 3.734543 7.966536 9.785650 4.820136 6.773420 27 C 2.820550 6.749194 8.844275 4.820511 5.594598 28 C 4.865297 8.865952 10.773586 3.501916 7.877826 29 C 4.202004 7.785740 9.923048 3.501749 6.886178 30 C 5.056048 8.788500 10.840454 2.586257 7.930809 31 C 6.448516 9.941926 12.019485 1.159565 9.250590 32 H 3.318610 4.916901 5.905591 10.905047 2.132824 33 H 3.018011 2.715248 4.196058 9.464837 2.150607 34 H 3.977846 3.295395 3.911183 11.034101 2.194111 35 H 2.727892 5.317448 7.084584 9.207603 2.809715 36 H 4.013343 5.451995 6.765714 10.959740 2.750784 37 H 3.219165 6.383883 7.831067 10.051002 3.485418 38 H 3.790125 2.022815 4.123744 9.716774 1.926986 39 H 5.191698 3.547342 4.890982 11.394920 2.708208 40 H 7.568736 5.763576 5.187617 15.010926 4.704396 41 H 7.498579 5.172827 5.592580 13.845873 4.699421 42 H 6.386848 3.221633 2.148615 13.041078 3.915774 43 H 3.348707 7.281848 8.626943 7.722481 5.747006 44 H 7.239612 2.096558 2.144263 12.325279 4.891237 45 H 4.094910 8.304084 9.957325 5.620079 7.044858 46 H 2.438929 6.065652 8.218524 5.636988 4.838903 47 H 5.828511 9.780622 11.619441 3.483766 8.844221 48 H 4.828559 7.985380 10.187820 3.483556 7.229847 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436997 4.368968 2.443189 4.850100 5.816287 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376860 22 C 3.901948 4.473669 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544281 6.993923 5.289852 3.574053 25 C 5.581896 3.464025 3.998324 6.491617 6.157095 26 C 6.148101 6.641908 8.275840 6.581896 4.716048 27 C 5.193693 5.855540 7.017866 5.293054 4.109099 28 C 7.334744 7.787291 9.377829 7.640360 5.960095 29 C 6.552063 7.126057 8.283800 6.557410 5.490807 30 C 7.512328 8.003238 9.385713 7.633646 6.287952 31 C 8.884029 9.332758 10.683544 8.931515 7.696380 32 H 1.090418 2.802158 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727181 38 H 3.217846 2.427975 2.676910 3.756160 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587629 5.716929 3.413998 5.323684 6.974751 42 H 4.944644 2.859099 3.758265 6.230444 5.516781 43 H 4.933407 5.329754 7.130527 5.814568 3.485204 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334656 6.773624 8.533644 6.910551 4.843372 46 H 4.539811 5.299993 6.186317 4.506437 3.702074 47 H 8.272116 8.666210 10.353242 8.623418 6.853540 48 H 7.012049 7.590609 8.540726 6.864700 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182212 6.836634 4.138273 4.804061 22 C 6.631722 7.218612 1.368576 7.985681 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887990 7.715251 1.466499 9.231322 9.083545 25 C 4.525754 4.135584 7.347433 5.119588 4.766203 26 C 9.090093 9.062552 2.502870 10.451015 10.430051 27 C 8.091895 7.500336 2.474430 9.379246 8.864564 28 C 10.282360 10.051922 3.768526 11.633219 11.429335 29 C 9.407756 8.663032 3.750569 10.676553 10.014254 30 C 10.429471 9.877703 4.258803 11.740395 11.245484 31 C 11.772348 11.092336 5.685475 13.067222 12.447945 32 H 2.762485 3.830826 4.305384 3.980706 4.797049 33 H 4.117812 4.453457 3.631032 5.440121 5.704009 34 H 2.948165 4.200766 4.651192 4.234478 5.202719 35 H 4.557804 3.782429 4.045014 5.573036 4.940564 36 H 3.381293 2.936643 5.318384 4.156241 3.786664 37 H 4.560106 4.568726 4.300794 5.513608 5.517178 38 H 3.949308 2.842515 4.895522 4.994761 4.151076 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353262 4.695437 7.065887 4.017487 5.210515 43 H 7.544067 8.250245 2.210291 8.889710 9.512422 44 H 5.393289 4.648544 8.085359 5.858488 5.160747 45 H 9.206270 9.448607 2.733142 10.574181 10.794248 46 H 7.338359 6.552784 2.660254 8.577079 7.901340 47 H 11.206768 11.074433 4.640916 12.568372 12.452178 48 H 9.750368 8.750807 4.615148 10.960739 10.063768 21 22 23 24 25 21 C 0.000000 22 C 6.794377 0.000000 23 C 4.761439 8.801033 0.000000 24 C 7.896414 2.531834 9.738137 0.000000 25 C 2.087146 7.657189 5.202295 8.122614 0.000000 26 C 8.912037 3.017878 11.033327 1.399100 9.211198 27 C 8.141547 3.764935 9.692204 1.398722 8.032008 28 C 9.995374 4.397607 12.129749 2.417551 10.092096 29 C 9.312544 4.943825 10.918389 2.418300 9.024120 30 C 10.181142 5.202203 12.082119 2.792497 10.010507 31 C 11.436416 6.605426 13.347037 4.219188 11.123830 32 H 4.767351 4.221319 4.829450 5.677519 5.908326 33 H 3.238322 3.780972 6.088320 4.662067 3.880036 34 H 2.642337 4.406316 5.187477 5.937529 4.126718 35 H 6.316091 4.846450 5.701641 4.826102 6.494157 36 H 5.972463 5.788612 4.296702 6.344171 6.424795 37 H 6.863821 4.692750 5.909591 5.329494 7.510078 38 H 3.744419 5.590419 5.040342 5.599568 3.221470 39 H 4.668059 7.182954 3.362987 7.318945 4.213305 40 H 4.589981 8.502922 2.156410 9.959659 5.817701 41 H 5.635146 9.353993 2.137023 9.740795 5.274015 42 H 1.077115 6.822366 4.895889 8.238497 3.143558 43 H 7.510342 1.076282 9.768392 2.937898 8.441030 44 H 3.128021 8.504404 5.727346 8.732624 1.077061 45 H 9.000513 2.719315 11.276708 2.156614 9.517899 46 H 7.565273 4.027256 8.792149 2.139464 7.353789 47 H 10.826326 5.055483 13.115513 3.397027 10.980769 48 H 9.686357 5.882193 11.069614 3.398077 9.185579 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060075 7.492660 8.367447 33 H 5.702875 5.016092 6.812676 6.247298 7.051878 34 H 6.926189 6.456206 8.163867 7.768208 8.539990 35 H 6.178244 4.575589 7.103731 5.757277 6.927355 36 H 7.654002 6.268847 8.694869 7.498354 8.630575 37 H 6.517123 5.458892 7.590493 6.699517 7.673551 38 H 6.893219 5.304907 7.759296 6.383273 7.540522 39 H 8.694845 6.926448 9.576413 7.997119 9.269969 40 H 11.122608 10.213022 12.353198 11.537625 12.547795 41 H 11.112819 9.388771 12.037317 10.458740 11.743653 42 H 9.189153 8.637640 10.351367 9.863720 10.662785 43 H 2.908287 4.307748 4.241276 5.305489 5.281414 44 H 9.824012 8.502574 10.603581 9.387017 10.406312 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370144 3.318767 0.000000 34 H 9.909982 2.561311 1.772637 0.000000 35 H 8.162804 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719849 4.512908 1.770738 37 H 8.970877 2.478189 4.894801 4.821658 1.768292 38 H 8.713380 4.021779 2.544920 3.482242 3.454396 39 H 10.416472 4.278499 4.487971 4.651809 3.448746 40 H 13.901060 4.516153 6.118426 4.701618 6.456064 41 H 12.881626 5.766061 6.551629 6.204165 5.486913 42 H 11.964038 4.685922 3.630337 2.540554 6.708127 43 H 6.614328 5.154682 4.596257 5.166207 5.904583 44 H 11.432383 6.842598 4.767221 5.174695 7.102937 45 H 4.570285 6.834526 5.858966 6.894095 6.664580 46 H 4.584599 5.546139 4.578424 5.999213 3.685712 47 H 2.667720 8.937572 7.673766 8.976733 8.131242 48 H 2.667347 8.015247 6.766855 8.330726 5.952903 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061707 4.609047 2.381089 0.000000 40 H 4.977729 6.181755 5.966492 4.938706 0.000000 41 H 4.436613 6.201640 4.705819 2.493313 4.286128 42 H 6.206945 6.988942 4.556934 5.337545 4.233844 43 H 6.830306 5.665775 6.565503 8.234413 9.341150 44 H 7.102117 8.264602 3.738352 4.569100 6.585330 45 H 7.989548 6.769658 7.381950 9.192498 11.158730 46 H 5.410863 4.803144 4.449773 5.924777 9.460704 47 H 9.690133 8.521491 8.766989 10.624904 13.251726 48 H 7.718257 7.075704 6.508778 7.981349 11.877502 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392870 7.468862 0.000000 44 H 5.468296 4.156283 9.291923 0.000000 45 H 11.550385 9.158355 2.244352 10.207823 0.000000 46 H 8.378449 8.120555 4.776501 7.796990 4.282069 47 H 13.082082 11.137494 4.688855 11.499837 2.448299 48 H 10.402245 10.322555 6.323704 9.440465 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063004460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664842422 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3314 1626. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000569 -0.000002941 -0.000002055 2 9 0.000000410 -0.000003357 -0.000000741 3 9 0.000000108 0.000000008 -0.000000530 4 8 -0.000000261 0.000001467 0.000000629 5 7 -0.000000514 -0.000001689 0.000002787 6 7 0.000000291 0.000000274 -0.000001324 7 7 -0.000000573 0.000000140 0.000004245 8 7 -0.000000363 -0.000001479 0.000005494 9 7 -0.000000435 0.000004829 0.000000387 10 6 -0.000000006 -0.000000324 0.000000064 11 6 0.000000465 -0.000000614 -0.000001830 12 6 -0.000000099 -0.000001804 0.000001374 13 6 0.000000080 -0.000000187 -0.000000204 14 6 0.000000575 0.000001012 -0.000003081 15 6 0.000000432 -0.000001322 -0.000001766 16 6 0.000000272 -0.000001694 -0.000000602 17 6 -0.000000125 0.000001390 0.000000193 18 6 0.000000372 -0.000000512 -0.000001294 19 6 0.000000152 -0.000001712 -0.000000755 20 6 -0.000000104 0.000001491 0.000000052 21 6 -0.000000908 -0.000003237 0.000003404 22 6 0.000000619 -0.000002734 -0.000001724 23 6 0.000000152 -0.000000049 -0.000000379 24 6 0.000000116 0.000000515 -0.000000984 25 6 -0.000001652 -0.000001293 0.000004725 26 6 0.000000260 -0.000000196 -0.000001084 27 6 -0.000000064 0.000002322 -0.000000490 28 6 0.000000083 0.000000914 -0.000000751 29 6 -0.000000134 0.000003464 -0.000000220 30 6 -0.000000114 0.000002728 -0.000000183 31 6 -0.000000229 0.000003890 0.000000050 32 1 0.000000638 -0.000001815 -0.000002360 33 1 -0.000000242 -0.000001650 0.000001654 34 1 0.000000022 -0.000003174 0.000000803 35 1 0.000000416 0.000002205 -0.000002591 36 1 0.000000593 0.000001325 -0.000003200 37 1 0.000000916 0.000000710 -0.000004423 38 1 -0.000000493 0.000001425 0.000001857 39 1 -0.000000279 0.000002600 0.000000474 40 1 0.000000422 -0.000002918 -0.000001005 41 1 -0.000000234 0.000002757 0.000000256 42 1 -0.000000451 -0.000004253 0.000003138 43 1 0.000000596 -0.000003439 -0.000001707 44 1 -0.000001347 0.000000436 0.000006262 45 1 0.000000396 -0.000001630 -0.000001329 46 1 -0.000000106 0.000002876 -0.000000563 47 1 0.000000117 0.000000353 -0.000000741 48 1 -0.000000341 0.000004890 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006262 RMS 0.000001829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000527 RMS 0.000000068 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 5.00D-12 DEPred=-1.93D-11 R=-2.59D-01 Trust test=-2.59D-01 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.29317425D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00001 -0.00001 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00001 0.00001 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00001 0.00001 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00001 0.00001 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00001 0.00001 0.01707 D27 -3.13134 0.00000 0.00000 0.00001 0.00001 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00002 -0.00002 -0.00811 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00001 -0.00001 0.00360 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00004 0.00004 -3.07002 D90 0.07124 0.00000 0.00000 0.00004 0.00004 0.07128 D91 0.07353 0.00000 0.00000 0.00004 0.00004 0.07357 D92 -3.06836 0.00000 0.00000 0.00004 0.00004 -3.06832 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000212 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.311080D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564435 2.599781 2 9 0 -3.557544 -0.955188 1.729971 3 9 0 -6.923254 -0.957183 -1.512642 4 8 0 -0.782795 0.323008 -1.210288 5 7 0 -2.190471 1.985943 0.815531 6 7 0 1.565187 -1.041342 0.233711 7 7 0 -1.982636 2.729245 -0.292331 8 7 0 -3.806283 3.454645 0.810991 9 7 0 8.666996 0.761055 -1.745554 10 6 0 -1.503976 -0.181573 -0.113331 11 6 0 -0.863020 -1.542985 0.272755 12 6 0 -1.380915 0.814006 1.059672 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774505 -2.470721 -0.935632 15 6 0 0.493435 -1.360967 0.887050 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407207 -0.213351 -1.795957 18 6 0 2.658348 -0.932584 1.061963 19 6 0 -5.260548 -0.969033 0.133875 20 6 0 -4.733949 -0.399456 -2.159453 21 6 0 -3.286268 2.421633 1.449538 22 6 0 2.399022 -1.179767 2.382815 23 6 0 -5.637144 -0.774504 -1.182857 24 6 0 3.955749 -0.572923 0.480573 25 6 0 -2.976678 3.597024 -0.247162 26 6 0 5.120965 -0.528737 1.253748 27 6 0 4.036973 -0.265419 -0.881509 28 6 0 6.333025 -0.185318 0.687628 29 6 0 5.244336 0.078622 -1.459326 30 6 0 6.401069 0.120853 -0.675769 31 6 0 7.651081 0.474207 -1.265734 32 1 0 -1.516355 -1.984671 1.025802 33 1 0 -0.338585 1.115784 1.145173 34 1 0 -1.705198 0.377044 1.998914 35 1 0 -0.101486 -2.047696 -1.677015 36 1 0 -1.756172 -2.607093 -1.386151 37 1 0 -0.393837 -3.444394 -0.632687 38 1 0 -1.026781 1.259131 -1.300735 39 1 0 -2.679451 0.074510 -2.539659 40 1 0 -5.971760 -1.258704 0.891675 41 1 0 -5.066919 -0.258376 -3.176678 42 1 0 -3.653704 1.967997 2.354734 43 1 0 3.073734 -1.158494 3.221084 44 1 0 -3.098682 4.356353 -1.001214 45 1 0 5.086046 -0.768890 2.306774 46 1 0 3.137217 -0.299671 -1.477142 47 1 0 7.227847 -0.154847 1.291978 48 1 0 5.298185 0.315267 -2.512070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518678 4.240064 6.279773 0.000000 5 N 4.941230 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075646 4.858800 7 N 5.852292 4.488328 6.283997 2.841169 1.350205 8 N 7.008613 4.511432 5.880391 4.799395 2.183564 9 N 9.328493 12.824357 15.686379 9.475069 11.222482 10 C 3.786670 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809207 12 C 3.543402 2.883931 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822548 14 C 3.954060 4.140964 6.358526 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210164 1.351983 3.580555 3.719849 3.282634 17 C 6.197011 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921507 4.310580 5.664766 19 C 6.520915 2.334081 2.340032 4.850404 4.315310 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785905 3.399287 5.780880 4.212633 1.338865 22 C 1.710317 5.996442 10.105888 5.029183 5.791506 23 C 7.462300 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626054 11.066764 5.110333 6.666035 25 C 6.972041 4.996909 6.157735 4.057083 2.083992 26 C 4.692397 8.702021 12.365262 6.453784 7.744208 27 C 4.963131 8.060540 11.000157 4.866673 6.835908 28 C 6.063433 9.975095 13.459788 7.382098 8.796631 29 C 6.277311 9.418782 12.211714 6.037222 8.005573 30 C 6.748423 10.301428 13.394032 7.206557 8.917236 31 C 8.171207 11.689769 14.646539 8.435414 10.172176 32 H 2.788452 2.392100 6.060857 3.295996 4.032917 33 H 3.236868 3.872029 7.397232 2.524681 2.072517 34 H 3.184687 2.297467 6.429564 3.339570 2.055344 35 H 4.386794 4.974481 6.910337 2.510428 5.181398 36 H 4.820705 3.960296 5.425582 3.092553 5.111946 37 H 3.909468 4.667691 7.042289 3.831218 5.900321 38 H 5.131454 4.526936 6.302805 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892297 40 H 6.938942 2.573578 2.603267 5.817682 4.983139 41 H 8.298888 5.180633 2.589078 4.749570 5.408202 42 H 5.648163 2.990750 5.848353 4.863897 2.123798 43 H 2.442510 6.799897 11.062932 6.058442 6.586807 44 H 7.925271 5.990191 6.566778 4.655632 3.121579 45 H 4.421379 8.664817 12.603439 6.928582 7.922159 46 H 4.892388 7.452188 10.081997 3.978119 6.234152 47 H 6.760358 10.823911 14.448644 8.405954 9.670300 48 H 7.097904 9.901157 12.328080 6.218763 8.363257 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028501 2.251491 0.000000 9 N 7.589586 10.927044 13.014377 0.000000 10 C 3.206151 2.955337 4.401939 10.344147 0.000000 11 C 2.479790 4.452506 5.824842 10.010163 1.553489 12 C 3.578274 2.420356 3.594054 10.432287 1.543457 13 C 4.636126 3.281042 4.147216 11.760322 1.526419 14 C 2.980712 5.377087 6.881303 10.012107 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505318 4.074046 4.245521 12.877028 2.557949 17 C 5.434135 3.598495 4.517702 12.113562 2.540576 18 C 1.375802 6.064803 7.816790 6.845028 4.389792 19 C 6.826848 4.960203 4.705560 14.159870 3.846171 20 C 6.768926 4.565593 4.953604 13.457467 3.829727 21 C 6.083341 2.197314 1.321087 12.483855 3.520768 22 C 2.309349 6.452574 7.902798 7.752271 4.739255 23 C 7.345164 5.140498 5.021272 14.397325 4.310281 24 C 2.448498 6.838575 8.750978 5.378753 5.505859 25 C 6.509548 1.320303 1.352110 12.077377 4.057655 26 C 3.734541 7.966552 9.785659 4.820136 6.773424 27 C 2.820549 6.749136 8.844212 4.820511 5.594573 28 C 4.865295 8.865958 10.773584 3.501916 7.877826 29 C 4.202003 7.785679 9.922981 3.501749 6.886154 30 C 5.056046 8.788472 10.840417 2.586257 7.930797 31 C 6.448514 9.941892 12.019442 1.159565 9.250576 32 H 3.318611 4.916899 5.905596 10.905047 2.132823 33 H 3.017996 2.715250 4.196055 9.464809 2.150606 34 H 3.977836 3.295395 3.911182 11.034080 2.194111 35 H 2.727897 5.317446 7.084591 9.207608 2.809715 36 H 4.013347 5.451993 6.765726 10.959745 2.750785 37 H 3.219174 6.383882 7.831074 10.051018 3.485418 38 H 3.790118 2.022813 4.123748 9.716751 1.926986 39 H 5.191692 3.547344 4.891003 11.394903 2.708207 40 H 7.568734 5.763569 5.187625 15.010916 4.704396 41 H 7.498574 5.172827 5.592605 13.845857 4.699420 42 H 6.386836 3.221634 2.148615 13.041039 3.915779 43 H 3.348707 7.281859 8.626947 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325233 4.891236 45 H 4.094907 8.304129 9.957365 5.620079 7.044873 46 H 2.438928 6.065559 8.218432 5.636988 4.838864 47 H 5.828509 9.780645 11.619458 3.483766 8.844227 48 H 4.828558 7.985292 10.187726 3.483556 7.229813 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483979 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659983 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994424 5.376859 22 C 3.901949 4.473674 6.137170 4.769688 2.429282 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544269 6.993918 5.289856 3.574053 25 C 5.581895 3.464025 3.998322 6.491617 6.157093 26 C 6.148099 6.641918 8.275844 6.581888 4.716048 27 C 5.193692 5.855498 7.017846 5.293072 4.109098 28 C 7.334742 7.787293 9.377829 7.640355 5.960095 29 C 6.552061 7.126015 8.283780 6.557427 5.490806 30 C 7.512326 8.003217 9.385702 7.633652 6.287951 31 C 8.884027 9.332735 10.683531 8.931521 7.696378 32 H 1.090418 2.802156 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625486 34 H 2.715769 1.085482 2.893254 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587626 5.716930 3.413997 5.323681 6.974749 42 H 4.944648 2.859099 3.758276 6.230450 5.516780 43 H 4.933408 5.329761 7.130531 5.814565 3.485205 44 H 6.436098 4.443669 4.779951 7.212145 7.011176 45 H 6.334654 6.773655 8.533657 6.910534 4.843371 46 H 4.539809 5.299927 6.186286 4.506469 3.702072 47 H 8.272114 8.666224 10.353247 8.623407 6.853539 48 H 7.012047 7.590551 8.540697 6.864725 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410764 4.182224 6.836625 4.138280 4.804075 22 C 6.631725 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083539 25 C 4.525749 4.135587 7.347427 5.119583 4.766206 26 C 9.090097 9.062554 2.502870 10.451019 10.430052 27 C 8.091878 7.500316 2.474429 9.379231 8.864547 28 C 10.282361 10.051920 3.768525 11.633219 11.429332 29 C 9.407738 8.663011 3.750569 10.676537 10.014235 30 C 10.429462 9.877691 4.258803 11.740387 11.245473 31 C 11.772337 11.092322 5.685474 13.067212 12.447932 32 H 2.762487 3.830824 4.305385 3.980708 4.797047 33 H 4.117811 4.453458 3.631025 5.440120 5.704010 34 H 2.948164 4.200767 4.651187 4.234478 5.202720 35 H 4.557807 3.782427 4.045016 5.573038 4.940562 36 H 3.381297 2.936640 5.318386 4.156245 3.786663 37 H 4.560110 4.568723 4.300797 5.513611 5.517177 38 H 3.949305 2.842512 4.895522 4.994758 4.151073 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353272 4.695453 7.065877 4.017500 5.210533 43 H 7.544072 8.250247 2.210291 8.889714 9.512425 44 H 5.393284 4.648548 8.085354 5.858483 5.160749 45 H 9.206282 9.448617 2.733142 10.574192 10.794256 46 H 7.338332 6.552754 2.660253 8.577056 7.901314 47 H 11.206774 11.074436 4.640916 12.568378 12.452180 48 H 9.750343 8.750777 4.615147 10.960716 10.063741 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761450 8.801035 0.000000 24 C 7.896396 2.531834 9.738133 0.000000 25 C 2.087146 7.657197 5.202294 8.122599 0.000000 26 C 8.912047 3.017881 11.033329 1.399100 9.211214 27 C 8.141492 3.764934 9.692189 1.398722 8.031947 28 C 9.995373 4.397609 12.129748 2.417550 10.092101 29 C 9.312485 4.943824 10.918372 2.418300 9.024055 30 C 10.181110 5.202204 12.082109 2.792497 10.010475 31 C 11.436379 6.605427 13.347025 4.219188 11.123792 32 H 4.767353 4.221319 4.829449 5.677519 5.908324 33 H 3.238320 3.780979 6.088320 4.662052 3.880037 34 H 2.642336 4.406321 5.187478 5.937518 4.126717 35 H 6.316095 4.846448 5.701641 4.826106 6.494157 36 H 5.972471 5.788610 4.296703 6.344174 6.424796 37 H 6.863825 4.692744 5.909592 5.329502 7.510078 38 H 3.744422 5.590429 5.040339 5.599561 3.221469 39 H 4.668072 7.182956 3.362987 7.318938 4.213311 40 H 4.589985 8.502925 2.156410 9.959656 5.817694 41 H 5.635161 9.353994 2.137022 9.740789 5.274020 42 H 1.077115 6.822367 4.895906 8.238479 3.143558 43 H 7.510346 1.076282 9.768395 2.937898 8.441040 44 H 3.128021 8.504412 5.727344 8.732609 1.077061 45 H 9.000551 2.719319 11.276717 2.156614 9.517946 46 H 7.565191 4.027253 8.792126 2.139464 7.353693 47 H 10.826342 5.055486 13.115517 3.397027 10.980793 48 H 9.686276 5.882191 11.069590 3.398077 9.185483 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702887 5.016041 6.812678 6.247249 7.051854 34 H 6.926198 6.456170 8.163869 7.768172 8.539972 35 H 6.178236 4.575608 7.103726 5.757293 6.927360 36 H 7.653995 6.268862 8.694864 7.498368 8.630580 37 H 6.517111 5.458926 7.590486 6.699549 7.673564 38 H 6.893231 5.304867 7.759302 6.383232 7.540504 39 H 8.694846 6.926426 9.576410 7.997096 9.269956 40 H 11.122612 10.213009 12.353199 11.537611 12.547787 41 H 11.112819 9.388754 12.037314 10.458721 11.743641 42 H 9.189160 8.637588 10.351365 9.863665 10.662755 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824029 8.502510 10.603587 9.386948 10.406278 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370117 3.318766 0.000000 34 H 9.909962 2.561309 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478189 4.894799 4.821657 1.768292 38 H 8.713359 4.021779 2.544923 3.482243 3.454397 39 H 10.416456 4.278496 4.487973 4.651811 3.448741 40 H 13.901051 4.516155 6.118425 4.701617 6.456067 41 H 12.881612 5.766059 6.551630 6.204166 5.486910 42 H 11.964003 4.685926 3.630333 2.540554 6.708132 43 H 6.614329 5.154682 4.596266 5.166214 5.904581 44 H 11.432342 6.842596 4.767222 5.174695 7.102938 45 H 4.570285 6.834523 5.859004 6.894123 6.664563 46 H 4.584599 5.546141 4.578345 5.999158 3.685748 47 H 2.667719 8.937571 7.673783 8.976746 8.131231 48 H 2.667347 8.015248 6.766789 8.330677 5.952929 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792709 0.000000 39 H 3.061702 4.609042 2.381088 0.000000 40 H 4.977734 6.181760 5.966488 4.938706 0.000000 41 H 4.436609 6.201637 4.705816 2.493313 4.286128 42 H 6.206955 6.988948 4.556937 5.337560 4.233855 43 H 6.830303 5.665769 6.565514 8.234416 9.341154 44 H 7.102118 8.264602 3.738351 4.569107 6.585322 45 H 7.989532 6.769628 7.381981 9.192507 11.158741 46 H 5.410890 4.803200 4.449704 5.924744 9.460683 47 H 9.690123 8.521474 8.767005 10.624905 13.251731 48 H 7.718279 7.075751 6.508718 7.981316 11.877481 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392873 7.468863 0.000000 44 H 5.468302 4.156283 9.291935 0.000000 45 H 11.550392 9.158388 2.244360 10.207872 0.000000 46 H 8.378424 8.120480 4.776498 7.796891 4.282069 47 H 13.082082 11.137507 4.688860 11.499863 2.448300 48 H 10.402219 10.322481 6.323702 9.440362 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068035315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669873316 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2739. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2227 2076. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2739. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2328 2221. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000752 -0.000003605 -0.000001982 2 9 0.000000394 -0.000003322 -0.000000908 3 9 0.000000119 0.000000008 -0.000000521 4 8 -0.000000193 0.000001287 0.000000633 5 7 -0.000000525 -0.000001779 0.000003180 6 7 0.000000298 -0.000000019 -0.000001473 7 7 -0.000001191 -0.000000584 0.000003598 8 7 -0.000001636 -0.000002990 0.000004555 9 7 -0.000000371 0.000004820 0.000000355 10 6 0.000000037 -0.000000254 -0.000000017 11 6 0.000000417 -0.000000622 -0.000001864 12 6 -0.000000245 -0.000001829 0.000001306 13 6 0.000000003 -0.000000247 -0.000000047 14 6 0.000000632 0.000001022 -0.000003100 15 6 0.000000459 -0.000000737 -0.000001683 16 6 0.000000195 -0.000001773 -0.000000491 17 6 -0.000000133 0.000001414 0.000000103 18 6 0.000000298 -0.000000813 -0.000001404 19 6 0.000000378 -0.000001697 -0.000000621 20 6 -0.000000106 0.000001515 -0.000000009 21 6 -0.000000230 -0.000002490 0.000003945 22 6 0.000000423 -0.000002210 -0.000001583 23 6 0.000000026 -0.000000070 -0.000000417 24 6 0.000000247 0.000000474 -0.000000985 25 6 -0.000000431 0.000000358 0.000005739 26 6 0.000000214 -0.000000197 -0.000000972 27 6 0.000000005 0.000002350 -0.000000685 28 6 0.000000089 0.000000899 -0.000000601 29 6 -0.000000234 0.000003443 -0.000000246 30 6 -0.000000133 0.000002762 -0.000000380 31 6 -0.000000327 0.000003892 0.000000112 32 1 0.000000636 -0.000001807 -0.000002396 33 1 -0.000000257 -0.000001606 0.000001642 34 1 0.000000063 -0.000003150 0.000000769 35 1 0.000000413 0.000002193 -0.000002585 36 1 0.000000610 0.000001341 -0.000003169 37 1 0.000000906 0.000000737 -0.000004422 38 1 -0.000000524 0.000001434 0.000001949 39 1 -0.000000274 0.000002605 0.000000467 40 1 0.000000408 -0.000002922 -0.000001019 41 1 -0.000000241 0.000002766 0.000000223 42 1 -0.000000319 -0.000004145 0.000003022 43 1 0.000000592 -0.000003375 -0.000001665 44 1 -0.000001411 0.000000425 0.000006158 45 1 0.000000403 -0.000001588 -0.000001366 46 1 -0.000000037 0.000002861 -0.000000532 47 1 0.000000147 0.000000370 -0.000000698 48 1 -0.000000347 0.000004854 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006158 RMS 0.000001830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000618 RMS 0.000000077 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= 2.23D-11 DEPred=-2.31D-11 R=-9.64D-01 Trust test=-9.64D-01 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-1.70015625D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00001 0.00001 0.00567 D2 -3.13052 0.00000 0.00000 0.00001 0.00001 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00001 -0.00001 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00001 0.00001 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00001 0.00001 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 -0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00001 -0.00001 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00001 -0.00001 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00001 -0.00001 0.01706 D27 -3.13133 -0.00000 0.00000 -0.00001 -0.00001 -3.13134 D28 -0.00811 0.00000 0.00000 0.00002 0.00002 -0.00809 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00360 0.00000 0.00000 0.00001 0.00001 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 0.00000 -0.00004 -0.00004 -3.07006 D90 0.07128 -0.00000 0.00000 -0.00004 -0.00004 0.07124 D91 0.07357 -0.00000 0.00000 -0.00004 -0.00004 0.07353 D92 -3.06832 -0.00000 0.00000 -0.00004 -0.00004 -3.06836 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.826956D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564428 2.599774 2 9 0 -3.557541 -0.955208 1.729966 3 9 0 -6.923254 -0.957184 -1.512645 4 8 0 -0.782798 0.323024 -1.210283 5 7 0 -2.190481 1.985942 0.815547 6 7 0 1.565191 -1.041341 0.233703 7 7 0 -1.982645 2.729254 -0.292309 8 7 0 -3.806309 3.454626 0.811003 9 7 0 8.667013 0.761019 -1.745554 10 6 0 -1.503978 -0.181566 -0.113330 11 6 0 -0.863018 -1.542978 0.272746 12 6 0 -1.380921 0.814006 1.059681 13 6 0 -2.968599 -0.394081 -0.487067 14 6 0 -0.774500 -2.470705 -0.935647 15 6 0 0.493438 -1.360961 0.887042 16 6 0 -3.929606 -0.773110 0.443006 17 6 0 -3.407210 -0.213335 -1.795954 18 6 0 2.658350 -0.932579 1.061956 19 6 0 -5.260546 -0.969044 0.133871 20 6 0 -4.733952 -0.399441 -2.159452 21 6 0 -3.286286 2.421618 1.449549 22 6 0 2.399021 -1.179752 2.382810 23 6 0 -5.637144 -0.774503 -1.182859 24 6 0 3.955754 -0.572925 0.480568 25 6 0 -2.976691 3.597029 -0.247135 26 6 0 5.120959 -0.528688 1.253757 27 6 0 4.036992 -0.265478 -0.881526 28 6 0 6.333022 -0.185277 0.687638 29 6 0 5.244358 0.078554 -1.459342 30 6 0 6.401080 0.120835 -0.675772 31 6 0 7.651096 0.474179 -1.265735 32 1 0 -1.516350 -1.984672 1.025790 33 1 0 -0.338592 1.115787 1.145184 34 1 0 -1.705203 0.377036 1.998919 35 1 0 -0.101483 -2.047673 -1.677027 36 1 0 -1.756167 -2.607077 -1.386167 37 1 0 -0.393829 -3.444380 -0.632709 38 1 0 -1.026784 1.259148 -1.300722 39 1 0 -2.679456 0.074537 -2.539654 40 1 0 -5.971757 -1.258726 0.891669 41 1 0 -5.066923 -0.258352 -3.176675 42 1 0 -3.653724 1.967971 2.354740 43 1 0 3.073732 -1.158477 3.221080 44 1 0 -3.098696 4.356362 -1.001183 45 1 0 5.086028 -0.768791 2.306793 46 1 0 3.137245 -0.299767 -1.477170 47 1 0 7.227835 -0.154767 1.292000 48 1 0 5.298218 0.315154 -2.512096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941222 3.369774 6.040001 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075653 4.858812 7 N 5.852284 4.488335 6.284001 2.841171 1.350205 8 N 7.008607 4.511431 5.880371 4.799390 2.183564 9 N 9.328493 12.824367 15.686392 9.475087 11.222515 10 C 3.786665 2.865899 5.650505 1.406421 2.456052 11 C 2.829618 3.119202 6.344859 2.384906 3.809209 12 C 3.543395 2.883934 6.361715 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822549 14 C 3.954064 4.140960 6.358526 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282638 17 C 6.197010 3.606257 3.605016 2.741940 3.624526 18 C 2.533473 6.251724 9.921508 4.310581 5.664773 19 C 6.520911 2.334081 2.340032 4.850404 4.315313 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785899 3.399289 5.780868 4.212630 1.338865 22 C 1.710317 5.996438 10.105885 5.029177 5.791499 23 C 7.462297 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066768 5.110340 6.666049 25 C 6.972033 4.996917 6.157738 4.057084 2.083992 26 C 4.692396 8.702015 12.365260 6.453778 7.744194 27 C 4.963133 8.060556 11.000171 4.866702 6.835962 28 C 6.063432 9.975093 13.459789 7.382097 8.796627 29 C 6.277313 9.418799 12.211731 6.037251 8.005628 30 C 6.748423 10.301435 13.394041 7.206572 8.917263 31 C 8.171208 11.689778 14.646550 8.435430 10.172207 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236860 3.872031 7.397232 2.524681 2.072516 34 H 3.184679 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910336 2.510427 5.181398 36 H 4.820708 3.960291 5.425581 3.092552 5.111946 37 H 3.909475 4.667685 7.042288 3.831217 5.900322 38 H 5.131445 4.526938 6.302809 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329440 3.892292 40 H 6.938939 2.573578 2.603267 5.817683 4.983143 41 H 8.298887 5.180634 2.589078 4.749571 5.408199 42 H 5.648159 2.990747 5.848335 4.863893 2.123798 43 H 2.442509 6.799891 11.062929 6.058435 6.586797 44 H 7.925263 5.990199 6.566781 4.655633 3.121579 45 H 4.421376 8.664801 12.603430 6.928564 7.922118 46 H 4.892392 7.452214 10.082018 3.978170 6.234235 47 H 6.760356 10.823902 14.448641 8.405946 9.670280 48 H 7.097907 9.901181 12.328103 6.218805 8.363334 6 7 8 9 10 6 N 0.000000 7 N 5.203962 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589587 10.927080 13.014425 0.000000 10 C 3.206157 2.955340 4.401933 10.344162 0.000000 11 C 2.479790 4.452508 5.824838 10.010166 1.553489 12 C 3.578286 2.420356 3.594053 10.432312 1.543457 13 C 4.636130 3.281046 4.147203 11.760336 1.526419 14 C 2.980707 5.377089 6.881294 10.012100 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074052 4.245512 12.877040 2.557949 17 C 5.434140 3.598495 4.517681 12.113578 2.540576 18 C 1.375802 6.064808 7.816800 6.845028 4.389795 19 C 6.826850 4.960210 4.705547 14.159882 3.846171 20 C 6.768931 4.565594 4.953580 13.457483 3.829728 21 C 6.083354 2.197314 1.321087 12.483894 3.520764 22 C 2.309349 6.452565 7.902795 7.752271 4.739251 23 C 7.345167 5.140502 5.021253 14.397339 4.310282 24 C 2.448499 6.838589 8.750998 5.378753 5.505865 25 C 6.509560 1.320303 1.352110 12.077419 4.057656 26 C 3.734543 7.966536 9.785649 4.820136 6.773420 27 C 2.820550 6.749195 8.844275 4.820511 5.594598 28 C 4.865297 8.865952 10.773585 3.501916 7.877825 29 C 4.202004 7.785740 9.923049 3.501749 6.886178 30 C 5.056048 8.788500 10.840454 2.586257 7.930809 31 C 6.448516 9.941926 12.019485 1.159565 9.250590 32 H 3.318610 4.916901 5.905591 10.905047 2.132824 33 H 3.018011 2.715248 4.196058 9.464837 2.150607 34 H 3.977846 3.295395 3.911183 11.034101 2.194111 35 H 2.727892 5.317448 7.084583 9.207603 2.809715 36 H 4.013343 5.451995 6.765713 10.959740 2.750784 37 H 3.219164 6.383883 7.831067 10.051002 3.485418 38 H 3.790124 2.022815 4.123744 9.716774 1.926986 39 H 5.191698 3.547342 4.890982 11.394921 2.708208 40 H 7.568736 5.763576 5.187616 15.010926 4.704396 41 H 7.498579 5.172827 5.592579 13.845874 4.699421 42 H 6.386848 3.221633 2.148615 13.041077 3.915774 43 H 3.348707 7.281847 8.626943 7.722481 5.747005 44 H 7.239613 2.096558 2.144263 12.325279 4.891238 45 H 4.094910 8.304083 9.957324 5.620079 7.044858 46 H 2.438929 6.065653 8.218525 5.636988 4.838904 47 H 5.828511 9.780621 11.619441 3.483766 8.844220 48 H 4.828559 7.985381 10.187820 3.483556 7.229847 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659982 4.400713 5.861059 4.259191 2.213810 19 C 4.436997 4.368968 2.443189 4.850100 5.816287 20 C 4.712472 4.803965 2.431742 4.633044 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376860 22 C 3.901948 4.473668 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919833 5.544281 6.993923 5.289852 3.574053 25 C 5.581897 3.464025 3.998325 6.491618 6.157095 26 C 6.148101 6.641908 8.275840 6.581896 4.716048 27 C 5.193693 5.855541 7.017866 5.293053 4.109100 28 C 7.334744 7.787291 9.377829 7.640360 5.960095 29 C 6.552063 7.126057 8.283801 6.557410 5.490807 30 C 7.512328 8.003238 9.385714 7.633646 6.287952 31 C 8.884029 9.332758 10.683544 8.931515 7.696380 32 H 1.090418 2.802158 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727181 38 H 3.217846 2.427975 2.676910 3.756160 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587629 5.716929 3.413998 5.323684 6.974751 42 H 4.944644 2.859099 3.758265 6.230444 5.516781 43 H 4.933407 5.329753 7.130527 5.814569 3.485204 44 H 6.436099 4.443670 4.779954 7.212145 7.011177 45 H 6.334656 6.773623 8.533644 6.910552 4.843372 46 H 4.539811 5.299993 6.186318 4.506436 3.702074 47 H 8.272116 8.666209 10.353241 8.623418 6.853540 48 H 7.012049 7.590609 8.540727 6.864700 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182212 6.836634 4.138273 4.804061 22 C 6.631721 7.218612 1.368576 7.985681 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887990 7.715251 1.466499 9.231322 9.083545 25 C 4.525755 4.135585 7.347432 5.119589 4.766204 26 C 9.090093 9.062552 2.502870 10.451015 10.430051 27 C 8.091895 7.500336 2.474430 9.379246 8.864564 28 C 10.282360 10.051922 3.768526 11.633218 11.429335 29 C 9.407756 8.663032 3.750569 10.676554 10.014255 30 C 10.429471 9.877703 4.258803 11.740395 11.245484 31 C 11.772348 11.092337 5.685475 13.067222 12.447946 32 H 2.762485 3.830826 4.305384 3.980706 4.797049 33 H 4.117812 4.453457 3.631032 5.440121 5.704009 34 H 2.948165 4.200766 4.651192 4.234478 5.202719 35 H 4.557804 3.782429 4.045014 5.573036 4.940564 36 H 3.381293 2.936643 5.318384 4.156241 3.786665 37 H 4.560106 4.568726 4.300794 5.513608 5.517179 38 H 3.949308 2.842515 4.895521 4.994762 4.151076 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353262 4.695437 7.065887 4.017486 5.210514 43 H 7.544067 8.250244 2.210291 8.889709 9.512422 44 H 5.393290 4.648545 8.085359 5.858489 5.160748 45 H 9.206269 9.448607 2.733142 10.574181 10.794247 46 H 7.338359 6.552785 2.660254 8.577079 7.901341 47 H 11.206767 11.074433 4.640916 12.568372 12.452178 48 H 9.750368 8.750808 4.615148 10.960740 10.063769 21 22 23 24 25 21 C 0.000000 22 C 6.794377 0.000000 23 C 4.761439 8.801033 0.000000 24 C 7.896413 2.531834 9.738137 0.000000 25 C 2.087146 7.657189 5.202297 8.122614 0.000000 26 C 8.912037 3.017878 11.033327 1.399100 9.211197 27 C 8.141548 3.764935 9.692204 1.398722 8.032009 28 C 9.995373 4.397607 12.129749 2.417551 10.092095 29 C 9.312544 4.943825 10.918390 2.418300 9.024121 30 C 10.181141 5.202203 12.082119 2.792497 10.010506 31 C 11.436415 6.605426 13.347037 4.219188 11.123830 32 H 4.767351 4.221319 4.829449 5.677519 5.908327 33 H 3.238322 3.780972 6.088320 4.662067 3.880036 34 H 2.642337 4.406316 5.187478 5.937529 4.126718 35 H 6.316091 4.846451 5.701641 4.826103 6.494157 36 H 5.972463 5.788612 4.296702 6.344171 6.424796 37 H 6.863821 4.692750 5.909591 5.329494 7.510079 38 H 3.744419 5.590419 5.040343 5.599568 3.221470 39 H 4.668059 7.182954 3.362987 7.318946 4.213305 40 H 4.589981 8.502921 2.156410 9.959659 5.817702 41 H 5.635146 9.353993 2.137023 9.740795 5.274016 42 H 1.077115 6.822366 4.895889 8.238497 3.143558 43 H 7.510341 1.076282 9.768392 2.937897 8.441029 44 H 3.128021 8.504403 5.727347 8.732624 1.077061 45 H 9.000512 2.719315 11.276708 2.156614 9.517898 46 H 7.565274 4.027256 8.792150 2.139464 7.353790 47 H 10.826325 5.055483 13.115513 3.397027 10.980768 48 H 9.686358 5.882193 11.069615 3.398077 9.185579 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060075 7.492660 8.367447 33 H 5.702875 5.016092 6.812675 6.247298 7.051878 34 H 6.926188 6.456206 8.163866 7.768208 8.539990 35 H 6.178245 4.575589 7.103732 5.757277 6.927355 36 H 7.654002 6.268847 8.694869 7.498354 8.630575 37 H 6.517123 5.458892 7.590493 6.699517 7.673551 38 H 6.893218 5.304907 7.759296 6.383273 7.540522 39 H 8.694845 6.926448 9.576413 7.997120 9.269970 40 H 11.122608 10.213023 12.353198 11.537626 12.547795 41 H 11.112819 9.388772 12.037317 10.458740 11.743653 42 H 9.189153 8.637640 10.351367 9.863720 10.662785 43 H 2.908287 4.307748 4.241275 5.305489 5.281414 44 H 9.824011 8.502575 10.603580 9.387018 10.406312 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370143 3.318768 0.000000 34 H 9.909981 2.561311 1.772637 0.000000 35 H 8.162804 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719849 4.512908 1.770738 37 H 8.970877 2.478189 4.894801 4.821658 1.768292 38 H 8.713380 4.021779 2.544919 3.482241 3.454396 39 H 10.416472 4.278499 4.487971 4.651809 3.448746 40 H 13.901060 4.516153 6.118426 4.701618 6.456064 41 H 12.881626 5.766061 6.551629 6.204165 5.486913 42 H 11.964038 4.685922 3.630337 2.540554 6.708126 43 H 6.614328 5.154682 4.596257 5.166207 5.904584 44 H 11.432382 6.842599 4.767221 5.174696 7.102937 45 H 4.570285 6.834526 5.858966 6.894094 6.664580 46 H 4.584599 5.546140 4.578425 5.999213 3.685712 47 H 2.667720 8.937572 7.673765 8.976732 8.131243 48 H 2.667347 8.015247 6.766856 8.330726 5.952903 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061708 4.609047 2.381089 0.000000 40 H 4.977729 6.181755 5.966492 4.938706 0.000000 41 H 4.436613 6.201640 4.705819 2.493313 4.286128 42 H 6.206945 6.988942 4.556934 5.337545 4.233843 43 H 6.830306 5.665776 6.565503 8.234413 9.341149 44 H 7.102118 8.264602 3.738353 4.569101 6.585331 45 H 7.989548 6.769659 7.381949 9.192498 11.158729 46 H 5.410863 4.803143 4.449774 5.924778 9.460704 47 H 9.690133 8.521491 8.766989 10.624904 13.251725 48 H 7.718257 7.075704 6.508779 7.981350 11.877502 41 42 43 44 45 41 H 0.000000 42 H 6.127822 0.000000 43 H 10.392870 7.468861 0.000000 44 H 5.468297 4.156283 9.291923 0.000000 45 H 11.550385 9.158354 2.244351 10.207822 0.000000 46 H 8.378449 8.120556 4.776501 7.796991 4.282069 47 H 13.082082 11.137493 4.688855 11.499836 2.448299 48 H 10.402246 10.322556 6.323704 9.440466 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4062851162 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664689128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2139 1028. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2566 181. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000550 -0.000002858 -0.000002060 2 9 0.000000412 -0.000003356 -0.000000738 3 9 0.000000108 0.000000008 -0.000000530 4 8 -0.000000272 0.000001481 0.000000632 5 7 -0.000000559 -0.000001652 0.000002744 6 7 0.000000288 0.000000305 -0.000001311 7 7 -0.000000403 0.000000279 0.000004346 8 7 -0.000000166 -0.000001272 0.000005711 9 7 -0.000000438 0.000004828 0.000000389 10 6 -0.000000010 -0.000000328 0.000000067 11 6 0.000000470 -0.000000619 -0.000001830 12 6 -0.000000085 -0.000001806 0.000001372 13 6 0.000000083 -0.000000181 -0.000000216 14 6 0.000000569 0.000001011 -0.000003085 15 6 0.000000428 -0.000001392 -0.000001772 16 6 0.000000277 -0.000001688 -0.000000606 17 6 -0.000000117 0.000001389 0.000000209 18 6 0.000000377 -0.000000469 -0.000001291 19 6 0.000000147 -0.000001713 -0.000000762 20 6 -0.000000107 0.000001490 0.000000054 21 6 -0.000001036 -0.000003339 0.000003304 22 6 0.000000638 -0.000002801 -0.000001729 23 6 0.000000156 -0.000000049 -0.000000374 24 6 0.000000111 0.000000525 -0.000000987 25 6 -0.000001861 -0.000001595 0.000004541 26 6 0.000000258 -0.000000196 -0.000001091 27 6 -0.000000065 0.000002317 -0.000000470 28 6 0.000000087 0.000000921 -0.000000773 29 6 -0.000000118 0.000003464 -0.000000215 30 6 -0.000000112 0.000002726 -0.000000174 31 6 -0.000000235 0.000003889 0.000000050 32 1 0.000000639 -0.000001815 -0.000002358 33 1 -0.000000236 -0.000001657 0.000001656 34 1 0.000000016 -0.000003173 0.000000804 35 1 0.000000414 0.000002204 -0.000002588 36 1 0.000000593 0.000001324 -0.000003203 37 1 0.000000915 0.000000708 -0.000004422 38 1 -0.000000491 0.000001427 0.000001848 39 1 -0.000000279 0.000002602 0.000000473 40 1 0.000000422 -0.000002918 -0.000001006 41 1 -0.000000233 0.000002757 0.000000257 42 1 -0.000000458 -0.000004255 0.000003135 43 1 0.000000597 -0.000003449 -0.000001709 44 1 -0.000001335 0.000000444 0.000006272 45 1 0.000000397 -0.000001633 -0.000001326 46 1 -0.000000113 0.000002876 -0.000000565 47 1 0.000000116 0.000000353 -0.000000744 48 1 -0.000000340 0.000004890 0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006272 RMS 0.000001834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000724 RMS 0.000000088 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -6.37D-12 DEPred=-2.83D-11 R= 2.25D-01 Trust test= 2.25D-01 RLast= 9.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.25438331D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Quartic linear search produced a step of -0.41048. Iteration 1 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 -0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 -0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 0.00000 1.93897 A16 1.94820 -0.00000 -0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 -0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 -0.00000 1.88102 A24 1.89112 0.00000 -0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 -0.00000 -0.00000 0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 -0.00000 0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 -0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 0.00000 -0.00000 2.04398 A49 2.11347 0.00000 -0.00000 0.00000 0.00000 2.11347 A50 2.12573 0.00000 0.00000 -0.00000 0.00000 2.12573 A51 2.06683 0.00000 0.00000 -0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 -0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 -0.00000 0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 0.00000 0.00000 2.09526 A84 3.14182 0.00000 -0.00000 0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 0.00000 0.00000 3.13793 D5 -2.88953 -0.00000 -0.00000 0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 -0.00000 0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 -0.00000 0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13146 0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 0.00000 0.00000 -0.00000 0.00000 1.97096 D14 -2.23647 0.00000 0.00000 -0.00000 0.00000 -2.23647 D15 -0.16932 0.00000 0.00000 -0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 -0.00001 0.00000 -0.00000 -3.01607 D19 0.13199 0.00000 -0.00000 0.00000 0.00000 0.13199 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00463 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00001 0.00000 0.00001 -0.00384 D25 3.13247 -0.00000 -0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00001 0.00000 0.00001 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00809 -0.00000 -0.00001 -0.00000 -0.00001 -0.00811 D29 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95881 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 -0.00000 0.00000 -3.04001 D49 0.10127 0.00000 0.00000 -0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 0.00000 2.20358 D54 1.12645 -0.00000 -0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 -0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 -0.00000 0.00000 0.00000 -1.04232 D58 3.14147 0.00000 -0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 -0.00000 0.00000 0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 0.00000 0.00000 -3.11334 D61 1.07045 0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 0.00000 0.00000 -1.02361 D63 1.84482 0.00000 0.00000 -0.00000 0.00000 1.84482 D64 -1.29075 0.00000 0.00001 -0.00000 0.00000 -1.29074 D65 -2.27493 -0.00000 0.00000 -0.00000 0.00000 -2.27492 D66 0.87269 0.00000 0.00001 -0.00000 0.00001 0.87270 D67 -0.18639 -0.00000 0.00000 -0.00000 0.00000 -0.18638 D68 2.96123 0.00000 0.00001 -0.00000 0.00000 2.96124 D69 0.00562 0.00000 -0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 0.00000 -0.00000 -3.13568 D72 -0.00255 0.00000 -0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 -0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00002 -0.00003 -0.00001 -3.07007 D90 0.07124 0.00000 0.00002 -0.00003 -0.00001 0.07122 D91 0.07353 0.00000 0.00002 -0.00003 -0.00001 0.07351 D92 -3.06836 0.00000 0.00002 -0.00003 -0.00001 -3.06838 D93 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 0.00000 0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 -0.00000 -0.00000 0.00000 0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 -0.00000 0.00000 0.00000 3.13458 D112 -0.00411 -0.00000 -0.00000 0.00000 0.00000 -0.00411 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 0.00000 0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 0.00000 0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.841269D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564437 2.599771 2 9 0 -3.557540 -0.955205 1.729967 3 9 0 -6.923257 -0.957181 -1.512638 4 8 0 -0.782799 0.323023 -1.210286 5 7 0 -2.190477 1.985941 0.815545 6 7 0 1.565190 -1.041339 0.233702 7 7 0 -1.982641 2.729253 -0.292311 8 7 0 -3.806300 3.454631 0.811006 9 7 0 8.667012 0.761028 -1.745548 10 6 0 -1.503979 -0.181567 -0.113332 11 6 0 -0.863018 -1.542980 0.272743 12 6 0 -1.380918 0.814005 1.059678 13 6 0 -2.968600 -0.394081 -0.487067 14 6 0 -0.774501 -2.470707 -0.935651 15 6 0 0.493437 -1.360964 0.887039 16 6 0 -3.929606 -0.773108 0.443008 17 6 0 -3.407213 -0.213335 -1.795954 18 6 0 2.658349 -0.932582 1.061956 19 6 0 -5.260547 -0.969041 0.133875 20 6 0 -4.733955 -0.399441 -2.159449 21 6 0 -3.286280 2.421620 1.449549 22 6 0 2.399021 -1.179765 2.382808 23 6 0 -5.637147 -0.774501 -1.182855 24 6 0 3.955753 -0.572924 0.480569 25 6 0 -2.976688 3.597027 -0.247139 26 6 0 5.120956 -0.528678 1.253761 27 6 0 4.036994 -0.265484 -0.881527 28 6 0 6.333019 -0.185266 0.687643 29 6 0 5.244359 0.078550 -1.459341 30 6 0 6.401079 0.120839 -0.675768 31 6 0 7.651095 0.474186 -1.265730 32 1 0 -1.516351 -1.984674 1.025787 33 1 0 -0.338588 1.115784 1.145179 34 1 0 -1.705199 0.377036 1.998917 35 1 0 -0.101483 -2.047674 -1.677030 36 1 0 -1.756168 -2.607076 -1.386171 37 1 0 -0.393832 -3.444381 -0.632713 38 1 0 -1.026785 1.259147 -1.300725 39 1 0 -2.679460 0.074536 -2.539655 40 1 0 -5.971757 -1.258722 0.891674 41 1 0 -5.066928 -0.258352 -3.176672 42 1 0 -3.653717 1.967975 2.354741 43 1 0 3.073732 -1.158496 3.221077 44 1 0 -3.098693 4.356360 -1.001186 45 1 0 5.086024 -0.768775 2.306798 46 1 0 3.137248 -0.299781 -1.477172 47 1 0 7.227830 -0.154748 1.292006 48 1 0 5.298221 0.315145 -2.512096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433314 0.000000 3 F 8.724049 4.673601 0.000000 4 O 4.518676 4.240064 6.279773 0.000000 5 N 4.941225 3.369773 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666632 3.075653 4.858807 7 N 5.852286 4.488335 6.284002 2.841170 1.350205 8 N 7.008609 4.511433 5.880377 4.799390 2.183564 9 N 9.328494 12.824364 15.686394 9.475088 11.222508 10 C 3.786666 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543397 2.883933 6.361716 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411432 2.822549 14 C 3.954062 4.140962 6.358527 2.807208 4.993334 15 C 1.743271 4.157593 7.805693 2.977141 4.290720 16 C 5.210158 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251722 9.921508 4.310584 5.664770 19 C 6.520909 2.334081 2.340032 4.850404 4.315313 20 C 7.351534 4.101266 2.349995 4.127287 4.583658 21 C 5.785900 3.399288 5.780870 4.212630 1.338865 22 C 1.710317 5.996436 10.105885 5.029183 5.791502 23 C 7.462296 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626054 11.066769 5.110342 6.666044 25 C 6.972036 4.996914 6.157736 4.057081 2.083992 26 C 4.692396 8.702010 12.365259 6.453778 7.744185 27 C 4.963133 8.060555 11.000174 4.866706 6.835961 28 C 6.063432 9.975088 13.459789 7.382097 8.796617 29 C 6.277313 9.418798 12.211734 6.037254 8.005625 30 C 6.748423 10.301433 13.394043 7.206573 8.917256 31 C 8.171208 11.689775 14.646553 8.435431 10.172200 32 H 2.788452 2.392096 6.060855 3.295995 4.032919 33 H 3.236864 3.872031 7.397232 2.524681 2.072516 34 H 3.184680 2.297469 6.429563 3.339570 2.055345 35 H 4.386795 4.974480 6.910340 2.510427 5.181398 36 H 4.820707 3.960295 5.425583 3.092549 5.111946 37 H 3.909473 4.667687 7.042288 3.831217 5.900321 38 H 5.131449 4.526938 6.302809 0.971615 2.522104 39 H 6.390505 4.478958 4.486537 2.329439 3.892293 40 H 6.938936 2.573578 2.603267 5.817683 4.983143 41 H 8.298886 5.180634 2.589078 4.749571 5.408200 42 H 5.648160 2.990748 5.848338 4.863893 2.123798 43 H 2.442509 6.799890 11.062928 6.058442 6.586803 44 H 7.925266 5.990197 6.566779 4.655631 3.121579 45 H 4.421377 8.664795 12.603429 6.928564 7.922106 46 H 4.892392 7.452215 10.082023 3.978176 6.234239 47 H 6.760356 10.823897 14.448640 8.405946 9.670268 48 H 7.097906 9.901181 12.328108 6.218808 8.363334 6 7 8 9 10 6 N 0.000000 7 N 5.203956 0.000000 8 N 7.028508 2.251491 0.000000 9 N 7.589587 10.927073 13.014414 0.000000 10 C 3.206156 2.955339 4.401934 10.344161 0.000000 11 C 2.479791 4.452507 5.824839 10.010166 1.553489 12 C 3.578280 2.420356 3.594053 10.432306 1.543457 13 C 4.636129 3.281046 4.147206 11.760336 1.526419 14 C 2.980710 5.377088 6.881296 10.012103 2.539390 15 C 1.295247 4.924602 6.456274 8.845377 2.526141 16 C 5.505319 4.074052 4.245516 12.877039 2.557949 17 C 5.434140 3.598496 4.517686 12.113580 2.540576 18 C 1.375802 6.064806 7.816796 6.845029 4.389795 19 C 6.826849 4.960210 4.705552 14.159882 3.846171 20 C 6.768931 4.565595 4.953586 13.457486 3.829727 21 C 6.083348 2.197314 1.321087 12.483885 3.520764 22 C 2.309349 6.452569 7.902796 7.752271 4.739253 23 C 7.345167 5.140503 5.021259 14.397341 4.310281 24 C 2.448499 6.838585 8.750991 5.378753 5.505865 25 C 6.509555 1.320303 1.352110 12.077412 4.057654 26 C 3.734543 7.966526 9.785636 4.820136 6.773417 27 C 2.820550 6.749195 8.844273 4.820511 5.594599 28 C 4.865297 8.865942 10.773572 3.501916 7.877823 29 C 4.202004 7.785738 9.923045 3.501749 6.886179 30 C 5.056048 8.788494 10.840445 2.586257 7.930808 31 C 6.448516 9.941918 12.019475 1.159565 9.250589 32 H 3.318610 4.916901 5.905593 10.905048 2.132824 33 H 3.018003 2.715248 4.196057 9.464829 2.150606 34 H 3.977841 3.295395 3.911183 11.034094 2.194111 35 H 2.727894 5.317447 7.084586 9.207606 2.809715 36 H 4.013345 5.451993 6.765716 10.959742 2.750784 37 H 3.219169 6.383882 7.831068 10.051008 3.485418 38 H 3.790124 2.022813 4.123744 9.716774 1.926986 39 H 5.191699 3.547342 4.890986 11.394924 2.708208 40 H 7.568735 5.763577 5.187621 15.010925 4.704396 41 H 7.498580 5.172828 5.592585 13.845878 4.699421 42 H 6.386843 3.221634 2.148615 13.041068 3.915774 43 H 3.348707 7.281854 8.626948 7.722481 5.747009 44 H 7.239607 2.096557 2.144263 12.325271 4.891236 45 H 4.094911 8.304071 9.957307 5.620079 7.044855 46 H 2.438928 6.065658 8.218529 5.636988 4.838907 47 H 5.828512 9.780609 11.619424 3.483766 8.844217 48 H 4.828559 7.985381 10.187820 3.483556 7.229849 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876369 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838910 4.483977 17 C 3.538416 3.649100 1.392205 3.573096 4.871403 18 C 3.659983 4.400711 5.861059 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850102 5.816287 20 C 4.712472 4.803965 2.431742 4.633044 6.126275 21 C 4.793237 2.523257 3.432138 5.994420 5.376859 22 C 3.901948 4.473671 6.137168 4.769690 2.429281 23 C 5.049913 5.066338 2.783879 5.155923 6.497111 24 C 4.919833 5.544276 6.993923 5.289854 3.574054 25 C 5.581895 3.464024 3.998322 6.491615 6.157094 26 C 6.148101 6.641900 8.275839 6.581900 4.716049 27 C 5.193693 5.855539 7.017868 5.293054 4.109099 28 C 7.334745 7.787283 9.377828 7.640364 5.960096 29 C 6.552063 7.126054 8.283803 6.557411 5.490807 30 C 7.512328 8.003233 9.385714 7.633649 6.287952 31 C 8.884030 9.332752 10.683544 8.931518 7.696380 32 H 1.090418 2.802158 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015115 35 H 2.153199 4.161218 3.517206 1.086993 2.720285 36 H 2.163796 4.222177 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756159 3.736626 39 H 3.718252 3.897207 2.125164 3.560892 4.885711 40 H 5.153939 5.039863 3.415770 5.640877 6.466004 41 H 5.587628 5.716929 3.413997 5.323684 6.974751 42 H 4.944645 2.859099 3.758266 6.230446 5.516780 43 H 4.933407 5.329758 7.130528 5.814566 3.485204 44 H 6.436097 4.443669 4.779951 7.212143 7.011176 45 H 6.334657 6.773614 8.533641 6.910557 4.843373 46 H 4.539811 5.299996 6.186322 4.506434 3.702073 47 H 8.272117 8.666199 10.353239 8.623423 6.853540 48 H 7.012049 7.590608 8.540730 6.864699 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743590 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081328 2.420966 0.000000 21 C 3.410759 4.182213 6.836630 4.138274 4.804062 22 C 6.631721 7.218614 1.368576 7.985680 8.492370 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887989 7.715252 1.466499 9.231321 9.083547 25 C 4.525752 4.135582 7.347430 5.119586 4.766201 26 C 9.090090 9.062552 2.502870 10.451013 10.430051 27 C 8.091896 7.500340 2.474430 9.379248 8.864568 28 C 10.282358 10.051922 3.768526 11.633217 11.429336 29 C 9.407757 8.663036 3.750569 10.676555 10.014259 30 C 10.429471 9.877706 4.258803 11.740395 11.245487 31 C 11.772348 11.092339 5.685475 13.067222 12.447949 32 H 2.762485 3.830824 4.305384 3.980706 4.797047 33 H 4.117811 4.453457 3.631028 5.440121 5.704010 34 H 2.948164 4.200766 4.651188 4.234478 5.202719 35 H 4.557807 3.782432 4.045015 5.573040 4.940567 36 H 3.381297 2.936642 5.318385 4.156245 3.786664 37 H 4.560107 4.568725 4.300797 5.513609 5.517178 38 H 3.949308 2.842515 4.895524 4.994761 4.151076 39 H 3.343298 1.079623 6.517522 3.859900 2.142466 40 H 2.146509 3.859153 8.637945 1.078886 3.402920 41 H 3.828910 2.159413 8.837446 3.391502 1.079592 42 H 3.353263 4.695439 7.065883 4.017488 5.210516 43 H 7.544067 8.250247 2.210291 8.889709 9.512424 44 H 5.393288 4.648543 8.085357 5.858487 5.160746 45 H 9.206265 9.448606 2.733143 10.574177 10.794247 46 H 7.338362 6.552790 2.660254 8.577082 7.901346 47 H 11.206764 11.074433 4.640916 12.568369 12.452178 48 H 9.750370 8.750813 4.615148 10.960742 10.063774 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761440 8.801033 0.000000 24 C 7.896408 2.531834 9.738138 0.000000 25 C 2.087146 7.657193 5.202294 8.122610 0.000000 26 C 8.912025 3.017878 11.033326 1.399100 9.211188 27 C 8.141546 3.764936 9.692207 1.398722 8.032009 28 C 9.995362 4.397607 12.129749 2.417551 10.092086 29 C 9.312541 4.943826 10.918393 2.418300 9.024119 30 C 10.181133 5.202204 12.082121 2.792497 10.010500 31 C 11.436407 6.605427 13.347039 4.219189 11.123823 32 H 4.767352 4.221318 4.829448 5.677519 5.908325 33 H 3.238322 3.780975 6.088320 4.662061 3.880037 34 H 2.642337 4.406316 5.187477 5.937524 4.126717 35 H 6.316092 4.846449 5.701645 4.826104 6.494155 36 H 5.972464 5.788611 4.296704 6.344173 6.424792 37 H 6.863821 4.692748 5.909591 5.329498 7.510076 38 H 3.744419 5.590425 5.040342 5.599569 3.221467 39 H 4.668060 7.182958 3.362987 7.318949 4.213303 40 H 4.589981 8.502919 2.156410 9.959658 5.817700 41 H 5.635147 9.353994 2.137023 9.740797 5.274013 42 H 1.077115 6.822367 4.895891 8.238490 3.143558 43 H 7.510346 1.076282 9.768392 2.937898 8.441037 44 H 3.128021 8.504408 5.727345 8.732620 1.077061 45 H 9.000498 2.719315 11.276706 2.156614 9.517886 46 H 7.565278 4.027257 8.792154 2.139464 7.353795 47 H 10.826310 5.055483 13.115512 3.397027 10.980755 48 H 9.686357 5.882193 11.069619 3.398077 9.185581 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060076 7.492660 8.367447 33 H 5.702865 5.016090 6.812665 6.247294 7.051871 34 H 6.926180 6.456204 8.163858 7.768205 8.539984 35 H 6.178248 4.575589 7.103735 5.757277 6.927358 36 H 7.654006 6.268847 8.694873 7.498354 8.630577 37 H 6.517131 5.458893 7.590500 6.699519 7.673556 38 H 6.893217 5.304911 7.759294 6.383276 7.540522 39 H 8.694847 6.926453 9.576415 7.997125 9.269973 40 H 11.122605 10.213024 12.353196 11.537626 12.547794 41 H 11.112821 9.388777 12.037319 10.458746 11.743657 42 H 9.189141 8.637638 10.351355 9.863716 10.662777 43 H 2.908286 4.307749 4.241275 5.305490 5.281415 44 H 9.824002 8.502575 10.603570 9.387017 10.406306 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370136 3.318768 0.000000 34 H 9.909975 2.561312 1.772637 0.000000 35 H 8.162806 3.051400 4.246005 4.686546 0.000000 36 H 9.899761 2.502486 4.719847 4.512909 1.770738 37 H 8.970882 2.478188 4.894800 4.821659 1.768292 38 H 8.713380 4.021779 2.544920 3.482242 3.454396 39 H 10.416476 4.278497 4.487971 4.651809 3.448748 40 H 13.901060 4.516152 6.118426 4.701618 6.456067 41 H 12.881631 5.766059 6.551629 6.204165 5.486916 42 H 11.964029 4.685924 3.630337 2.540555 6.708128 43 H 6.614329 5.154681 4.596263 5.166209 5.904581 44 H 11.432375 6.842597 4.767221 5.174695 7.102935 45 H 4.570285 6.834527 5.858954 6.894083 6.664585 46 H 4.584599 5.546139 4.578427 5.999214 3.685709 47 H 2.667719 8.937573 7.673754 8.976722 8.131247 48 H 2.667347 8.015246 6.766853 8.330724 5.952902 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935350 4.792708 0.000000 39 H 3.061704 4.609046 2.381089 0.000000 40 H 4.977733 6.181756 5.966492 4.938706 0.000000 41 H 4.436612 6.201639 4.705819 2.493313 4.286128 42 H 6.206948 6.988943 4.556933 5.337546 4.233845 43 H 6.830304 5.665772 6.565511 8.234417 9.341147 44 H 7.102114 8.264600 3.738350 4.569098 6.585329 45 H 7.989553 6.769669 7.381946 9.192498 11.158725 46 H 5.410861 4.803140 4.449782 5.924785 9.460707 47 H 9.690138 8.521500 8.766985 10.624905 13.251722 48 H 7.718256 7.075704 6.508783 7.981356 11.877504 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392872 7.468864 0.000000 44 H 5.468295 4.156283 9.291931 0.000000 45 H 11.550385 9.158338 2.244350 10.207809 0.000000 46 H 8.378455 8.120559 4.776502 7.796997 4.282069 47 H 13.082083 11.137478 4.688855 11.499823 2.448299 48 H 10.402253 10.322555 6.323705 9.440468 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063473531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665311513 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 3.67D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2430 945. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000642 -0.000003261 -0.000002047 2 9 0.000000424 -0.000003376 -0.000000697 3 9 0.000000112 0.000000007 -0.000000529 4 8 -0.000000236 0.000001397 0.000000660 5 7 -0.000000287 -0.000001770 0.000002748 6 7 0.000000268 0.000000089 -0.000001392 7 7 -0.000001165 -0.000000260 0.000003890 8 7 -0.000001119 -0.000002226 0.000004708 9 7 -0.000000312 0.000004844 0.000000329 10 6 -0.000000008 -0.000000288 0.000000003 11 6 0.000000492 -0.000000579 -0.000001827 12 6 -0.000000107 -0.000001851 0.000001364 13 6 0.000000098 -0.000000186 -0.000000193 14 6 0.000000598 0.000001011 -0.000003089 15 6 0.000000399 -0.000001078 -0.000001726 16 6 0.000000280 -0.000001683 -0.000000653 17 6 -0.000000170 0.000001386 0.000000160 18 6 0.000000425 -0.000000691 -0.000001277 19 6 0.000000137 -0.000001727 -0.000000727 20 6 -0.000000076 0.000001500 0.000000070 21 6 -0.000000593 -0.000002783 0.000003845 22 6 0.000000522 -0.000002400 -0.000001713 23 6 0.000000145 -0.000000044 -0.000000435 24 6 0.000000100 0.000000481 -0.000000926 25 6 -0.000000806 -0.000000387 0.000005455 26 6 0.000000345 -0.000000219 -0.000001083 27 6 -0.000000053 0.000002400 -0.000000597 28 6 0.000000102 0.000000956 -0.000000918 29 6 0.000000042 0.000003481 -0.000000150 30 6 0.000000038 0.000002764 -0.000000239 31 6 -0.000000678 0.000003782 0.000000255 32 1 0.000000633 -0.000001806 -0.000002370 33 1 -0.000000262 -0.000001622 0.000001665 34 1 0.000000023 -0.000003178 0.000000807 35 1 0.000000411 0.000002198 -0.000002590 36 1 0.000000597 0.000001329 -0.000003187 37 1 0.000000917 0.000000715 -0.000004426 38 1 -0.000000510 0.000001428 0.000001899 39 1 -0.000000286 0.000002603 0.000000487 40 1 0.000000421 -0.000002926 -0.000000994 41 1 -0.000000238 0.000002762 0.000000256 42 1 -0.000000439 -0.000004267 0.000003169 43 1 0.000000588 -0.000003392 -0.000001686 44 1 -0.000001389 0.000000411 0.000006232 45 1 0.000000383 -0.000001635 -0.000001321 46 1 -0.000000105 0.000002875 -0.000000565 47 1 0.000000071 0.000000336 -0.000000733 48 1 -0.000000376 0.000004877 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000050 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -2.91D-11 DEPred=-1.84D-11 R= 1.58D+00 Trust test= 1.58D+00 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.63548060D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027968D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.88953 -0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13146 0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23647 -0.00000 0.00000 0.00000 0.00000 -2.23647 D15 -0.16932 -0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13199 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00001 -0.00001 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00811 0.00000 0.00000 0.00001 0.00001 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00001 -0.00001 -0.92528 D31 1.22951 -0.00000 0.00000 -0.00001 -0.00001 1.22950 D32 -3.00427 -0.00000 0.00000 -0.00001 -0.00001 -3.00428 D33 -2.98642 -0.00000 0.00000 -0.00001 -0.00001 -2.98643 D34 -0.83164 -0.00000 0.00000 -0.00001 -0.00001 -0.83165 D35 1.21776 -0.00000 0.00000 -0.00001 -0.00001 1.21775 D36 1.16959 -0.00000 0.00000 -0.00001 -0.00001 1.16958 D37 -2.95881 -0.00000 0.00000 -0.00001 -0.00001 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00001 -0.00001 -0.90942 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00001 -0.00001 1.12644 D55 -0.97295 0.00000 0.00000 -0.00001 -0.00001 -0.97296 D56 -3.06701 0.00000 0.00000 -0.00001 -0.00001 -3.06702 D57 -1.04232 -0.00000 0.00000 -0.00001 -0.00001 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00001 -0.00001 3.14146 D59 1.04740 -0.00000 0.00000 -0.00001 -0.00001 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00001 -0.00001 -3.11335 D61 1.07045 -0.00000 0.00000 -0.00001 -0.00001 1.07044 D62 -1.02361 -0.00000 0.00000 -0.00001 -0.00001 -1.02362 D63 1.84482 0.00000 0.00000 -0.00000 -0.00000 1.84482 D64 -1.29074 0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87270 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96124 -0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13944 0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07007 0.00000 0.00000 0.00008 0.00008 -3.07000 D90 0.07122 0.00000 0.00000 0.00008 0.00008 0.07130 D91 0.07351 0.00000 0.00000 0.00008 0.00008 0.07359 D92 -3.06838 0.00000 0.00000 0.00008 0.00008 -3.06830 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.236937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746713 -1.564402 2.599794 2 9 0 -3.557552 -0.955202 1.729965 3 9 0 -6.923242 -0.957198 -1.512670 4 8 0 -0.782790 0.323021 -1.210271 5 7 0 -2.190489 1.985945 0.815541 6 7 0 1.565191 -1.041339 0.233717 7 7 0 -1.982644 2.729253 -0.292316 8 7 0 -3.806314 3.454632 0.810982 9 7 0 8.667001 0.761017 -1.745577 10 6 0 -1.503977 -0.181566 -0.113320 11 6 0 -0.863017 -1.542976 0.272767 12 6 0 -1.380930 0.814011 1.059687 13 6 0 -2.968595 -0.394085 -0.487066 14 6 0 -0.774499 -2.470712 -0.935619 15 6 0 0.493439 -1.360953 0.887060 16 6 0 -3.929608 -0.773111 0.443001 17 6 0 -3.407197 -0.213345 -1.795957 18 6 0 2.658353 -0.932573 1.061966 19 6 0 -5.260546 -0.969048 0.133858 20 6 0 -4.733936 -0.399455 -2.159463 21 6 0 -3.286298 2.421624 1.449534 22 6 0 2.399027 -1.179736 2.382822 23 6 0 -5.637135 -0.774513 -1.182875 24 6 0 3.955754 -0.572923 0.480570 25 6 0 -2.976690 3.597028 -0.247154 26 6 0 5.120976 -0.528756 1.253739 27 6 0 4.036973 -0.265409 -0.881510 28 6 0 6.333036 -0.185346 0.687613 29 6 0 5.244335 0.078623 -1.459332 30 6 0 6.401074 0.120835 -0.675782 31 6 0 7.651086 0.474178 -1.265753 32 1 0 -1.516349 -1.984663 1.025814 33 1 0 -0.338601 1.115794 1.145197 34 1 0 -1.705218 0.377045 1.998925 35 1 0 -0.101486 -2.047683 -1.677005 36 1 0 -1.756167 -2.607091 -1.386135 37 1 0 -0.393823 -3.444382 -0.632675 38 1 0 -1.026777 1.259144 -1.300716 39 1 0 -2.679439 0.074525 -2.539653 40 1 0 -5.971761 -1.258728 0.891653 41 1 0 -5.066900 -0.258371 -3.176689 42 1 0 -3.653744 1.967980 2.354723 43 1 0 3.073739 -1.158451 3.221090 44 1 0 -3.098689 4.356359 -1.001204 45 1 0 5.086060 -0.768918 2.306762 46 1 0 3.137212 -0.299647 -1.477137 47 1 0 7.227862 -0.154891 1.291957 48 1 0 5.298180 0.315276 -2.512075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433332 0.000000 3 F 8.724062 4.673601 0.000000 4 O 4.518665 4.240064 6.279773 0.000000 5 N 4.941222 3.369774 6.040000 2.975037 0.000000 6 N 2.557699 5.337479 8.666628 3.075645 4.858817 7 N 5.852279 4.488337 6.284003 2.841170 1.350205 8 N 7.008610 4.511436 5.880378 4.799390 2.183564 9 N 9.328493 12.824372 15.686369 9.475070 11.222516 10 C 3.786665 2.865900 5.650505 1.406421 2.456051 11 C 2.829619 3.119203 6.344860 2.384906 3.809208 12 C 3.543394 2.883934 6.361715 2.398238 1.445138 13 C 4.970097 2.361557 4.124099 2.411432 2.822548 14 C 3.954065 4.140953 6.358518 2.807213 4.993334 15 C 1.743272 4.157602 7.805695 2.977134 4.290723 16 C 5.210171 1.351983 3.580556 3.719849 3.282637 17 C 6.197012 3.606257 3.605016 2.741939 3.624524 18 C 2.533473 6.251737 9.921507 4.310573 5.664781 19 C 6.520924 2.334081 2.340032 4.850404 4.315313 20 C 7.351540 4.101266 2.349995 4.127286 4.583656 21 C 5.785904 3.399291 5.780869 4.212629 1.338865 22 C 1.710317 5.996455 10.105893 5.029170 5.791508 23 C 7.462307 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626067 11.066762 5.110329 6.666057 25 C 6.972030 4.996919 6.157741 4.057082 2.083992 26 C 4.692398 8.702040 12.365264 6.453783 7.744240 27 C 4.963130 8.060548 11.000147 4.866667 6.835924 28 C 6.063434 9.975114 13.459788 7.382098 8.796667 29 C 6.277311 9.418791 12.211703 6.037218 8.005594 30 C 6.748423 10.301442 13.394025 7.206557 8.917266 31 C 8.171207 11.689783 14.646530 8.435413 10.172209 32 H 2.788456 2.392097 6.060864 3.295996 4.032916 33 H 3.236852 3.872031 7.397232 2.524682 2.072516 34 H 3.184687 2.297469 6.429562 3.339570 2.055345 35 H 4.386800 4.974470 6.910319 2.510429 5.181396 36 H 4.820709 3.960278 5.425571 3.092563 5.111946 37 H 3.909476 4.667683 7.042285 3.831219 5.900321 38 H 5.131438 4.526939 6.302808 0.971615 2.522104 39 H 6.390502 4.478958 4.486537 2.329439 3.892291 40 H 6.938954 2.573577 2.603267 5.817683 4.983143 41 H 8.298890 5.180633 2.589078 4.749570 5.408197 42 H 5.648169 2.990748 5.848334 4.863892 2.123798 43 H 2.442510 6.799911 11.062939 6.058427 6.586804 44 H 7.925258 5.990203 6.566787 4.655632 3.121579 45 H 4.421379 8.664839 12.603446 6.928582 7.922196 46 H 4.892388 7.452190 10.081983 3.978109 6.234156 47 H 6.760359 10.823933 14.448646 8.405956 9.670341 48 H 7.097904 9.901162 12.328064 6.218758 8.363273 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028517 2.251491 0.000000 9 N 7.589585 10.927070 13.014420 0.000000 10 C 3.206156 2.955340 4.401935 10.344154 0.000000 11 C 2.479790 4.452508 5.824840 10.010161 1.553489 12 C 3.578292 2.420356 3.594054 10.432316 1.543457 13 C 4.636127 3.281047 4.147207 11.760323 1.526419 14 C 2.980705 5.377090 6.881295 10.012094 2.539390 15 C 1.295247 4.924602 6.456278 8.845375 2.526140 16 C 5.505322 4.074054 4.245518 12.877033 2.557949 17 C 5.434132 3.598496 4.517686 12.113553 2.540576 18 C 1.375802 6.064809 7.816807 6.845027 4.389795 19 C 6.826850 4.960212 4.705554 14.159872 3.846171 20 C 6.768923 4.565595 4.953586 13.457455 3.829727 21 C 6.083360 2.197314 1.321087 12.483898 3.520764 22 C 2.309349 6.452566 7.902804 7.752271 4.739252 23 C 7.345163 5.140504 5.021260 14.397319 4.310281 24 C 2.448498 6.838589 8.751004 5.378752 5.505864 25 C 6.509560 1.320303 1.352110 12.077407 4.057656 26 C 3.734540 7.966575 9.785699 4.820135 6.773433 27 C 2.820550 6.749144 8.844229 4.820511 5.594575 28 C 4.865294 8.865984 10.773628 3.501915 7.877835 29 C 4.202003 7.785692 9.923004 3.501748 6.886158 30 C 5.056046 8.788493 10.840453 2.586256 7.930803 31 C 6.448513 9.941917 12.019482 1.159565 9.250583 32 H 3.318610 4.916900 5.905593 10.905044 2.132824 33 H 3.018020 2.715248 4.196057 9.464846 2.150607 34 H 3.977858 3.295395 3.911183 11.034113 2.194111 35 H 2.727892 5.317446 7.084582 9.207598 2.809712 36 H 4.013342 5.452000 6.765716 10.959735 2.750787 37 H 3.219159 6.383884 7.831069 10.050993 3.485418 38 H 3.790119 2.022813 4.123743 9.716757 1.926986 39 H 5.191687 3.547341 4.890985 11.394890 2.708207 40 H 7.568738 5.763578 5.187624 15.010920 4.704396 41 H 7.498569 5.172828 5.592584 13.845840 4.699420 42 H 6.386858 3.221634 2.148615 13.041088 3.915774 43 H 3.348707 7.281846 8.626951 7.722482 5.747006 44 H 7.239610 2.096557 2.144263 12.325260 4.891238 45 H 4.094905 8.304155 9.957412 5.620079 7.044883 46 H 2.438930 6.065556 8.218434 5.636988 4.838862 47 H 5.828508 9.780677 11.619511 3.483766 8.844237 48 H 4.828559 7.985300 10.187741 3.483555 7.229815 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054118 0.000000 15 C 1.500153 2.876374 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838901 4.483982 17 C 3.538416 3.649099 1.392205 3.573092 4.871401 18 C 3.659982 4.400723 5.861059 4.259189 2.213810 19 C 4.436998 4.368968 2.443189 4.850092 5.816291 20 C 4.712472 4.803964 2.431742 4.633038 6.126274 21 C 4.793237 2.523258 3.432138 5.994418 5.376865 22 C 3.901949 4.473677 6.137171 4.769690 2.429282 23 C 5.049914 5.066338 2.783879 5.155914 6.497113 24 C 4.919831 5.544290 6.993919 5.289848 3.574053 25 C 5.581897 3.464025 3.998326 6.491618 6.157095 26 C 6.148098 6.641946 8.275849 6.581877 4.716047 27 C 5.193691 5.855515 7.017843 5.293066 4.109098 28 C 7.334741 7.787324 9.377834 7.640342 5.960094 29 C 6.552060 7.126036 8.283777 6.557419 5.490806 30 C 7.512324 8.003244 9.385704 7.633641 6.287950 31 C 8.884025 9.332763 10.683532 8.931509 7.696377 32 H 1.090418 2.802153 2.632064 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169272 2.625491 34 H 2.715770 1.085482 2.893253 4.193747 3.015124 35 H 2.153199 4.161219 3.517194 1.086993 2.720287 36 H 2.163796 4.222178 2.678750 1.088685 3.432346 37 H 2.157618 4.687471 3.994366 1.088450 2.727179 38 H 3.217847 2.427976 2.676910 3.756164 3.736620 39 H 3.718253 3.897206 2.125164 3.560892 4.885705 40 H 5.153939 5.039863 3.415770 5.640866 6.466010 41 H 5.587629 5.716928 3.413997 5.323679 6.974749 42 H 4.944645 2.859099 3.758264 6.230441 5.516789 43 H 4.933408 5.329760 7.130531 5.814568 3.485205 44 H 6.436100 4.443670 4.779956 7.212147 7.011176 45 H 6.334652 6.773686 8.533665 6.910521 4.843370 46 H 4.539809 5.299935 6.186278 4.506468 3.702072 47 H 8.272113 8.666257 10.353254 8.623393 6.853538 48 H 7.012046 7.590568 8.540692 6.864720 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618895 6.743583 0.000000 19 C 1.380347 2.780320 7.973185 0.000000 20 C 2.749433 1.388168 8.081321 2.420966 0.000000 21 C 3.410760 4.182211 6.836645 4.138275 4.804061 22 C 6.631732 7.218611 1.368576 7.985693 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887993 7.715240 1.466499 9.231322 9.083534 25 C 4.525757 4.135586 7.347435 5.119592 4.766206 26 C 9.090109 9.062553 2.502870 10.451028 10.430050 27 C 8.091879 7.500306 2.474429 9.379229 8.864535 28 C 10.282371 10.051917 3.768525 11.633227 11.429328 29 C 9.407739 8.663000 3.750569 10.676535 10.014222 30 C 10.429468 9.877684 4.258802 11.740389 11.245463 31 C 11.772343 11.092314 5.685474 13.067213 12.447921 32 H 2.762490 3.830831 4.305385 3.980712 4.797055 33 H 4.117811 4.453457 3.631042 5.440121 5.704009 34 H 2.948163 4.200765 4.651209 4.234477 5.202718 35 H 4.557793 3.782416 4.045014 5.573022 4.940548 36 H 3.381283 2.936644 5.318382 4.156229 3.786661 37 H 4.560104 4.568725 4.300787 5.513605 5.517177 38 H 3.949308 2.842514 4.895516 4.994762 4.151075 39 H 3.343298 1.079623 6.517509 3.859900 2.142466 40 H 2.146509 3.859153 8.637954 1.078886 3.402921 41 H 3.828910 2.159413 8.837437 3.391502 1.079592 42 H 3.353261 4.695435 7.065904 4.017486 5.210512 43 H 7.544080 8.250244 2.210291 8.889723 9.512424 44 H 5.393293 4.648548 8.085358 5.858494 5.160752 45 H 9.206297 9.448618 2.733142 10.574206 10.794257 46 H 7.338328 6.552739 2.660253 8.577048 7.901298 47 H 11.206787 11.074435 4.640916 12.568388 12.452178 48 H 9.750341 8.750763 4.615147 10.960709 10.063724 21 22 23 24 25 21 C 0.000000 22 C 6.794391 0.000000 23 C 4.761440 8.801040 0.000000 24 C 7.896424 2.531834 9.738132 0.000000 25 C 2.087146 7.657192 5.202299 8.122614 0.000000 26 C 8.912089 3.017882 11.033332 1.399100 9.211241 27 C 8.141511 3.764933 9.692181 1.398722 8.031955 28 C 9.995419 4.397610 12.129749 2.417550 10.092132 29 C 9.312511 4.943824 10.918363 2.418300 9.024068 30 C 10.181148 5.202204 12.082104 2.792497 10.010499 31 C 11.436420 6.605426 13.347019 4.219188 11.123820 32 H 4.767350 4.221321 4.829456 5.677519 5.908327 33 H 3.238322 3.780977 6.088320 4.662079 3.880036 34 H 2.642337 4.406334 5.187476 5.937546 4.126718 35 H 6.316088 4.846451 5.701625 4.826100 6.494154 36 H 5.972461 5.788611 4.296693 6.344168 6.424800 37 H 6.863821 4.692745 5.909589 5.329486 7.510079 38 H 3.744418 5.590413 5.040342 5.599559 3.221468 39 H 4.668058 7.182948 3.362987 7.318929 4.213305 40 H 4.589982 8.502936 2.156410 9.959663 5.817706 41 H 5.635145 9.353991 2.137022 9.740780 5.274017 42 H 1.077115 6.822386 4.895887 8.238513 3.143559 43 H 7.510354 1.076282 9.768400 2.937898 8.441030 44 H 3.128021 8.504403 5.727352 8.732620 1.077061 45 H 9.000599 2.719321 11.276724 2.156613 9.517979 46 H 7.565197 4.027252 8.792113 2.139464 7.353689 47 H 10.826395 5.055487 13.115520 3.397027 10.980831 48 H 9.686295 5.882190 11.069577 3.398077 9.185491 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399007 1.397775 0.000000 31 C 3.708797 3.708969 2.447011 2.446710 1.426691 32 H 6.798948 6.118260 8.060072 7.492660 8.367445 33 H 5.702921 5.016065 6.812715 6.247277 7.051888 34 H 6.926233 6.456192 8.163905 7.768197 8.540004 35 H 6.178228 4.575604 7.103716 5.757288 6.927351 36 H 7.653986 6.268859 8.694853 7.498363 8.630571 37 H 6.517088 5.458914 7.590461 6.699534 7.673542 38 H 6.893235 5.304862 7.759307 6.383231 7.540508 39 H 8.694840 6.926412 9.576402 7.997081 9.269944 40 H 11.122625 10.213009 12.353211 11.537611 12.547792 41 H 11.112813 9.388738 12.037305 10.458703 11.743626 42 H 9.189209 8.637613 10.351417 9.863696 10.662798 43 H 2.908293 4.307745 4.241280 5.305487 5.281415 44 H 9.824053 8.502514 10.603614 9.386957 10.406299 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080219 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764172 0.000000 33 H 8.370152 3.318762 0.000000 34 H 9.909994 2.561305 1.772638 0.000000 35 H 8.162799 3.051400 4.246013 4.686547 0.000000 36 H 9.899754 2.502484 4.719852 4.512903 1.770738 37 H 8.970868 2.478191 4.894802 4.821658 1.768292 38 H 8.713364 4.021779 2.544921 3.482242 3.454397 39 H 10.416443 4.278504 4.487971 4.651808 3.448734 40 H 13.901055 4.516158 6.118426 4.701616 6.456050 41 H 12.881595 5.766068 6.551629 6.204163 5.486896 42 H 11.964049 4.685920 3.630337 2.540555 6.708123 43 H 6.614329 5.154685 4.596258 5.166224 5.904585 44 H 11.432366 6.842600 4.767220 5.174695 7.102935 45 H 4.570285 6.834521 5.859038 6.894161 6.664553 46 H 4.584599 5.546141 4.578361 5.999171 3.685749 47 H 2.667719 8.937569 7.673822 8.976786 8.131220 48 H 2.667346 8.015247 6.766814 8.330698 5.952924 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935363 4.792710 0.000000 39 H 3.061716 4.609047 2.381088 0.000000 40 H 4.977714 6.181752 5.966492 4.938706 0.000000 41 H 4.436613 6.201639 4.705818 2.493313 4.286128 42 H 6.206939 6.988941 4.556933 5.337543 4.233843 43 H 6.830305 5.665772 6.565495 8.234407 9.341168 44 H 7.102125 8.264604 3.738351 4.569103 6.585336 45 H 7.989520 6.769602 7.381986 9.192503 11.158757 46 H 5.410891 4.803196 4.449692 5.924726 9.460677 47 H 9.690110 8.521446 8.767013 10.624899 13.251746 48 H 7.718276 7.075738 6.508714 7.981298 11.877476 41 42 43 44 45 41 H 0.000000 42 H 6.127819 0.000000 43 H 10.392870 7.468882 0.000000 44 H 5.468301 4.156283 9.291920 0.000000 45 H 11.550390 9.158444 2.244364 10.207901 0.000000 46 H 8.378404 8.120491 4.776496 7.796882 4.282069 47 H 13.082075 11.137567 4.688862 11.499897 2.448300 48 H 10.402196 10.322505 6.323701 9.440366 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620330 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064519459 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666357402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000002 -0.000003 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3159. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3405 3115. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3159. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2883 1146. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000674 -0.000003320 -0.000002015 2 9 0.000000346 -0.000003266 -0.000001081 3 9 0.000000131 0.000000009 -0.000000510 4 8 -0.000000201 0.000001334 0.000000629 5 7 -0.000000950 -0.000001687 0.000003296 6 7 0.000000373 0.000000154 -0.000001457 7 7 -0.000000310 -0.000000119 0.000004014 8 7 -0.000000699 -0.000002251 0.000005609 9 7 -0.000000472 0.000004806 0.000000402 10 6 0.000000111 -0.000000308 -0.000000034 11 6 0.000000345 -0.000000617 -0.000001893 12 6 -0.000000267 -0.000001739 0.000001319 13 6 -0.000000085 -0.000000252 0.000000020 14 6 0.000000626 0.000000967 -0.000003104 15 6 0.000000547 -0.000000992 -0.000001653 16 6 0.000000109 -0.000001843 -0.000000320 17 6 -0.000000048 0.000001418 0.000000133 18 6 0.000000132 -0.000000641 -0.000001519 19 6 0.000000574 -0.000001661 -0.000000575 20 6 -0.000000189 0.000001501 -0.000000064 21 6 -0.000000588 -0.000002973 0.000003474 22 6 0.000000511 -0.000002526 -0.000001492 23 6 -0.000000038 -0.000000075 -0.000000397 24 6 0.000000326 0.000000558 -0.000001073 25 6 -0.000001562 -0.000000660 0.000004816 26 6 0.000000109 -0.000000243 -0.000000913 27 6 0.000000026 0.000002328 -0.000000623 28 6 0.000000065 0.000000870 -0.000000378 29 6 -0.000000476 0.000003389 -0.000000313 30 6 -0.000000267 0.000002745 -0.000000439 31 6 0.000000090 0.000004000 -0.000000070 32 1 0.000000625 -0.000001786 -0.000002383 33 1 -0.000000233 -0.000001628 0.000001640 34 1 0.000000055 -0.000003155 0.000000747 35 1 0.000000424 0.000002205 -0.000002586 36 1 0.000000616 0.000001344 -0.000003172 37 1 0.000000899 0.000000743 -0.000004418 38 1 -0.000000523 0.000001418 0.000001911 39 1 -0.000000258 0.000002608 0.000000435 40 1 0.000000398 -0.000002912 -0.000001052 41 1 -0.000000231 0.000002767 0.000000206 42 1 -0.000000275 -0.000004087 0.000002880 43 1 0.000000606 -0.000003409 -0.000001672 44 1 -0.000001349 0.000000471 0.000006162 45 1 0.000000424 -0.000001576 -0.000001394 46 1 -0.000000023 0.000002841 -0.000000512 47 1 0.000000219 0.000000398 -0.000000674 48 1 -0.000000317 0.000004850 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006162 RMS 0.000001827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000343 RMS 0.000000077 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 3.77D-11 DEPred=-2.24D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-7.24701229D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46666 0.53334 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 -0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 -0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 -0.00000 0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95337 -0.00000 -0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 0.00000 -0.00000 0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 0.00000 1.94820 A17 1.85397 -0.00000 -0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 -0.00000 0.00000 -0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 0.00000 -0.00000 2.11709 A38 2.17922 0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 -0.00000 0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 0.00000 3.13792 D5 -2.88953 0.00000 -0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 -0.00000 -0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 -0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 -0.00000 0.00000 0.00000 0.00000 3.13146 D13 1.97096 0.00000 -0.00000 0.00000 0.00000 1.97096 D14 -2.23647 0.00000 -0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 -0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 -0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D21 3.13134 -0.00000 -0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 0.00000 0.00065 D23 -3.13918 0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 -0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92528 0.00000 0.00001 -0.00000 0.00000 -0.92527 D31 1.22950 0.00000 0.00001 -0.00000 0.00001 1.22951 D32 -3.00428 -0.00000 0.00001 -0.00000 0.00000 -3.00427 D33 -2.98643 0.00000 0.00001 -0.00000 0.00000 -2.98643 D34 -0.83165 0.00000 0.00001 -0.00000 0.00001 -0.83165 D35 1.21775 0.00000 0.00001 -0.00000 0.00001 1.21776 D36 1.16958 0.00000 0.00001 -0.00000 0.00001 1.16959 D37 -2.95882 0.00000 0.00001 -0.00000 0.00001 -2.95882 D38 -0.90942 0.00000 0.00001 -0.00000 0.00001 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04001 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 -0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12644 D55 -0.97296 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06702 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04233 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11335 D61 1.07044 0.00000 0.00000 0.00000 0.00000 1.07044 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84482 -0.00000 0.00000 -0.00000 0.00000 1.84482 D64 -1.29075 -0.00000 0.00000 -0.00000 0.00000 -1.29074 D65 -2.27493 -0.00000 0.00000 -0.00000 0.00000 -2.27493 D66 0.87269 0.00000 0.00000 -0.00000 0.00000 0.87270 D67 -0.18639 -0.00000 0.00000 -0.00000 0.00000 -0.18639 D68 2.96123 0.00000 0.00000 -0.00000 0.00000 2.96124 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 0.00000 -0.00000 0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 0.00000 -0.00000 0.00756 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 -0.00000 -0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 0.00000 -0.00563 D85 0.00361 0.00000 -0.00000 0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.07000 -0.00000 -0.00004 0.00000 -0.00004 -3.07004 D90 0.07130 -0.00000 -0.00004 -0.00000 -0.00004 0.07126 D91 0.07359 -0.00000 -0.00004 0.00000 -0.00004 0.07355 D92 -3.06830 -0.00000 -0.00004 -0.00000 -0.00004 -3.06834 D93 -3.14132 0.00000 -0.00000 0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 -0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 0.00000 -0.00000 -0.00200 D100 3.14057 0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.261262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564418 2.599781 2 9 0 -3.557546 -0.955204 1.729965 3 9 0 -6.923249 -0.957189 -1.512654 4 8 0 -0.782795 0.323022 -1.210279 5 7 0 -2.190483 1.985942 0.815544 6 7 0 1.565190 -1.041340 0.233708 7 7 0 -1.982645 2.729253 -0.292312 8 7 0 -3.806306 3.454631 0.810998 9 7 0 8.667007 0.761020 -1.745562 10 6 0 -1.503978 -0.181567 -0.113327 11 6 0 -0.863017 -1.542978 0.272754 12 6 0 -1.380924 0.814007 1.059682 13 6 0 -2.968597 -0.394083 -0.487067 14 6 0 -0.774500 -2.470709 -0.935637 15 6 0 0.493438 -1.360959 0.887049 16 6 0 -3.929607 -0.773109 0.443004 17 6 0 -3.407205 -0.213340 -1.795956 18 6 0 2.658351 -0.932577 1.061960 19 6 0 -5.260547 -0.969044 0.133866 20 6 0 -4.733946 -0.399447 -2.159456 21 6 0 -3.286288 2.421621 1.449545 22 6 0 2.399023 -1.179749 2.382814 23 6 0 -5.637141 -0.774507 -1.182866 24 6 0 3.955754 -0.572923 0.480569 25 6 0 -2.976691 3.597027 -0.247144 26 6 0 5.120965 -0.528713 1.253751 27 6 0 4.036984 -0.265451 -0.881519 28 6 0 6.333026 -0.185302 0.687629 29 6 0 5.244348 0.078581 -1.459338 30 6 0 6.401077 0.120836 -0.675775 31 6 0 7.651091 0.474180 -1.265741 32 1 0 -1.516350 -1.984669 1.025799 33 1 0 -0.338594 1.115789 1.145188 34 1 0 -1.705208 0.377039 1.998921 35 1 0 -0.101483 -2.047678 -1.677019 36 1 0 -1.756167 -2.607083 -1.386155 37 1 0 -0.393828 -3.444382 -0.632696 38 1 0 -1.026782 1.259146 -1.300721 39 1 0 -2.679450 0.074531 -2.539655 40 1 0 -5.971759 -1.258725 0.891663 41 1 0 -5.066914 -0.258361 -3.176681 42 1 0 -3.653727 1.967977 2.354736 43 1 0 3.073734 -1.158471 3.221084 44 1 0 -3.098695 4.356359 -1.001193 45 1 0 5.086040 -0.768839 2.306782 46 1 0 3.137232 -0.299721 -1.477157 47 1 0 7.227845 -0.154813 1.291984 48 1 0 5.298203 0.315201 -2.512087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518670 4.240064 6.279773 0.000000 5 N 4.941222 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337474 8.666630 3.075649 4.858812 7 N 5.852281 4.488334 6.284001 2.841170 1.350205 8 N 7.008607 4.511433 5.880379 4.799392 2.183564 9 N 9.328493 12.824368 15.686383 9.475080 11.222513 10 C 3.786665 2.865900 5.650505 1.406421 2.456051 11 C 2.829619 3.119203 6.344859 2.384906 3.809208 12 C 3.543394 2.883933 6.361716 2.398238 1.445137 13 C 4.970093 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140958 6.358523 2.807211 4.993334 15 C 1.743272 4.157597 7.805694 2.977137 4.290722 16 C 5.210164 1.351983 3.580555 3.719849 3.282637 17 C 6.197010 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251729 9.921507 4.310578 5.664774 19 C 6.520916 2.334081 2.340032 4.850404 4.315312 20 C 7.351537 4.101266 2.349995 4.127287 4.583657 21 C 5.785899 3.399289 5.780871 4.212631 1.338865 22 C 1.710317 5.996445 10.105888 5.029176 5.791503 23 C 7.462301 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626060 11.066766 5.110335 6.666051 25 C 6.972031 4.996915 6.157737 4.057083 2.083992 26 C 4.692397 8.702024 12.365261 6.453780 7.744210 27 C 4.963132 8.060552 11.000162 4.866688 6.835945 28 C 6.063433 9.975101 13.459788 7.382097 8.796640 29 C 6.277312 9.418796 12.211720 6.037238 8.005613 30 C 6.748423 10.301437 13.394035 7.206565 8.917262 31 C 8.171207 11.689780 14.646542 8.435423 10.172205 32 H 2.788454 2.392097 6.060859 3.295995 4.032917 33 H 3.236857 3.872031 7.397232 2.524681 2.072516 34 H 3.184681 2.297469 6.429563 3.339570 2.055345 35 H 4.386797 4.974476 6.910331 2.510429 5.181398 36 H 4.820709 3.960287 5.425578 3.092556 5.111946 37 H 3.909475 4.667685 7.042287 3.831218 5.900321 38 H 5.131443 4.526938 6.302808 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329439 3.892293 40 H 6.938944 2.573578 2.603267 5.817683 4.983142 41 H 8.298888 5.180634 2.589078 4.749571 5.408199 42 H 5.648160 2.990749 5.848340 4.863894 2.123798 43 H 2.442509 6.799899 11.062933 6.058433 6.586801 44 H 7.925261 5.990198 6.566780 4.655632 3.121579 45 H 4.421378 8.664816 12.603436 6.928571 7.922147 46 H 4.892390 7.452204 10.082004 3.978146 6.234203 47 H 6.760357 10.823914 14.448643 8.405950 9.670302 48 H 7.097905 9.901173 12.328087 6.218786 8.363308 6 7 8 9 10 6 N 0.000000 7 N 5.203960 0.000000 8 N 7.028513 2.251491 0.000000 9 N 7.589586 10.927075 13.014419 0.000000 10 C 3.206156 2.955339 4.401935 10.344158 0.000000 11 C 2.479790 4.452507 5.824840 10.010164 1.553489 12 C 3.578286 2.420356 3.594054 10.432311 1.543457 13 C 4.636129 3.281045 4.147208 11.760330 1.526419 14 C 2.980707 5.377089 6.881297 10.012098 2.539390 15 C 1.295247 4.924602 6.456276 8.845376 2.526140 16 C 5.505321 4.074051 4.245517 12.877037 2.557949 17 C 5.434136 3.598495 4.517688 12.113568 2.540576 18 C 1.375802 6.064808 7.816801 6.845028 4.389795 19 C 6.826850 4.960209 4.705553 14.159878 3.846171 20 C 6.768928 4.565594 4.953588 13.457472 3.829727 21 C 6.083354 2.197314 1.321087 12.483892 3.520765 22 C 2.309349 6.452566 7.902797 7.752271 4.739252 23 C 7.345166 5.140502 5.021260 14.397330 4.310281 24 C 2.448499 6.838588 8.750997 5.378753 5.505864 25 C 6.509559 1.320303 1.352110 12.077413 4.057655 26 C 3.734542 7.966550 9.785665 4.820136 6.773424 27 C 2.820550 6.749174 8.844255 4.820511 5.594588 28 C 4.865296 8.865963 10.773598 3.501916 7.877828 29 C 4.202003 7.785720 9.923029 3.501748 6.886170 30 C 5.056047 8.788496 10.840450 2.586256 7.930806 31 C 6.448515 9.941921 12.019480 1.159565 9.250587 32 H 3.318610 4.916900 5.905593 10.905046 2.132824 33 H 3.018012 2.715248 4.196057 9.464838 2.150607 34 H 3.977849 3.295395 3.911182 11.034104 2.194111 35 H 2.727892 5.317447 7.084586 9.207601 2.809714 36 H 4.013343 5.451996 6.765718 10.959738 2.750785 37 H 3.219164 6.383883 7.831069 10.051001 3.485418 38 H 3.790122 2.022814 4.123745 9.716767 1.926986 39 H 5.191693 3.547342 4.890988 11.394908 2.708207 40 H 7.568736 5.763575 5.187622 15.010923 4.704396 41 H 7.498575 5.172827 5.592587 13.845860 4.699421 42 H 6.386850 3.221634 2.148615 13.041077 3.915775 43 H 3.348707 7.281849 8.626946 7.722482 5.747007 44 H 7.239610 2.096557 2.144263 12.325270 4.891237 45 H 4.094908 8.304110 9.957354 5.620079 7.044867 46 H 2.438929 6.065614 8.218488 5.636988 4.838887 47 H 5.828510 9.780641 11.619463 3.483766 8.844226 48 H 4.828559 7.985348 10.187787 3.483556 7.229834 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054121 0.000000 15 C 1.500153 2.876371 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838906 4.483979 17 C 3.538416 3.649099 1.392205 3.573094 4.871402 18 C 3.659982 4.400716 5.861058 4.259191 2.213810 19 C 4.436998 4.368968 2.443189 4.850098 5.816289 20 C 4.712472 4.803965 2.431742 4.633041 6.126274 21 C 4.793237 2.523257 3.432140 5.994420 5.376861 22 C 3.901949 4.473672 6.137169 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155919 6.497112 24 C 4.919832 5.544283 6.993921 5.289851 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641921 8.275843 6.581889 4.716048 27 C 5.193692 5.855529 7.017857 5.293059 4.109099 28 C 7.334743 7.787302 9.377830 7.640354 5.960095 29 C 6.552062 7.126047 8.283791 6.557414 5.490807 30 C 7.512326 8.003239 9.385709 7.633645 6.287951 31 C 8.884027 9.332758 10.683539 8.931513 7.696379 32 H 1.090418 2.802156 2.632062 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169270 2.625489 34 H 2.715770 1.085482 2.893254 4.193747 3.015119 35 H 2.153199 4.161219 3.517201 1.086993 2.720286 36 H 2.163796 4.222178 2.678752 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756161 3.736623 39 H 3.718252 3.897207 2.125164 3.560892 4.885708 40 H 5.153939 5.039863 3.415770 5.640872 6.466007 41 H 5.587628 5.716929 3.413998 5.323682 6.974750 42 H 4.944645 2.859099 3.758268 6.230445 5.516783 43 H 4.933408 5.329757 7.130529 5.814568 3.485205 44 H 6.436099 4.443669 4.779953 7.212145 7.011176 45 H 6.334655 6.773646 8.533652 6.910540 4.843371 46 H 4.539810 5.299969 6.186302 4.506449 3.702073 47 H 8.272115 8.666226 10.353246 8.623409 6.853539 48 H 7.012047 7.590591 8.540713 6.864708 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618892 6.743586 0.000000 19 C 1.380346 2.780320 7.973182 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410761 4.182214 6.836636 4.138275 4.804064 22 C 6.631726 7.218612 1.368576 7.985686 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887991 7.715246 1.466499 9.231322 9.083540 25 C 4.525753 4.135584 7.347433 5.119587 4.766203 26 C 9.090099 9.062552 2.502870 10.451020 10.430051 27 C 8.091889 7.500324 2.474429 9.379239 8.864553 28 C 10.282364 10.051920 3.768525 11.633221 11.429332 29 C 9.407749 8.663020 3.750569 10.676546 10.014242 30 C 10.429470 9.877695 4.258803 11.740392 11.245476 31 C 11.772346 11.092327 5.685474 13.067218 12.447936 32 H 2.762487 3.830828 4.305384 3.980709 4.797051 33 H 4.117811 4.453457 3.631035 5.440121 5.704010 34 H 2.948164 4.200766 4.651197 4.234478 5.202719 35 H 4.557801 3.782425 4.045014 5.573032 4.940559 36 H 3.381290 2.936643 5.318384 4.156238 3.786663 37 H 4.560106 4.568725 4.300793 5.513607 5.517178 38 H 3.949308 2.842514 4.895520 4.994761 4.151075 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637950 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353265 4.695440 7.065891 4.017490 5.210518 43 H 7.544072 8.250245 2.210291 8.889715 9.512423 44 H 5.393289 4.648545 8.085358 5.858488 5.160747 45 H 9.206280 9.448611 2.733142 10.574190 10.794251 46 H 7.338347 6.552767 2.660254 8.577067 7.901324 47 H 11.206775 11.074434 4.640916 12.568378 12.452177 48 H 9.750357 8.750790 4.615147 10.960727 10.063751 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761442 8.801036 0.000000 24 C 7.896415 2.531834 9.738135 0.000000 25 C 2.087146 7.657191 5.202295 8.122613 0.000000 26 C 8.912054 3.017880 11.033329 1.399100 9.211213 27 C 8.141531 3.764935 9.692195 1.398722 8.031987 28 C 9.995387 4.397608 12.129749 2.417550 10.092109 29 C 9.312528 4.943825 10.918379 2.418300 9.024099 30 C 10.181141 5.202204 12.082113 2.792497 10.010503 31 C 11.436414 6.605426 13.347030 4.219188 11.123825 32 H 4.767351 4.221320 4.829452 5.677519 5.908325 33 H 3.238322 3.780974 6.088320 4.662070 3.880037 34 H 2.642337 4.406323 5.187477 5.937534 4.126717 35 H 6.316092 4.846450 5.701636 4.826102 6.494156 36 H 5.972464 5.788611 4.296699 6.344171 6.424796 37 H 6.863821 4.692748 5.909590 5.329492 7.510078 38 H 3.744420 5.590419 5.040341 5.599565 3.221469 39 H 4.668062 7.182953 3.362987 7.318939 4.213305 40 H 4.589982 8.502927 2.156410 9.959660 5.817700 41 H 5.635149 9.353992 2.137022 9.740789 5.274015 42 H 1.077115 6.822372 4.895893 8.238500 3.143558 43 H 7.510346 1.076282 9.768395 2.937898 8.441032 44 H 3.128021 8.504405 5.727346 8.732622 1.077061 45 H 9.000543 2.719318 11.276714 2.156614 9.517928 46 H 7.565242 4.027254 8.792136 2.139464 7.353750 47 H 10.826348 5.055484 13.115516 3.397027 10.980791 48 H 9.686331 5.882192 11.069600 3.398077 9.185544 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426691 32 H 6.798950 6.118260 8.060074 7.492660 8.367446 33 H 5.702891 5.016080 6.812689 6.247288 7.051880 34 H 6.926204 6.456199 8.163879 7.768202 8.539994 35 H 6.178238 4.575595 7.103726 5.757281 6.927354 36 H 7.653997 6.268851 8.694863 7.498357 8.630574 37 H 6.517111 5.458902 7.590482 6.699525 7.673549 38 H 6.893225 5.304890 7.759300 6.383257 7.540516 39 H 8.694843 6.926434 9.576408 7.997104 9.269959 40 H 11.122614 10.213017 12.353203 11.537619 12.547793 41 H 11.112817 9.388759 12.037312 10.458726 11.743642 42 H 9.189170 8.637627 10.351382 9.863708 10.662786 43 H 2.908289 4.307747 4.241278 5.305488 5.281415 44 H 9.824027 8.502550 10.603592 9.386993 10.406306 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764173 0.000000 33 H 8.370145 3.318765 0.000000 34 H 9.909984 2.561308 1.772637 0.000000 35 H 8.162802 3.051400 4.246009 4.686546 0.000000 36 H 9.899757 2.502485 4.719850 4.512906 1.770738 37 H 8.970875 2.478190 4.894801 4.821658 1.768292 38 H 8.713373 4.021779 2.544921 3.482242 3.454397 39 H 10.416461 4.278500 4.487971 4.651809 3.448742 40 H 13.901058 4.516155 6.118426 4.701617 6.456060 41 H 12.881614 5.766063 6.551629 6.204165 5.486907 42 H 11.964038 4.685922 3.630336 2.540554 6.708127 43 H 6.614329 5.154683 4.596259 5.166214 5.904583 44 H 11.432375 6.842598 4.767221 5.174695 7.102936 45 H 4.570285 6.834524 5.858992 6.894118 6.664570 46 H 4.584599 5.546140 4.578398 5.999195 3.685726 47 H 2.667719 8.937571 7.673785 8.976751 8.131234 48 H 2.667346 8.015247 6.766837 8.330713 5.952911 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935356 4.792709 0.000000 39 H 3.061709 4.609046 2.381088 0.000000 40 H 4.977725 6.181754 5.966491 4.938706 0.000000 41 H 4.436612 6.201639 4.705818 2.493313 4.286128 42 H 6.206946 6.988943 4.556934 5.337548 4.233847 43 H 6.830305 5.665774 6.565502 8.234411 9.341157 44 H 7.102119 8.264602 3.738351 4.569101 6.585330 45 H 7.989538 6.769639 7.381964 9.192500 11.158740 46 H 5.410874 4.803165 4.449742 5.924758 9.460693 47 H 9.690125 8.521476 8.766998 10.624902 13.251733 48 H 7.718264 7.075718 6.508753 7.981330 11.877492 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.392870 7.468867 0.000000 44 H 5.468297 4.156283 9.291924 0.000000 45 H 11.550387 9.158384 2.244357 10.207852 0.000000 46 H 8.378431 8.120529 4.776499 7.796948 4.282069 47 H 13.082079 11.137517 4.688858 11.499858 2.448299 48 H 10.402226 10.322533 6.323703 9.440426 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900746 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064007700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665845666 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 4.47D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2600 2149. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.98D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000681 -0.000003234 -0.000002057 2 9 0.000000403 -0.000003341 -0.000000804 3 9 0.000000095 0.000000005 -0.000000528 4 8 -0.000000249 0.000001396 0.000000630 5 7 -0.000000506 -0.000001690 0.000002886 6 7 0.000000303 0.000000136 -0.000001432 7 7 -0.000000884 -0.000000201 0.000004004 8 7 -0.000001040 -0.000002137 0.000005104 9 7 -0.000000525 0.000004794 0.000000423 10 6 0.000000007 -0.000000295 0.000000044 11 6 0.000000441 -0.000000631 -0.000001870 12 6 -0.000000170 -0.000001805 0.000001358 13 6 0.000000043 -0.000000213 -0.000000164 14 6 0.000000596 0.000001022 -0.000003078 15 6 0.000000387 -0.000001055 -0.000001677 16 6 0.000000259 -0.000001716 -0.000000578 17 6 -0.000000114 0.000001397 0.000000180 18 6 0.000000384 -0.000000647 -0.000001299 19 6 0.000000246 -0.000001708 -0.000000679 20 6 -0.000000092 0.000001502 0.000000022 21 6 -0.000000560 -0.000002936 0.000003670 22 6 0.000000520 -0.000002500 -0.000001653 23 6 0.000000109 -0.000000057 -0.000000407 24 6 0.000000215 0.000000495 -0.000000965 25 6 -0.000000984 -0.000000589 0.000005139 26 6 0.000000170 -0.000000221 -0.000001045 27 6 -0.000000090 0.000002329 -0.000000524 28 6 0.000000038 0.000000823 -0.000000443 29 6 -0.000000382 0.000003473 -0.000000359 30 6 -0.000000267 0.000002701 -0.000000191 31 6 0.000000216 0.000004028 -0.000000149 32 1 0.000000640 -0.000001811 -0.000002376 33 1 -0.000000261 -0.000001636 0.000001647 34 1 0.000000045 -0.000003160 0.000000786 35 1 0.000000412 0.000002198 -0.000002590 36 1 0.000000608 0.000001333 -0.000003185 37 1 0.000000912 0.000000724 -0.000004424 38 1 -0.000000502 0.000001427 0.000001894 39 1 -0.000000288 0.000002599 0.000000476 40 1 0.000000412 -0.000002921 -0.000001008 41 1 -0.000000238 0.000002759 0.000000243 42 1 -0.000000402 -0.000004203 0.000003096 43 1 0.000000586 -0.000003408 -0.000001704 44 1 -0.000001391 0.000000450 0.000006206 45 1 0.000000416 -0.000001635 -0.000001383 46 1 -0.000000064 0.000002904 -0.000000548 47 1 0.000000182 0.000000340 -0.000000733 48 1 -0.000000320 0.000004917 0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000053 Search for a local minimum. Step number 245 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= -2.82D-11 DEPred=-2.26D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 8.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-5.20519798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47715 0.52285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 -0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 -0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 -0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 0.00000 -0.00000 2.77128 R34 2.61401 0.00000 -0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 -0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 -0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 -0.00000 0.00000 0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 -0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 0.00000 0.00000 1.92840 A22 1.90167 0.00000 -0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 -0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 -0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 -0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05995 0.00000 -0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 -0.00000 0.00000 0.00000 2.11347 A50 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 -0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 0.00000 -0.00000 0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 -0.00000 0.00000 -0.00000 2.09526 A84 3.14182 0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 -0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 -0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 -0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 -0.00000 0.00000 0.00000 1.97096 D14 -2.23646 -0.00000 -0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 -0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 -0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 -0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 -0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 -0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 -0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 0.00001 0.00000 1.22951 D32 -3.00427 0.00000 -0.00000 0.00000 0.00000 -3.00427 D33 -2.98643 0.00000 -0.00000 0.00000 0.00000 -2.98642 D34 -0.83165 -0.00000 -0.00000 0.00001 0.00000 -0.83164 D35 1.21776 0.00000 -0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 -0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 -0.00000 0.00001 0.00000 -2.95882 D38 -0.90941 0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 -0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 -0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 -0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 -0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 -0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 -0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 -0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 -0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 -0.00000 0.00000 0.00000 2.20358 D54 1.12644 0.00000 -0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 -0.00000 -0.00000 0.00000 0.00000 -1.04233 D58 3.14146 -0.00000 -0.00000 0.00000 0.00000 3.14146 D59 1.04740 -0.00000 -0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 -0.00000 0.00000 0.00000 -3.11334 D61 1.07044 0.00000 -0.00000 0.00000 0.00000 1.07044 D62 -1.02362 0.00000 -0.00000 0.00000 0.00000 -1.02362 D63 1.84482 0.00000 -0.00000 0.00001 0.00001 1.84482 D64 -1.29074 0.00000 -0.00000 0.00001 0.00001 -1.29074 D65 -2.27493 0.00000 -0.00000 0.00001 0.00001 -2.27492 D66 0.87270 0.00000 -0.00000 0.00001 0.00001 0.87270 D67 -0.18639 0.00000 -0.00000 0.00001 0.00001 -0.18638 D68 2.96124 -0.00000 -0.00000 0.00001 0.00001 2.96124 D69 0.00562 0.00000 -0.00000 0.00000 0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 -0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 -0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13576 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 -0.00000 0.00000 0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 -0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 -0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 -0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07004 0.00000 0.00002 0.00000 0.00002 -3.07001 D90 0.07126 0.00000 0.00002 0.00000 0.00002 0.07128 D91 0.07355 0.00000 0.00002 0.00000 0.00002 0.07357 D92 -3.06834 0.00000 0.00002 0.00000 0.00002 -3.06832 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 -0.00000 0.00000 0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 -0.00000 0.00000 -3.14039 D111 3.13457 -0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000119 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.672325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564427 2.599783 2 9 0 -3.557544 -0.955191 1.729970 3 9 0 -6.923252 -0.957189 -1.512646 4 8 0 -0.782795 0.323013 -1.210285 5 7 0 -2.190477 1.985944 0.815534 6 7 0 1.565189 -1.041340 0.233711 7 7 0 -1.982640 2.729249 -0.292327 8 7 0 -3.806295 3.454638 0.810988 9 7 0 8.667000 0.761041 -1.745558 10 6 0 -1.503977 -0.181570 -0.113329 11 6 0 -0.863019 -1.542981 0.272756 12 6 0 -1.380919 0.814009 1.059675 13 6 0 -2.968597 -0.394085 -0.487067 14 6 0 -0.774502 -2.470717 -0.935631 15 6 0 0.493436 -1.360962 0.887051 16 6 0 -3.929607 -0.773103 0.443008 17 6 0 -3.407206 -0.213349 -1.795956 18 6 0 2.658350 -0.932581 1.061963 19 6 0 -5.260547 -0.969037 0.133873 20 6 0 -4.733948 -0.399456 -2.159454 21 6 0 -3.286277 2.421629 1.449537 22 6 0 2.399023 -1.179758 2.382816 23 6 0 -5.637142 -0.774507 -1.182860 24 6 0 3.955751 -0.572923 0.480572 25 6 0 -2.976685 3.597026 -0.247159 26 6 0 5.120968 -0.528741 1.253747 27 6 0 4.036975 -0.265419 -0.881510 28 6 0 6.333028 -0.185325 0.687626 29 6 0 5.244338 0.078619 -1.459327 30 6 0 6.401072 0.120846 -0.675772 31 6 0 7.651085 0.474196 -1.265737 32 1 0 -1.516353 -1.984668 1.025803 33 1 0 -0.338589 1.115789 1.145177 34 1 0 -1.705202 0.377045 1.998916 35 1 0 -0.101484 -2.047690 -1.677014 36 1 0 -1.756169 -2.607090 -1.386150 37 1 0 -0.393832 -3.444389 -0.632686 38 1 0 -1.026781 1.259136 -1.300731 39 1 0 -2.679451 0.074515 -2.539658 40 1 0 -5.971759 -1.258711 0.891672 41 1 0 -5.066917 -0.258375 -3.176679 42 1 0 -3.653715 1.967990 2.354731 43 1 0 3.073735 -1.158482 3.221085 44 1 0 -3.098689 4.356354 -1.001211 45 1 0 5.086048 -0.768895 2.306772 46 1 0 3.137219 -0.299668 -1.477142 47 1 0 7.227851 -0.154857 1.291975 48 1 0 5.298187 0.315265 -2.512072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518676 4.240064 6.279773 0.000000 5 N 4.941229 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337472 8.666629 3.075648 4.858805 7 N 5.852291 4.488330 6.283999 2.841170 1.350205 8 N 7.008613 4.511429 5.880383 4.799393 2.183564 9 N 9.328493 12.824361 15.686380 9.475073 11.222495 10 C 3.786669 2.865900 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344859 2.384907 3.809208 12 C 3.543401 2.883932 6.361716 2.398239 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822548 14 C 3.954061 4.140962 6.358525 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977139 4.290721 16 C 5.210164 1.351983 3.580555 3.719849 3.282635 17 C 6.197012 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251726 9.921507 4.310580 5.664771 19 C 6.520915 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583659 21 C 5.785905 3.399286 5.780875 4.212632 1.338865 22 C 1.710317 5.996443 10.105888 5.029181 5.791507 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626056 11.066765 5.110334 6.666042 25 C 6.972040 4.996910 6.157736 4.057083 2.083992 26 C 4.692397 8.702024 12.365263 6.453786 7.744217 27 C 4.963131 8.060542 11.000157 4.866675 6.835916 28 C 6.063433 9.975099 13.459789 7.382101 8.796642 29 C 6.277311 9.418785 12.211715 6.037224 8.005583 30 C 6.748423 10.301431 13.394033 7.206560 8.917247 31 C 8.171208 11.689773 14.646540 8.435417 10.172188 32 H 2.788453 2.392099 6.060857 3.295995 4.032917 33 H 3.236867 3.872030 7.397232 2.524681 2.072516 34 H 3.184686 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974479 6.910335 2.510428 5.181398 36 H 4.820706 3.960293 5.425580 3.092554 5.111946 37 H 3.909469 4.667689 7.042287 3.831218 5.900321 38 H 5.131451 4.526937 6.302806 0.971615 2.522106 39 H 6.390505 4.478958 4.486537 2.329439 3.892296 40 H 6.938943 2.573578 2.603267 5.817683 4.983140 41 H 8.298888 5.180634 2.589078 4.749571 5.408202 42 H 5.648164 2.990746 5.848346 4.863895 2.123798 43 H 2.442510 6.799898 11.062932 6.058440 6.586806 44 H 7.925270 5.990193 6.566779 4.655633 3.121579 45 H 4.421378 8.664820 12.603440 6.928584 7.922168 46 H 4.892388 7.452189 10.081997 3.978121 6.234158 47 H 6.760358 10.823915 14.448645 8.405957 9.670312 48 H 7.097904 9.901159 12.328080 6.218766 8.363266 6 7 8 9 10 6 N 0.000000 7 N 5.203955 0.000000 8 N 7.028507 2.251491 0.000000 9 N 7.589586 10.927057 13.014396 0.000000 10 C 3.206153 2.955339 4.401936 10.344151 0.000000 11 C 2.479790 4.452507 5.824840 10.010163 1.553489 12 C 3.578279 2.420356 3.594053 10.432296 1.543457 13 C 4.636127 3.281044 4.147210 11.760325 1.526419 14 C 2.980710 5.377088 6.881299 10.012103 2.539391 15 C 1.295247 4.924603 6.456275 8.845376 2.526141 16 C 5.505319 4.074048 4.245516 12.877031 2.557949 17 C 5.434135 3.598496 4.517694 12.113564 2.540576 18 C 1.375802 6.064807 7.816797 6.845028 4.389794 19 C 6.826848 4.960206 4.705554 14.159873 3.846171 20 C 6.768927 4.565594 4.953595 13.457469 3.829727 21 C 6.083347 2.197314 1.321087 12.483871 3.520766 22 C 2.309349 6.452573 7.902800 7.752271 4.739254 23 C 7.345165 5.140500 5.021264 14.397327 4.310281 24 C 2.448498 6.838582 8.750988 5.378753 5.505861 25 C 6.509553 1.320303 1.352110 12.077393 4.057655 26 C 3.734541 7.966561 9.785672 4.820136 6.773427 27 C 2.820550 6.749144 8.844222 4.820511 5.594576 28 C 4.865295 8.865968 10.773599 3.501916 7.877829 29 C 4.202003 7.785688 9.922994 3.501749 6.886157 30 C 5.056046 8.788482 10.840432 2.586257 7.930800 31 C 6.448514 9.941904 12.019459 1.159565 9.250580 32 H 3.318610 4.916899 5.905593 10.905046 2.132823 33 H 3.018003 2.715249 4.196056 9.464820 2.150606 34 H 3.977841 3.295395 3.911182 11.034089 2.194111 35 H 2.727894 5.317447 7.084588 9.207605 2.809715 36 H 4.013345 5.451995 6.765720 10.959742 2.750785 37 H 3.219170 6.383883 7.831071 10.051011 3.485418 38 H 3.790120 2.022814 4.123747 9.716757 1.926986 39 H 5.191692 3.547344 4.890995 11.394905 2.708207 40 H 7.568735 5.763571 5.187620 15.010918 4.704396 41 H 7.498575 5.172828 5.592596 13.845858 4.699421 42 H 6.386841 3.221634 2.148615 13.041055 3.915776 43 H 3.348707 7.281857 8.626950 7.722482 5.747010 44 H 7.239606 2.096558 2.144263 12.325250 4.891237 45 H 4.094907 8.304136 9.957378 5.620080 7.044876 46 H 2.438929 6.065565 8.218439 5.636988 4.838866 47 H 5.828509 9.780656 11.619475 3.483766 8.844231 48 H 4.828559 7.985301 10.187738 3.483556 7.229816 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483979 17 C 3.538415 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400712 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712471 4.803966 2.431742 4.633041 6.126274 21 C 4.793237 2.523257 3.432142 5.994421 5.376860 22 C 3.901949 4.473675 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155921 6.497111 24 C 4.919832 5.544275 6.993919 5.289853 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157095 26 C 6.148099 6.641925 8.275846 6.581885 4.716048 27 C 5.193692 5.855505 7.017847 5.293069 4.109098 28 C 7.334742 7.787302 9.377831 7.640351 5.960094 29 C 6.552061 7.126022 8.283782 6.557424 5.490806 30 C 7.512326 8.003226 9.385705 7.633648 6.287951 31 C 8.884027 9.332744 10.683534 8.931518 7.696378 32 H 1.090418 2.802156 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169269 2.625488 34 H 2.715769 1.085482 2.893254 4.193747 3.015116 35 H 2.153199 4.161218 3.517203 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756161 3.736625 39 H 3.718251 3.897208 2.125164 3.560889 4.885708 40 H 5.153940 5.039862 3.415770 5.640875 6.466006 41 H 5.587627 5.716930 3.413998 5.323681 6.974750 42 H 4.944646 2.859099 3.758271 6.230447 5.516781 43 H 4.933408 5.329761 7.130531 5.814566 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334653 6.773662 8.533659 6.910530 4.843370 46 H 4.539809 5.299932 6.186287 4.506467 3.702072 47 H 8.272114 8.666232 10.353250 8.623404 6.853539 48 H 7.012047 7.590558 8.540699 6.864722 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743586 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410761 4.182220 6.836631 4.138277 4.804070 22 C 6.631726 7.218614 1.368576 7.985685 8.492371 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715246 1.466499 9.231319 9.083540 25 C 4.525750 4.135587 7.347431 5.119584 4.766205 26 C 9.090100 9.062555 2.502870 10.451020 10.430053 27 C 8.091880 7.500317 2.474429 9.379232 8.864547 28 C 10.282364 10.051922 3.768525 11.633221 11.429334 29 C 9.407740 8.663012 3.750569 10.676539 10.014236 30 C 10.429465 9.877693 4.258803 11.740388 11.245474 31 C 11.772340 11.092324 5.685475 13.067214 12.447933 32 H 2.762487 3.830825 4.305384 3.980708 4.797048 33 H 4.117811 4.453458 3.631030 5.440120 5.704010 34 H 2.948164 4.200767 4.651191 4.234478 5.202720 35 H 4.557805 3.782426 4.045014 5.573036 4.940561 36 H 3.381295 2.936641 5.318384 4.156242 3.786662 37 H 4.560108 4.568724 4.300794 5.513609 5.517176 38 H 3.949306 2.842513 4.895522 4.994759 4.151074 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353267 4.695446 7.065884 4.017493 5.210525 43 H 7.544072 8.250247 2.210291 8.889714 9.512425 44 H 5.393285 4.648547 8.085358 5.858484 5.160749 45 H 9.206285 9.448618 2.733142 10.574194 10.794257 46 H 7.338333 6.552754 2.660253 8.577056 7.901314 47 H 11.206777 11.074438 4.640916 12.568380 12.452181 48 H 9.750345 8.750778 4.615147 10.960717 10.063742 21 22 23 24 25 21 C 0.000000 22 C 6.794383 0.000000 23 C 4.761446 8.801036 0.000000 24 C 7.896405 2.531834 9.738134 0.000000 25 C 2.087146 7.657197 5.202295 8.122606 0.000000 26 C 8.912058 3.017881 11.033331 1.399100 9.211224 27 C 8.141500 3.764934 9.692189 1.398722 8.031955 28 C 9.995387 4.397609 12.129750 2.417550 10.092113 29 C 9.312496 4.943824 10.918373 2.418300 9.024065 30 C 10.181123 5.202204 12.082110 2.792497 10.010487 31 C 11.436394 6.605427 13.347027 4.219188 11.123806 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780979 6.088320 4.662060 3.880037 34 H 2.642336 4.406322 5.187478 5.937524 4.126717 35 H 6.316093 4.846448 5.701640 4.826103 6.494157 36 H 5.972467 5.788610 4.296701 6.344172 6.424796 37 H 6.863822 4.692744 5.909590 5.329497 7.510078 38 H 3.744421 5.590426 5.040340 5.599564 3.221470 39 H 4.668068 7.182955 3.362987 7.318939 4.213310 40 H 4.589982 8.502926 2.156410 9.959658 5.817696 41 H 5.635156 9.353994 2.137023 9.740789 5.274019 42 H 1.077115 6.822371 4.895899 8.238488 3.143558 43 H 7.510348 1.076282 9.768395 2.937898 8.441039 44 H 3.128021 8.504412 5.727345 8.732616 1.077061 45 H 9.000563 2.719319 11.276719 2.156613 9.517956 46 H 7.565197 4.027253 8.792126 2.139464 7.353699 47 H 10.826357 5.055486 13.115519 3.397027 10.980807 48 H 9.686286 5.882191 11.069591 3.398077 9.185494 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118260 8.060073 7.492661 8.367446 33 H 5.702896 5.016049 6.812688 6.247258 7.051864 34 H 6.926205 6.456176 8.163877 7.768179 8.539980 35 H 6.178233 4.575605 7.103722 5.757290 6.927356 36 H 7.653992 6.268860 8.694861 7.498365 8.630576 37 H 6.517105 5.458921 7.590479 6.699544 7.673557 38 H 6.893234 5.304870 7.759306 6.383236 7.540509 39 H 8.694847 6.926427 9.576411 7.997097 9.269957 40 H 11.122615 10.213010 12.353202 11.537612 12.547789 41 H 11.112820 9.388754 12.037314 10.458721 11.743641 42 H 9.189172 8.637597 10.351379 9.863676 10.662768 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824040 8.502518 10.603599 9.386959 10.406291 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370128 3.318766 0.000000 34 H 9.909970 2.561309 1.772637 0.000000 35 H 8.162805 3.051400 4.246007 4.686546 0.000000 36 H 9.899760 2.502486 4.719849 4.512907 1.770738 37 H 8.970884 2.478189 4.894800 4.821657 1.768292 38 H 8.713365 4.021779 2.544921 3.482242 3.454397 39 H 10.416458 4.278497 4.487972 4.651810 3.448742 40 H 13.901053 4.516154 6.118425 4.701617 6.456064 41 H 12.881613 5.766060 6.551630 6.204166 5.486909 42 H 11.964017 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154683 4.596265 5.166215 5.904581 44 H 11.432357 6.842597 4.767221 5.174695 7.102938 45 H 4.570286 6.834522 5.859012 6.894130 6.664560 46 H 4.584599 5.546141 4.578352 5.999163 3.685746 47 H 2.667720 8.937570 7.673793 8.976754 8.131228 48 H 2.667347 8.015248 6.766798 8.330683 5.952926 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061704 4.609043 2.381088 0.000000 40 H 4.977730 6.181757 5.966490 4.938706 0.000000 41 H 4.436610 6.201637 4.705818 2.493313 4.286128 42 H 6.206950 6.988944 4.556936 5.337554 4.233849 43 H 6.830304 5.665770 6.565511 8.234414 9.341155 44 H 7.102119 8.264603 3.738352 4.569106 6.585325 45 H 7.989529 6.769622 7.381983 9.192508 11.158743 46 H 5.410889 4.803197 4.449706 5.924744 9.460683 47 H 9.690119 8.521467 8.767010 10.624907 13.251734 48 H 7.718277 7.075745 6.508722 7.981317 11.877482 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392872 7.468867 0.000000 44 H 5.468301 4.156283 9.291933 0.000000 45 H 11.550393 9.158400 2.244360 10.207882 0.000000 46 H 8.378423 8.120486 4.776497 7.796897 4.282069 47 H 13.082084 11.137522 4.688860 11.499877 2.448300 48 H 10.402218 10.322491 6.323702 9.440373 4.943850 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900743 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066110406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667948387 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2020. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000653 -0.000003331 -0.000001964 2 9 0.000000415 -0.000003347 -0.000000810 3 9 0.000000132 0.000000013 -0.000000522 4 8 -0.000000216 0.000001366 0.000000622 5 7 -0.000000504 -0.000001830 0.000003095 6 7 0.000000317 0.000000111 -0.000001319 7 7 -0.000000905 -0.000000250 0.000003857 8 7 -0.000001049 -0.000002310 0.000004908 9 7 -0.000000401 0.000004824 0.000000369 10 6 0.000000010 -0.000000278 0.000000034 11 6 0.000000412 -0.000000620 -0.000001826 12 6 -0.000000179 -0.000001832 0.000001318 13 6 0.000000058 -0.000000223 -0.000000119 14 6 0.000000605 0.000001033 -0.000003091 15 6 0.000000477 -0.000000980 -0.000001797 16 6 0.000000219 -0.000001723 -0.000000552 17 6 -0.000000132 0.000001406 0.000000128 18 6 0.000000321 -0.000000688 -0.000001397 19 6 0.000000245 -0.000001704 -0.000000721 20 6 -0.000000108 0.000001505 0.000000026 21 6 -0.000000513 -0.000002766 0.000003610 22 6 0.000000534 -0.000002417 -0.000001710 23 6 0.000000076 -0.000000074 -0.000000364 24 6 0.000000141 0.000000472 -0.000000994 25 6 -0.000001055 -0.000000325 0.000005347 26 6 0.000000221 -0.000000176 -0.000001056 27 6 -0.000000019 0.000002325 -0.000000559 28 6 0.000000127 0.000000920 -0.000000704 29 6 -0.000000173 0.000003451 -0.000000213 30 6 -0.000000168 0.000002732 -0.000000262 31 6 -0.000000290 0.000003889 0.000000092 32 1 0.000000644 -0.000001817 -0.000002381 33 1 -0.000000239 -0.000001632 0.000001645 34 1 0.000000050 -0.000003155 0.000000778 35 1 0.000000417 0.000002197 -0.000002587 36 1 0.000000595 0.000001332 -0.000003188 37 1 0.000000912 0.000000720 -0.000004420 38 1 -0.000000511 0.000001438 0.000001903 39 1 -0.000000272 0.000002607 0.000000471 40 1 0.000000417 -0.000002920 -0.000001013 41 1 -0.000000238 0.000002763 0.000000236 42 1 -0.000000386 -0.000004201 0.000003107 43 1 0.000000595 -0.000003400 -0.000001674 44 1 -0.000001372 0.000000396 0.000006232 45 1 0.000000404 -0.000001601 -0.000001327 46 1 -0.000000056 0.000002863 -0.000000547 47 1 0.000000122 0.000000374 -0.000000731 48 1 -0.000000332 0.000004863 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006232 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000024 Search for a local minimum. Step number 246 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= 7.28D-12 DEPred=-1.67D-11 R=-4.35D-01 Trust test=-4.35D-01 RLast= 5.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.29077118D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00000 -0.00000 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01706 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84482 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29074 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87270 -0.00000 0.00000 -0.00001 -0.00001 0.87270 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96124 -0.00000 0.00000 -0.00001 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 0.00000 -0.00003 -0.00003 -3.07005 D90 0.07128 -0.00000 0.00000 -0.00003 -0.00003 0.07125 D91 0.07357 -0.00000 0.00000 -0.00003 -0.00003 0.07354 D92 -3.06832 -0.00000 0.00000 -0.00003 -0.00003 -3.06835 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 -0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.291986D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564427 2.599777 2 9 0 -3.557543 -0.955203 1.729967 3 9 0 -6.923253 -0.957185 -1.512647 4 8 0 -0.782796 0.323021 -1.210283 5 7 0 -2.190479 1.985942 0.815544 6 7 0 1.565190 -1.041341 0.233706 7 7 0 -1.982642 2.729253 -0.292313 8 7 0 -3.806303 3.454631 0.811000 9 7 0 8.667008 0.761026 -1.745556 10 6 0 -1.503978 -0.181568 -0.113329 11 6 0 -0.863018 -1.542980 0.272750 12 6 0 -1.380920 0.814006 1.059679 13 6 0 -2.968598 -0.394083 -0.487067 14 6 0 -0.774501 -2.470709 -0.935642 15 6 0 0.493437 -1.360962 0.887045 16 6 0 -3.929607 -0.773108 0.443006 17 6 0 -3.407208 -0.213339 -1.795955 18 6 0 2.658350 -0.932580 1.061958 19 6 0 -5.260547 -0.969042 0.133871 20 6 0 -4.733950 -0.399445 -2.159453 21 6 0 -3.286283 2.421621 1.449546 22 6 0 2.399022 -1.179755 2.382812 23 6 0 -5.637143 -0.774504 -1.182860 24 6 0 3.955753 -0.572924 0.480569 25 6 0 -2.976689 3.597027 -0.247143 26 6 0 5.120961 -0.528703 1.253754 27 6 0 4.036987 -0.265460 -0.881521 28 6 0 6.333023 -0.185290 0.687634 29 6 0 5.244351 0.078573 -1.459338 30 6 0 6.401077 0.120839 -0.675772 31 6 0 7.651092 0.474185 -1.265736 32 1 0 -1.516351 -1.984671 1.025794 33 1 0 -0.338591 1.115787 1.145183 34 1 0 -1.705203 0.377038 1.998919 35 1 0 -0.101483 -2.047679 -1.677022 36 1 0 -1.756168 -2.607081 -1.386161 37 1 0 -0.393831 -3.444383 -0.632701 38 1 0 -1.026783 1.259144 -1.300724 39 1 0 -2.679454 0.074531 -2.539655 40 1 0 -5.971758 -1.258721 0.891669 41 1 0 -5.066920 -0.258359 -3.176677 42 1 0 -3.653721 1.967977 2.354738 43 1 0 3.073733 -1.158479 3.221081 44 1 0 -3.098693 4.356359 -1.001192 45 1 0 5.086034 -0.768821 2.306787 46 1 0 3.137237 -0.299738 -1.477161 47 1 0 7.227840 -0.154792 1.291992 48 1 0 5.298208 0.315187 -2.512089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433319 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518673 4.240064 6.279774 0.000000 5 N 4.941223 3.369772 6.040001 2.975038 0.000000 6 N 2.557699 5.337472 8.666631 3.075650 4.858809 7 N 5.852284 4.488334 6.284001 2.841170 1.350205 8 N 7.008608 4.511431 5.880376 4.799391 2.183564 9 N 9.328493 12.824366 15.686387 9.475082 11.222508 10 C 3.786666 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543396 2.883933 6.361716 2.398238 1.445137 13 C 4.970093 2.361557 4.124099 2.411433 2.822549 14 C 3.954063 4.140960 6.358525 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210161 1.351983 3.580555 3.719849 3.282637 17 C 6.197010 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251726 9.921507 4.310580 5.664771 19 C 6.520913 2.334081 2.340032 4.850404 4.315312 20 C 7.351536 4.101266 2.349995 4.127287 4.583658 21 C 5.785900 3.399288 5.780871 4.212631 1.338865 22 C 1.710317 5.996440 10.105887 5.029178 5.791501 23 C 7.462299 3.583567 1.340227 4.976947 4.846976 24 C 3.971408 7.626057 11.066767 5.110337 6.666046 25 C 6.972034 4.996914 6.157736 4.057083 2.083992 26 C 4.692396 8.702018 12.365260 6.453779 7.744200 27 C 4.963132 8.060552 11.000166 4.866693 6.835947 28 C 6.063432 9.975095 13.459789 7.382097 8.796631 29 C 6.277312 9.418795 12.211725 6.037242 8.005614 30 C 6.748423 10.301435 13.394038 7.206567 8.917257 31 C 8.171208 11.689777 14.646546 8.435425 10.172201 32 H 2.788453 2.392097 6.060858 3.295995 4.032917 33 H 3.236861 3.872031 7.397232 2.524681 2.072516 34 H 3.184681 2.297469 6.429564 3.339570 2.055345 35 H 4.386796 4.974478 6.910336 2.510428 5.181398 36 H 4.820708 3.960291 5.425581 3.092553 5.111946 37 H 3.909474 4.667686 7.042288 3.831217 5.900321 38 H 5.131446 4.526938 6.302808 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329439 3.892294 40 H 6.938941 2.573578 2.603267 5.817683 4.983142 41 H 8.298887 5.180634 2.589078 4.749571 5.408200 42 H 5.648160 2.990747 5.848339 4.863893 2.123798 43 H 2.442509 6.799895 11.062930 6.058436 6.586800 44 H 7.925263 5.990197 6.566779 4.655633 3.121579 45 H 4.421377 8.664808 12.603433 6.928569 7.922132 46 H 4.892391 7.452206 10.082011 3.978155 6.234211 47 H 6.760357 10.823907 14.448642 8.405949 9.670288 48 H 7.097906 9.901175 12.328095 6.218792 8.363313 6 7 8 9 10 6 N 0.000000 7 N 5.203959 0.000000 8 N 7.028511 2.251491 0.000000 9 N 7.589587 10.927071 13.014414 0.000000 10 C 3.206156 2.955339 4.401934 10.344158 0.000000 11 C 2.479790 4.452507 5.824839 10.010165 1.553489 12 C 3.578283 2.420356 3.594053 10.432307 1.543457 13 C 4.636129 3.281045 4.147206 11.760332 1.526419 14 C 2.980708 5.377089 6.881296 10.012101 2.539390 15 C 1.295247 4.924603 6.456275 8.845377 2.526141 16 C 5.505320 4.074051 4.245515 12.877037 2.557949 17 C 5.434138 3.598496 4.517687 12.113572 2.540576 18 C 1.375802 6.064806 7.816798 6.845028 4.389794 19 C 6.826850 4.960209 4.705551 14.159879 3.846171 20 C 6.768929 4.565595 4.953587 13.457477 3.829727 21 C 6.083351 2.197314 1.321087 12.483886 3.520764 22 C 2.309349 6.452567 7.902796 7.752271 4.739252 23 C 7.345166 5.140502 5.021258 14.397334 4.310282 24 C 2.448499 6.838586 8.750994 5.378753 5.505864 25 C 6.509557 1.320303 1.352110 12.077410 4.057655 26 C 3.734542 7.966541 9.785654 4.820136 6.773422 27 C 2.820550 6.749178 8.844258 4.820511 5.594591 28 C 4.865296 8.865955 10.773587 3.501916 7.877826 29 C 4.202004 7.785723 9.923031 3.501749 6.886172 30 C 5.056047 8.788493 10.840446 2.586257 7.930806 31 C 6.448515 9.941917 12.019476 1.159565 9.250587 32 H 3.318610 4.916900 5.905592 10.905047 2.132824 33 H 3.018008 2.715248 4.196057 9.464832 2.150606 34 H 3.977844 3.295395 3.911182 11.034097 2.194111 35 H 2.727892 5.317448 7.084586 9.207604 2.809715 36 H 4.013344 5.451995 6.765717 10.959740 2.750784 37 H 3.219167 6.383883 7.831069 10.051006 3.485418 38 H 3.790123 2.022815 4.123745 9.716768 1.926986 39 H 5.191696 3.547343 4.890987 11.394915 2.708208 40 H 7.568736 5.763575 5.187619 15.010924 4.704396 41 H 7.498577 5.172828 5.592586 13.845868 4.699421 42 H 6.386846 3.221633 2.148615 13.041070 3.915775 43 H 3.348707 7.281849 8.626944 7.722481 5.747007 44 H 7.239609 2.096557 2.144263 12.325268 4.891237 45 H 4.094909 8.304097 9.957338 5.620079 7.044863 46 H 2.438929 6.065626 8.218498 5.636988 4.838892 47 H 5.828511 9.780630 11.619449 3.483766 8.844223 48 H 4.828559 7.985356 10.187794 3.483556 7.229838 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065130 1.390048 3.838908 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400713 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803966 2.431742 4.633043 6.126275 21 C 4.793237 2.523257 3.432139 5.994420 5.376860 22 C 3.901948 4.473670 6.137168 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919832 5.544279 6.993922 5.289853 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641912 8.275841 6.581893 4.716048 27 C 5.193693 5.855530 7.017860 5.293058 4.109099 28 C 7.334744 7.787294 9.377829 7.640358 5.960095 29 C 6.552063 7.126046 8.283795 6.557414 5.490807 30 C 7.512327 8.003234 9.385711 7.633647 6.287952 31 C 8.884029 9.332754 10.683540 8.931516 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736624 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153939 5.039863 3.415770 5.640875 6.466006 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944645 2.859099 3.758267 6.230445 5.516781 43 H 4.933408 5.329755 7.130528 5.814568 3.485204 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334655 6.773634 8.533648 6.910546 4.843371 46 H 4.539810 5.299975 6.186308 4.506445 3.702073 47 H 8.272116 8.666215 10.353244 8.623414 6.853539 48 H 7.012048 7.590594 8.540718 6.864707 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410760 4.182214 6.836632 4.138274 4.804064 22 C 6.631723 7.218612 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887990 7.715249 1.466499 9.231321 9.083543 25 C 4.525753 4.135584 7.347431 5.119586 4.766203 26 C 9.090095 9.062552 2.502870 10.451017 10.430051 27 C 8.091891 7.500330 2.474429 9.379242 8.864558 28 C 10.282361 10.051921 3.768526 11.633219 11.429334 29 C 9.407751 8.663025 3.750569 10.676549 10.014248 30 C 10.429469 9.877699 4.258803 11.740393 11.245480 31 C 11.772346 11.092332 5.685475 13.067219 12.447941 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631031 5.440121 5.704010 34 H 2.948165 4.200766 4.651192 4.234478 5.202720 35 H 4.557805 3.782429 4.045014 5.573036 4.940563 36 H 3.381294 2.936642 5.318384 4.156241 3.786664 37 H 4.560107 4.568725 4.300795 5.513608 5.517178 38 H 3.949308 2.842514 4.895521 4.994761 4.151075 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353264 4.695440 7.065886 4.017489 5.210518 43 H 7.544069 8.250245 2.210291 8.889712 9.512423 44 H 5.393288 4.648545 8.085357 5.858487 5.160747 45 H 9.206274 9.448610 2.733142 10.574185 10.794250 46 H 7.338351 6.552775 2.660254 8.577072 7.901332 47 H 11.206770 11.074434 4.640916 12.568375 12.452178 48 H 9.750361 8.750798 4.615148 10.960732 10.063759 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761441 8.801034 0.000000 24 C 7.896410 2.531834 9.738136 0.000000 25 C 2.087146 7.657191 5.202295 8.122611 0.000000 26 C 8.912042 3.017879 11.033328 1.399100 9.211204 27 C 8.141533 3.764935 9.692199 1.398722 8.031992 28 C 9.995376 4.397608 12.129749 2.417551 10.092099 29 C 9.312529 4.943825 10.918384 2.418300 9.024103 30 C 10.181135 5.202203 12.082116 2.792497 10.010499 31 C 11.436408 6.605427 13.347033 4.219188 11.123821 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780973 6.088320 4.662064 3.880037 34 H 2.642337 4.406318 5.187478 5.937528 4.126717 35 H 6.316092 4.846449 5.701641 4.826103 6.494156 36 H 5.972465 5.788611 4.296701 6.344172 6.424795 37 H 6.863821 4.692748 5.909591 5.329496 7.510078 38 H 3.744420 5.590421 5.040342 5.599566 3.221469 39 H 4.668062 7.182954 3.362987 7.318943 4.213306 40 H 4.589981 8.502924 2.156410 9.959659 5.817700 41 H 5.635149 9.353993 2.137023 9.740792 5.274016 42 H 1.077115 6.822368 4.895893 8.238494 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441032 44 H 3.128021 8.504405 5.727345 8.732620 1.077061 45 H 9.000526 2.719316 11.276711 2.156614 9.517914 46 H 7.565251 4.027255 8.792142 2.139464 7.353762 47 H 10.826333 5.055484 13.115515 3.397027 10.980778 48 H 9.686336 5.882192 11.069607 3.398077 9.185553 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060075 7.492660 8.367447 33 H 5.702880 5.016079 6.812678 6.247286 7.051873 34 H 6.926193 6.456197 8.163869 7.768200 8.539987 35 H 6.178241 4.575594 7.103729 5.757281 6.927356 36 H 7.654000 6.268851 8.694867 7.498357 8.630576 37 H 6.517119 5.458901 7.590490 6.699526 7.673554 38 H 6.893222 5.304895 7.759298 6.383261 7.540517 39 H 8.694845 6.926441 9.576411 7.997111 9.269965 40 H 11.122610 10.213019 12.353200 11.537621 12.547793 41 H 11.112819 9.388765 12.037315 10.458733 11.743648 42 H 9.189158 8.637627 10.351370 9.863707 10.662780 43 H 2.908288 4.307748 4.241276 5.305489 5.281414 44 H 9.824018 8.502556 10.603584 9.386998 10.406304 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370138 3.318766 0.000000 34 H 9.909978 2.561310 1.772637 0.000000 35 H 8.162804 3.051400 4.246007 4.686546 0.000000 36 H 9.899760 2.502486 4.719848 4.512907 1.770738 37 H 8.970880 2.478189 4.894800 4.821658 1.768292 38 H 8.713375 4.021779 2.544921 3.482242 3.454397 39 H 10.416467 4.278499 4.487971 4.651809 3.448745 40 H 13.901058 4.516154 6.118426 4.701618 6.456064 41 H 12.881621 5.766061 6.551629 6.204165 5.486911 42 H 11.964031 4.685922 3.630336 2.540554 6.708128 43 H 6.614329 5.154682 4.596259 5.166210 5.904582 44 H 11.432373 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834525 5.858978 6.894105 6.664574 46 H 4.584599 5.546140 4.578403 5.999198 3.685722 47 H 2.667720 8.937572 7.673773 8.976739 8.131238 48 H 2.667347 8.015247 6.766838 8.330713 5.952910 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061707 4.609046 2.381088 0.000000 40 H 4.977729 6.181756 5.966491 4.938706 0.000000 41 H 4.436612 6.201639 4.705818 2.493313 4.286128 42 H 6.206947 6.988943 4.556934 5.337548 4.233846 43 H 6.830305 5.665774 6.565505 8.234413 9.341152 44 H 7.102118 8.264602 3.738351 4.569101 6.585328 45 H 7.989543 6.769649 7.381959 9.192500 11.158734 46 H 5.410870 4.803159 4.449753 5.924767 9.460698 47 H 9.690129 8.521485 8.766994 10.624903 13.251728 48 H 7.718263 7.075717 6.508761 7.981339 11.877496 41 42 43 44 45 41 H 0.000000 42 H 6.127826 0.000000 43 H 10.392871 7.468863 0.000000 44 H 5.468297 4.156283 9.291925 0.000000 45 H 11.550387 9.158367 2.244354 10.207838 0.000000 46 H 8.378440 8.120535 4.776500 7.796962 4.282069 47 H 13.082081 11.137501 4.688857 11.499846 2.448299 48 H 10.402236 10.322536 6.323704 9.440436 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900747 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064255089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666093057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2408 912. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1750. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1270 577. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000686 -0.000003102 -0.000002116 2 9 0.000000407 -0.000003348 -0.000000777 3 9 0.000000076 0.000000003 -0.000000537 4 8 -0.000000266 0.000001433 0.000000625 5 7 -0.000000493 -0.000001571 0.000002721 6 7 0.000000185 0.000000180 -0.000001491 7 7 -0.000000913 -0.000000127 0.000004064 8 7 -0.000000923 -0.000001909 0.000005222 9 7 -0.000000385 0.000004837 0.000000365 10 6 -0.000000017 -0.000000298 0.000000069 11 6 0.000000512 -0.000000634 -0.000001855 12 6 -0.000000132 -0.000001809 0.000001386 13 6 0.000000056 -0.000000203 -0.000000206 14 6 0.000000586 0.000001028 -0.000003078 15 6 0.000000329 -0.000001174 -0.000001663 16 6 0.000000328 -0.000001696 -0.000000593 17 6 -0.000000130 0.000001389 0.000000197 18 6 0.000000457 -0.000000600 -0.000001165 19 6 0.000000170 -0.000001718 -0.000000702 20 6 -0.000000059 0.000001503 0.000000034 21 6 -0.000000649 -0.000003105 0.000003704 22 6 0.000000505 -0.000002610 -0.000001619 23 6 0.000000145 -0.000000041 -0.000000409 24 6 0.000000206 0.000000514 -0.000000968 25 6 -0.000000968 -0.000000867 0.000005008 26 6 0.000000316 -0.000000199 -0.000001046 27 6 -0.000000039 0.000002352 -0.000000599 28 6 0.000000056 0.000000909 -0.000000788 29 6 -0.000000050 0.000003493 -0.000000210 30 6 -0.000000053 0.000002757 -0.000000246 31 6 -0.000000429 0.000003840 0.000000138 32 1 0.000000644 -0.000001811 -0.000002374 33 1 -0.000000268 -0.000001638 0.000001652 34 1 0.000000036 -0.000003167 0.000000793 35 1 0.000000405 0.000002196 -0.000002589 36 1 0.000000603 0.000001329 -0.000003191 37 1 0.000000913 0.000000716 -0.000004427 38 1 -0.000000496 0.000001423 0.000001888 39 1 -0.000000291 0.000002591 0.000000481 40 1 0.000000416 -0.000002919 -0.000000996 41 1 -0.000000240 0.000002754 0.000000255 42 1 -0.000000436 -0.000004222 0.000003126 43 1 0.000000589 -0.000003427 -0.000001719 44 1 -0.000001399 0.000000474 0.000006203 45 1 0.000000390 -0.000001643 -0.000001358 46 1 -0.000000124 0.000002891 -0.000000568 47 1 0.000000108 0.000000330 -0.000000738 48 1 -0.000000363 0.000004896 0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006203 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000052 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 0.00D+00 DEPred=-5.29D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-5.85720935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00001 -0.00001 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00001 -0.00001 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 -0.00000 0.00000 0.00001 0.00001 -2.23645 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00001 0.00001 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01706 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00811 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00001 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00001 0.00001 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00001 0.00001 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00002 0.00002 1.84484 D64 -1.29074 0.00000 0.00000 0.00002 0.00002 -1.29073 D65 -2.27493 0.00000 0.00000 0.00002 0.00002 -2.27491 D66 0.87270 0.00000 0.00000 0.00002 0.00002 0.87271 D67 -0.18639 0.00000 0.00000 0.00002 0.00002 -0.18637 D68 2.96124 0.00000 0.00000 0.00002 0.00002 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00001 0.00001 -3.13942 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07005 0.00000 0.00000 0.00009 0.00009 -3.06996 D90 0.07125 0.00000 0.00000 0.00009 0.00009 0.07133 D91 0.07354 0.00000 0.00000 0.00009 0.00009 0.07363 D92 -3.06835 0.00000 0.00000 0.00009 0.00009 -3.06826 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13958 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13389 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000409 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.499198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746711 -1.564436 2.599792 2 9 0 -3.557546 -0.955170 1.729976 3 9 0 -6.923251 -0.957189 -1.512642 4 8 0 -0.782791 0.322995 -1.210291 5 7 0 -2.190467 1.985947 0.815515 6 7 0 1.565185 -1.041342 0.233720 7 7 0 -1.982631 2.729240 -0.292353 8 7 0 -3.806276 3.454651 0.810964 9 7 0 8.666982 0.761078 -1.745558 10 6 0 -1.503974 -0.181577 -0.113330 11 6 0 -0.863021 -1.542987 0.272767 12 6 0 -1.380912 0.814011 1.059666 13 6 0 -2.968595 -0.394090 -0.487066 14 6 0 -0.774507 -2.470733 -0.935612 15 6 0 0.493434 -1.360967 0.887061 16 6 0 -3.929607 -0.773094 0.443012 17 6 0 -3.407202 -0.213368 -1.795958 18 6 0 2.658348 -0.932587 1.061970 19 6 0 -5.260548 -0.969026 0.133878 20 6 0 -4.733944 -0.399474 -2.159455 21 6 0 -3.286261 2.421644 1.449520 22 6 0 2.399024 -1.179769 2.382823 23 6 0 -5.637141 -0.774510 -1.182857 24 6 0 3.955747 -0.572923 0.480577 25 6 0 -2.976669 3.597024 -0.247188 26 6 0 5.120977 -0.528805 1.253735 27 6 0 4.036953 -0.265347 -0.881489 28 6 0 6.333034 -0.185379 0.687612 29 6 0 5.244313 0.078701 -1.459308 30 6 0 6.401060 0.120865 -0.675769 31 6 0 7.651070 0.474225 -1.265736 32 1 0 -1.516357 -1.984665 1.025817 33 1 0 -0.338581 1.115788 1.145165 34 1 0 -1.705196 0.377056 1.998911 35 1 0 -0.101488 -2.047713 -1.676999 36 1 0 -1.756174 -2.607108 -1.386130 37 1 0 -0.393839 -3.444403 -0.632659 38 1 0 -1.026776 1.259117 -1.300745 39 1 0 -2.679445 0.074485 -2.539662 40 1 0 -5.971762 -1.258689 0.891681 41 1 0 -5.066912 -0.258404 -3.176682 42 1 0 -3.653698 1.968015 2.354720 43 1 0 3.073737 -1.158492 3.221091 44 1 0 -3.098672 4.356347 -1.001246 45 1 0 5.086071 -0.769020 2.306746 46 1 0 3.137186 -0.299548 -1.477108 47 1 0 7.227868 -0.154962 1.291948 48 1 0 5.298149 0.315403 -2.512041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433329 0.000000 3 F 8.724057 4.673601 0.000000 4 O 4.518683 4.240063 6.279772 0.000000 5 N 4.941242 3.369764 6.040001 2.975038 0.000000 6 N 2.557698 5.337469 8.666626 3.075642 4.858795 7 N 5.852304 4.488324 6.283995 2.841169 1.350205 8 N 7.008626 4.511427 5.880393 4.799396 2.183564 9 N 9.328493 12.824349 15.686366 9.475054 11.222459 10 C 3.786676 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119207 6.344859 2.384907 3.809207 12 C 3.543413 2.883929 6.361717 2.398239 1.445137 13 C 4.970100 2.361557 4.124099 2.411432 2.822548 14 C 3.954056 4.140966 6.358525 2.807210 4.993334 15 C 1.743271 4.157597 7.805693 2.977140 4.290720 16 C 5.210170 1.351983 3.580556 3.719848 3.282632 17 C 6.197015 3.606257 3.605016 2.741938 3.624531 18 C 2.533473 6.251726 9.921506 4.310579 5.664767 19 C 6.520920 2.334081 2.340032 4.850403 4.315309 20 C 7.351540 4.101266 2.349995 4.127285 4.583662 21 C 5.785917 3.399283 5.780884 4.212634 1.338865 22 C 1.710317 5.996447 10.105890 5.029186 5.791515 23 C 7.462304 3.583567 1.340227 4.976945 4.846976 24 C 3.971408 7.626052 11.066760 5.110327 6.666029 25 C 6.972053 4.996905 6.157739 4.057084 2.083992 26 C 4.692399 8.702031 12.365265 6.453795 7.744238 27 C 4.963129 8.060523 11.000140 4.866641 6.835855 28 C 6.063434 9.975103 13.459789 7.382103 8.796652 29 C 6.277310 9.418765 12.211696 6.037191 8.005520 30 C 6.748423 10.301422 13.394022 7.206545 8.917219 31 C 8.171207 11.689762 14.646527 8.435399 10.172156 32 H 2.788452 2.392102 6.060857 3.295996 4.032916 33 H 3.236881 3.872028 7.397233 2.524681 2.072517 34 H 3.184698 2.297466 6.429565 3.339570 2.055345 35 H 4.386791 4.974481 6.910333 2.510428 5.181397 36 H 4.820702 3.960297 5.425580 3.092555 5.111947 37 H 3.909459 4.667694 7.042289 3.831218 5.900321 38 H 5.131462 4.526934 6.302804 0.971615 2.522106 39 H 6.390508 4.478957 4.486537 2.329438 3.892301 40 H 6.938948 2.573578 2.603267 5.817682 4.983137 41 H 8.298890 5.180633 2.589078 4.749570 5.408205 42 H 5.648175 2.990746 5.848358 4.863897 2.123798 43 H 2.442510 6.799903 11.062935 6.058445 6.586815 44 H 7.925283 5.990188 6.566780 4.655634 3.121579 45 H 4.421381 8.664838 12.603450 6.928606 7.922223 46 H 4.892384 7.452158 10.081972 3.978061 6.234059 47 H 6.760360 10.823925 14.448649 8.405968 9.670342 48 H 7.097902 9.901131 12.328054 6.218717 8.363176 6 7 8 9 10 6 N 0.000000 7 N 5.203945 0.000000 8 N 7.028496 2.251491 0.000000 9 N 7.589584 10.927018 13.014350 0.000000 10 C 3.206147 2.955337 4.401939 10.344135 0.000000 11 C 2.479790 4.452506 5.824842 10.010160 1.553489 12 C 3.578269 2.420356 3.594054 10.432270 1.543457 13 C 4.636122 3.281041 4.147216 11.760309 1.526419 14 C 2.980714 5.377087 6.881303 10.012109 2.539391 15 C 1.295247 4.924603 6.456274 8.845374 2.526140 16 C 5.505316 4.074042 4.245519 12.877017 2.557949 17 C 5.434130 3.598496 4.517706 12.113546 2.540575 18 C 1.375802 6.064804 7.816791 6.845027 4.389792 19 C 6.826846 4.960200 4.705558 14.159860 3.846171 20 C 6.768922 4.565593 4.953608 13.457452 3.829727 21 C 6.083336 2.197314 1.321087 12.483831 3.520768 22 C 2.309349 6.452583 7.902806 7.752271 4.739258 23 C 7.345161 5.140496 5.021274 14.397312 4.310281 24 C 2.448498 6.838570 8.750972 5.378752 5.505855 25 C 6.509543 1.320303 1.352110 12.077347 4.057656 26 C 3.734539 7.966586 9.785694 4.820136 6.773435 27 C 2.820549 6.749076 8.844152 4.820511 5.594548 28 C 4.865293 8.865981 10.773609 3.501916 7.877831 29 C 4.202002 7.785619 9.922919 3.501749 6.886130 30 C 5.056044 8.788453 10.840397 2.586257 7.930787 31 C 6.448512 9.941869 12.019417 1.159565 9.250565 32 H 3.318611 4.916898 5.905595 10.905046 2.132823 33 H 3.017990 2.715250 4.196055 9.464791 2.150606 34 H 3.977832 3.295395 3.911182 11.034066 2.194111 35 H 2.727899 5.317445 7.084591 9.207610 2.809714 36 H 4.013348 5.451994 6.765727 10.959747 2.750786 37 H 3.219176 6.383881 7.831075 10.051025 3.485418 38 H 3.790114 2.022813 4.123749 9.716730 1.926986 39 H 5.191686 3.547347 4.891009 11.394886 2.708207 40 H 7.568733 5.763564 5.187622 15.010906 4.704396 41 H 7.498570 5.172828 5.592611 13.845841 4.699420 42 H 6.386831 3.221634 2.148615 13.041017 3.915780 43 H 3.348707 7.281868 8.626956 7.722483 5.747014 44 H 7.239596 2.096558 2.144263 12.325201 4.891238 45 H 4.094903 8.304197 9.957439 5.620080 7.044896 46 H 2.438930 6.065454 8.218330 5.636988 4.838820 47 H 5.828507 9.780691 11.619509 3.483766 8.844240 48 H 4.828559 7.985197 10.187629 3.483555 7.229778 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876369 3.848210 2.482215 0.000000 16 C 3.166333 3.065128 1.390048 3.838911 4.483979 17 C 3.538413 3.649102 1.392205 3.573090 4.871400 18 C 3.659982 4.400708 5.861056 4.259192 2.213810 19 C 4.436999 4.368967 2.443189 4.850103 5.816289 20 C 4.712469 4.803968 2.431742 4.633039 6.126272 21 C 4.793239 2.523257 3.432148 5.994424 5.376859 22 C 3.901949 4.473681 6.137173 4.769686 2.429282 23 C 5.049913 5.066339 2.783879 5.155920 6.497111 24 C 4.919831 5.544264 6.993914 5.289856 3.574052 25 C 5.581897 3.464025 3.998325 6.491619 6.157094 26 C 6.148097 6.641941 8.275851 6.581873 4.716047 27 C 5.193691 5.855456 7.017824 5.293090 4.109097 28 C 7.334740 7.787308 9.377832 7.640343 5.960093 29 C 6.552059 7.125975 8.283758 6.557443 5.490805 30 C 7.512323 8.003204 9.385693 7.633653 6.287949 31 C 8.884024 9.332719 10.683519 8.931523 7.696377 32 H 1.090418 2.802156 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715768 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517202 1.086993 2.720286 36 H 2.163796 4.222179 2.678755 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727180 38 H 3.217848 2.427977 2.676907 3.756161 3.736627 39 H 3.718248 3.897210 2.125164 3.560884 4.885705 40 H 5.153941 5.039861 3.415770 5.640878 6.466007 41 H 5.587625 5.716932 3.413997 5.323677 6.974748 42 H 4.944648 2.859099 3.758278 6.230450 5.516779 43 H 4.933408 5.329768 7.130534 5.814563 3.485205 44 H 6.436100 4.443670 4.779953 7.212147 7.011177 45 H 6.334650 6.773704 8.533675 6.910505 4.843368 46 H 4.539808 5.299854 6.186249 4.506506 3.702071 47 H 8.272112 8.666254 10.353257 8.623388 6.853538 48 H 7.012046 7.590491 8.540665 6.864753 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743584 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081322 2.420966 0.000000 21 C 3.410763 4.182229 6.836625 4.138281 4.804080 22 C 6.631729 7.218615 1.368576 7.985688 8.492372 23 C 2.357779 2.379790 8.595311 1.383275 1.382085 24 C 7.887984 7.715239 1.466499 9.231316 9.083534 25 C 4.525748 4.135594 7.347427 5.119583 4.766212 26 C 9.090106 9.062559 2.502870 10.451025 10.430056 27 C 8.091860 7.500294 2.474428 9.379215 8.864527 28 C 10.282366 10.051921 3.768525 11.633223 11.429332 29 C 9.407719 8.662987 3.750568 10.676520 10.014213 30 C 10.429454 9.877679 4.258802 11.740379 11.245461 31 C 11.772328 11.092308 5.685474 13.067202 12.447918 32 H 2.762488 3.830823 4.305385 3.980709 4.797046 33 H 4.117810 4.453458 3.631025 5.440120 5.704011 34 H 2.948164 4.200768 4.651187 4.234479 5.202722 35 H 4.557806 3.782422 4.045016 5.573037 4.940557 36 H 3.381298 2.936638 5.318385 4.156245 3.786660 37 H 4.560112 4.568721 4.300795 5.513613 5.517174 38 H 3.949304 2.842512 4.895521 4.994756 4.151072 39 H 3.343298 1.079623 6.517513 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402921 41 H 3.828910 2.159413 8.837439 3.391502 1.079592 42 H 3.353272 4.695457 7.065877 4.017501 5.210538 43 H 7.544076 8.250249 2.210291 8.889718 9.512427 44 H 5.393283 4.648553 8.085354 5.858482 5.160755 45 H 9.206301 9.448631 2.733141 10.574208 10.794268 46 H 7.338301 6.552718 2.660252 8.577028 7.901283 47 H 11.206785 11.074443 4.640916 12.568387 12.452185 48 H 9.750315 8.750743 4.615147 10.960690 10.063710 21 22 23 24 25 21 C 0.000000 22 C 6.794388 0.000000 23 C 4.761454 8.801038 0.000000 24 C 7.896390 2.531834 9.738129 0.000000 25 C 2.087147 7.657205 5.202297 8.122592 0.000000 26 C 8.912078 3.017883 11.033334 1.399100 9.211249 27 C 8.141437 3.764932 9.692171 1.398722 8.031883 28 C 9.995395 4.397611 12.129750 2.417550 10.092126 29 C 9.312430 4.943823 10.918353 2.418299 9.023989 30 C 10.181092 5.202204 12.082099 2.792496 10.010453 31 C 11.436357 6.605427 13.347013 4.219188 11.123765 32 H 4.767353 4.221319 4.829449 5.677519 5.908325 33 H 3.238319 3.780987 6.088320 4.662046 3.880037 34 H 2.642336 4.406328 5.187479 5.937514 4.126717 35 H 6.316095 4.846446 5.701638 4.826106 6.494158 36 H 5.972472 5.788607 4.296701 6.344174 6.424800 37 H 6.863825 4.692738 5.909591 5.329502 7.510080 38 H 3.744423 5.590434 5.040338 5.599555 3.221471 39 H 4.668079 7.182957 3.362987 7.318931 4.213320 40 H 4.589984 8.502929 2.156410 9.959654 5.817693 41 H 5.635168 9.353995 2.137022 9.740783 5.274028 42 H 1.077115 6.822374 4.895910 8.238473 3.143559 43 H 7.510354 1.076282 9.768398 2.937898 8.441049 44 H 3.128021 8.504421 5.727346 8.732602 1.077061 45 H 9.000618 2.719324 11.276730 2.156613 9.518020 46 H 7.565099 4.027249 8.792098 2.139464 7.353584 47 H 10.826387 5.055489 13.115524 3.397027 10.980843 48 H 9.686192 5.882189 11.069562 3.398077 9.185380 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798947 6.118262 8.060072 7.492662 8.367446 33 H 5.702916 5.015991 6.812697 6.247202 7.051839 34 H 6.926219 6.456134 8.163883 7.768138 8.539961 35 H 6.178222 4.575627 7.103714 5.757310 6.927361 36 H 7.653982 6.268878 8.694853 7.498383 8.630580 37 H 6.517085 5.458959 7.590466 6.699580 7.673568 38 H 6.893251 5.304821 7.759313 6.383187 7.540488 39 H 8.694849 6.926401 9.576409 7.997069 9.269942 40 H 11.122620 10.212994 12.353204 11.537595 12.547780 41 H 11.112821 9.388734 12.037312 10.458698 11.743628 42 H 9.189190 8.637539 10.351385 9.863616 10.662738 43 H 2.908296 4.307744 4.241282 5.305486 5.281415 44 H 9.824067 8.502444 10.603613 9.386878 10.406255 45 H 1.080627 3.393992 2.125359 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.387000 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764173 0.000000 33 H 8.370100 3.318766 0.000000 34 H 9.909949 2.561308 1.772638 0.000000 35 H 8.162810 3.051400 4.246005 4.686545 0.000000 36 H 9.899765 2.502485 4.719849 4.512908 1.770738 37 H 8.970897 2.478190 4.894799 4.821657 1.768292 38 H 8.713340 4.021779 2.544923 3.482243 3.454396 39 H 10.416440 4.278494 4.487973 4.651812 3.448735 40 H 13.901043 4.516156 6.118424 4.701617 6.456066 41 H 12.881597 5.766057 6.551631 6.204168 5.486904 42 H 11.963983 4.685925 3.630333 2.540553 6.708131 43 H 6.614330 5.154683 4.596274 5.166221 5.904579 44 H 11.432313 6.842597 4.767222 5.174695 7.102939 45 H 4.570286 6.834517 5.859063 6.894169 6.664537 46 H 4.584600 5.546144 4.578258 5.999097 3.685790 47 H 2.667719 8.937567 7.673819 8.976774 8.131212 48 H 2.667346 8.015251 6.766719 8.330626 5.952957 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935354 4.792709 0.000000 39 H 3.061700 4.609038 2.381089 0.000000 40 H 4.977734 6.181762 5.966487 4.938706 0.000000 41 H 4.436606 6.201634 4.705816 2.493313 4.286128 42 H 6.206956 6.988948 4.556938 5.337565 4.233854 43 H 6.830301 5.665763 6.565520 8.234416 9.341159 44 H 7.102122 8.264604 3.738353 4.569116 6.585320 45 H 7.989507 6.769578 7.382021 9.192519 11.158757 46 H 5.410922 4.803264 4.449621 5.924704 9.460657 47 H 9.690105 8.521441 8.767031 10.624911 13.251742 48 H 7.718304 7.075800 6.508649 7.981279 11.877456 41 42 43 44 45 41 H 0.000000 42 H 6.127848 0.000000 43 H 10.392874 7.468871 0.000000 44 H 5.468309 4.156283 9.291943 0.000000 45 H 11.550402 9.158451 2.244371 10.207949 0.000000 46 H 8.378393 8.120397 4.776493 7.796777 4.282068 47 H 13.082086 11.137549 4.688866 11.499917 2.448301 48 H 10.402187 10.322405 6.323699 9.440250 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473664 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900734 0.0620333 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4071277975 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3673115972 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000004 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2239 2119. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000662 -0.000003542 -0.000001916 2 9 0.000000398 -0.000003318 -0.000000895 3 9 0.000000166 0.000000013 -0.000000498 4 8 -0.000000168 0.000001276 0.000000678 5 7 -0.000000509 -0.000001880 0.000003207 6 7 0.000000405 0.000000032 -0.000001326 7 7 -0.000000707 -0.000000191 0.000003891 8 7 -0.000001065 -0.000002505 0.000004953 9 7 -0.000000333 0.000004832 0.000000333 10 6 0.000000036 -0.000000254 -0.000000074 11 6 0.000000372 -0.000000573 -0.000001823 12 6 -0.000000266 -0.000001829 0.000001231 13 6 -0.000000003 -0.000000240 -0.000000045 14 6 0.000000631 0.000001001 -0.000003131 15 6 0.000000544 -0.000000824 -0.000001762 16 6 0.000000106 -0.000001797 -0.000000503 17 6 -0.000000119 0.000001416 0.000000119 18 6 0.000000228 -0.000000747 -0.000001551 19 6 0.000000441 -0.000001689 -0.000000616 20 6 -0.000000162 0.000001504 0.000000009 21 6 -0.000000572 -0.000002595 0.000003594 22 6 0.000000507 -0.000002260 -0.000001691 23 6 -0.000000013 -0.000000074 -0.000000428 24 6 0.000000152 0.000000466 -0.000000991 25 6 -0.000001204 -0.000000277 0.000005364 26 6 0.000000182 -0.000000191 -0.000000989 27 6 -0.000000001 0.000002328 -0.000000639 28 6 0.000000157 0.000000928 -0.000000641 29 6 -0.000000253 0.000003419 -0.000000222 30 6 -0.000000101 0.000002757 -0.000000389 31 6 -0.000000404 0.000003876 0.000000153 32 1 0.000000637 -0.000001806 -0.000002404 33 1 -0.000000231 -0.000001615 0.000001651 34 1 0.000000052 -0.000003149 0.000000776 35 1 0.000000424 0.000002194 -0.000002580 36 1 0.000000606 0.000001343 -0.000003169 37 1 0.000000904 0.000000730 -0.000004412 38 1 -0.000000528 0.000001431 0.000001937 39 1 -0.000000270 0.000002612 0.000000460 40 1 0.000000398 -0.000002921 -0.000001037 41 1 -0.000000235 0.000002770 0.000000215 42 1 -0.000000308 -0.000004153 0.000003040 43 1 0.000000607 -0.000003380 -0.000001633 44 1 -0.000001353 0.000000383 0.000006227 45 1 0.000000410 -0.000001578 -0.000001336 46 1 -0.000000014 0.000002847 -0.000000517 47 1 0.000000133 0.000000387 -0.000000699 48 1 -0.000000343 0.000004841 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006227 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000060 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 3.46D-11 DEPred=-3.50D-11 R=-9.88D-01 Trust test=-9.88D-01 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-7.96566895D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48405 0.51595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003114 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 -0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 0.00000 2.63089 R26 2.05412 0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 -0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 -0.00000 0.00000 -0.00000 2.11709 A38 2.17922 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 0.00000 -0.00000 0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 -0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 -0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 -0.00000 -0.00000 3.13147 D13 1.97097 -0.00000 -0.00001 -0.00000 -0.00001 1.97096 D14 -2.23645 0.00000 -0.00001 -0.00000 -0.00001 -2.23646 D15 -0.16931 -0.00000 -0.00001 -0.00000 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00000 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00000 0.00001 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D21 3.13134 -0.00000 -0.00000 -0.00000 -0.00000 3.13134 D22 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D23 -3.13918 0.00000 -0.00000 0.00000 -0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 -0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00811 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 -0.00000 1.21776 D36 1.16959 0.00000 -0.00000 -0.00000 -0.00000 1.16959 D37 -2.95882 0.00000 -0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 -0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 -0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84484 -0.00000 -0.00001 0.00000 -0.00001 1.84483 D64 -1.29073 -0.00000 -0.00001 -0.00000 -0.00001 -1.29073 D65 -2.27491 -0.00000 -0.00001 0.00000 -0.00001 -2.27492 D66 0.87271 -0.00000 -0.00001 -0.00000 -0.00001 0.87270 D67 -0.18637 -0.00000 -0.00001 -0.00000 -0.00001 -0.18638 D68 2.96125 -0.00000 -0.00001 -0.00000 -0.00001 2.96125 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 -0.00000 -0.00000 3.13577 D78 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 -0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13942 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.06996 -0.00000 -0.00004 0.00000 -0.00004 -3.07000 D90 0.07133 -0.00000 -0.00004 0.00000 -0.00004 0.07129 D91 0.07363 -0.00000 -0.00005 0.00000 -0.00005 0.07358 D92 -3.06826 -0.00000 -0.00005 0.00000 -0.00005 -3.06831 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13958 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00001 0.00000 -0.00001 0.00740 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13389 -0.00000 -0.00001 0.00000 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 -0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.032030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564432 2.599784 2 9 0 -3.557544 -0.955187 1.729971 3 9 0 -6.923252 -0.957187 -1.512644 4 8 0 -0.782794 0.323008 -1.210286 5 7 0 -2.190473 1.985945 0.815530 6 7 0 1.565188 -1.041341 0.233713 7 7 0 -1.982636 2.729247 -0.292332 8 7 0 -3.806291 3.454639 0.810981 9 7 0 8.666995 0.761051 -1.745557 10 6 0 -1.503976 -0.181572 -0.113329 11 6 0 -0.863020 -1.542983 0.272758 12 6 0 -1.380917 0.814009 1.059673 13 6 0 -2.968597 -0.394086 -0.487066 14 6 0 -0.774504 -2.470720 -0.935627 15 6 0 0.493436 -1.360964 0.887053 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407205 -0.213352 -1.795957 18 6 0 2.658349 -0.932583 1.061964 19 6 0 -5.260547 -0.969035 0.133874 20 6 0 -4.733947 -0.399459 -2.159454 21 6 0 -3.286274 2.421632 1.449532 22 6 0 2.399023 -1.179761 2.382817 23 6 0 -5.637142 -0.774507 -1.182859 24 6 0 3.955750 -0.572924 0.480573 25 6 0 -2.976680 3.597025 -0.247165 26 6 0 5.120969 -0.528753 1.253745 27 6 0 4.036971 -0.265405 -0.881506 28 6 0 6.333029 -0.185334 0.687623 29 6 0 5.244333 0.078635 -1.459324 30 6 0 6.401069 0.120851 -0.675771 31 6 0 7.651081 0.474204 -1.265737 32 1 0 -1.516354 -1.984668 1.025805 33 1 0 -0.338586 1.115787 1.145174 34 1 0 -1.705200 0.377047 1.998915 35 1 0 -0.101485 -2.047695 -1.677010 36 1 0 -1.756171 -2.607093 -1.386146 37 1 0 -0.393835 -3.444393 -0.632681 38 1 0 -1.026779 1.259132 -1.300734 39 1 0 -2.679450 0.074509 -2.539658 40 1 0 -5.971760 -1.258706 0.891674 41 1 0 -5.066916 -0.258380 -3.176679 42 1 0 -3.653712 1.967995 2.354728 43 1 0 3.073735 -1.158484 3.221086 44 1 0 -3.098683 4.356353 -1.001218 45 1 0 5.086052 -0.768918 2.306767 46 1 0 3.137212 -0.299646 -1.477135 47 1 0 7.227854 -0.154876 1.291970 48 1 0 5.298179 0.315292 -2.512066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433324 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518678 4.240063 6.279773 0.000000 5 N 4.941233 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666629 3.075646 4.858803 7 N 5.852294 4.488329 6.283999 2.841170 1.350205 8 N 7.008617 4.511428 5.880382 4.799393 2.183564 9 N 9.328493 12.824358 15.686376 9.475068 11.222485 10 C 3.786671 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543405 2.883931 6.361716 2.398238 1.445137 13 C 4.970097 2.361557 4.124099 2.411432 2.822549 14 C 3.954060 4.140963 6.358525 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977139 4.290721 16 C 5.210166 1.351983 3.580555 3.719849 3.282635 17 C 6.197013 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251726 9.921506 4.310579 5.664769 19 C 6.520917 2.334081 2.340032 4.850404 4.315311 20 C 7.351538 4.101266 2.349995 4.127286 4.583660 21 C 5.785909 3.399285 5.780875 4.212632 1.338865 22 C 1.710317 5.996444 10.105888 5.029182 5.791508 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626055 11.066764 5.110332 6.666038 25 C 6.972043 4.996910 6.157737 4.057083 2.083992 26 C 4.692397 8.702025 12.365263 6.453787 7.744219 27 C 4.963130 8.060538 11.000154 4.866668 6.835903 28 C 6.063433 9.975099 13.459789 7.382100 8.796641 29 C 6.277311 9.418781 12.211711 6.037217 8.005569 30 C 6.748423 10.301428 13.394030 7.206556 8.917239 31 C 8.171207 11.689770 14.646537 8.435412 10.172179 32 H 2.788453 2.392099 6.060857 3.295996 4.032917 33 H 3.236871 3.872030 7.397232 2.524681 2.072517 34 H 3.184689 2.297468 6.429565 3.339570 2.055345 35 H 4.386793 4.974479 6.910335 2.510428 5.181398 36 H 4.820705 3.960294 5.425580 3.092553 5.111946 37 H 3.909467 4.667690 7.042288 3.831218 5.900321 38 H 5.131454 4.526936 6.302806 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938945 2.573578 2.603267 5.817683 4.983140 41 H 8.298889 5.180633 2.589078 4.749571 5.408203 42 H 5.648168 2.990746 5.848346 4.863895 2.123798 43 H 2.442510 6.799899 11.062933 6.058440 6.586807 44 H 7.925273 5.990192 6.566779 4.655633 3.121579 45 H 4.421379 8.664823 12.603442 6.928587 7.922177 46 H 4.892388 7.452183 10.081992 3.978109 6.234138 47 H 6.760358 10.823916 14.448645 8.405958 9.670315 48 H 7.097904 9.901153 12.328075 6.218756 8.363247 6 7 8 9 10 6 N 0.000000 7 N 5.203952 0.000000 8 N 7.028504 2.251491 0.000000 9 N 7.589585 10.927045 13.014384 0.000000 10 C 3.206152 2.955339 4.401936 10.344147 0.000000 11 C 2.479790 4.452507 5.824840 10.010163 1.553489 12 C 3.578277 2.420356 3.594054 10.432289 1.543457 13 C 4.636126 3.281044 4.147210 11.760321 1.526419 14 C 2.980711 5.377088 6.881298 10.012105 2.539391 15 C 1.295247 4.924603 6.456274 8.845375 2.526140 16 C 5.505318 4.074048 4.245515 12.877028 2.557949 17 C 5.434134 3.598496 4.517694 12.113560 2.540576 18 C 1.375802 6.064805 7.816795 6.845028 4.389793 19 C 6.826848 4.960206 4.705553 14.159870 3.846171 20 C 6.768926 4.565595 4.953595 13.457465 3.829727 21 C 6.083344 2.197314 1.321087 12.483860 3.520766 22 C 2.309349 6.452574 7.902801 7.752271 4.739255 23 C 7.345164 5.140500 5.021264 14.397323 4.310281 24 C 2.448498 6.838578 8.750984 5.378752 5.505859 25 C 6.509550 1.320303 1.352110 12.077380 4.057655 26 C 3.734541 7.966563 9.785675 4.820136 6.773428 27 C 2.820550 6.749129 8.844207 4.820511 5.594570 28 C 4.865295 8.865968 10.773599 3.501916 7.877829 29 C 4.202003 7.785672 9.922977 3.501749 6.886151 30 C 5.056046 8.788473 10.840423 2.586257 7.930797 31 C 6.448514 9.941894 12.019448 1.159565 9.250576 32 H 3.318610 4.916900 5.905593 10.905046 2.132824 33 H 3.018000 2.715249 4.196057 9.464812 2.150606 34 H 3.977839 3.295395 3.911182 11.034082 2.194111 35 H 2.727895 5.317447 7.084587 9.207606 2.809715 36 H 4.013346 5.451995 6.765720 10.959743 2.750785 37 H 3.219171 6.383883 7.831070 10.051015 3.485418 38 H 3.790118 2.022814 4.123746 9.716749 1.926986 39 H 5.191691 3.547345 4.890996 11.394900 2.708207 40 H 7.568734 5.763571 5.187619 15.010915 4.704396 41 H 7.498574 5.172829 5.592595 13.845854 4.699421 42 H 6.386839 3.221634 2.148615 13.041046 3.915776 43 H 3.348707 7.281858 8.626951 7.722482 5.747010 44 H 7.239603 2.096557 2.144263 12.325235 4.891237 45 H 4.094906 8.304146 9.957389 5.620079 7.044879 46 H 2.438929 6.065542 8.218417 5.636988 4.838857 47 H 5.828509 9.780659 11.619479 3.483766 8.844232 48 H 4.828559 7.985279 10.187715 3.483555 7.229808 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876369 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483979 17 C 3.538415 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400711 5.861057 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712471 4.803967 2.431742 4.633041 6.126274 21 C 4.793237 2.523257 3.432142 5.994421 5.376859 22 C 3.901949 4.473676 6.137170 4.769688 2.429281 23 C 5.049913 5.066339 2.783879 5.155921 6.497111 24 C 4.919832 5.544272 6.993918 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148099 6.641927 8.275846 6.581883 4.716047 27 C 5.193692 5.855494 7.017842 5.293073 4.109098 28 C 7.334742 7.787301 9.377831 7.640350 5.960094 29 C 6.552061 7.126012 8.283777 6.557428 5.490806 30 C 7.512325 8.003220 9.385702 7.633650 6.287951 31 C 8.884026 9.332737 10.683530 8.931519 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893255 4.193747 3.015115 35 H 2.153199 4.161218 3.517203 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676908 3.756161 3.736625 39 H 3.718250 3.897209 2.125164 3.560889 4.885707 40 H 5.153940 5.039862 3.415770 5.640876 6.466006 41 H 5.587627 5.716930 3.413998 5.323680 6.974749 42 H 4.944646 2.859099 3.758271 6.230447 5.516780 43 H 4.933408 5.329761 7.130531 5.814565 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334653 6.773669 8.533661 6.910526 4.843370 46 H 4.539809 5.299916 6.186280 4.506475 3.702072 47 H 8.272114 8.666235 10.353250 8.623401 6.853538 48 H 7.012047 7.590544 8.540692 6.864729 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743586 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410760 4.182220 6.836629 4.138276 4.804070 22 C 6.631726 7.218614 1.368576 7.985685 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887987 7.715244 1.466499 9.231318 9.083538 25 C 4.525750 4.135588 7.347429 5.119584 4.766206 26 C 9.090100 9.062556 2.502870 10.451021 10.430053 27 C 8.091876 7.500312 2.474429 9.379229 8.864543 28 C 10.282363 10.051921 3.768525 11.633221 11.429333 29 C 9.407736 8.663007 3.750569 10.676535 10.014231 30 C 10.429462 9.877689 4.258802 11.740386 11.245471 31 C 11.772337 11.092320 5.685474 13.067211 12.447929 32 H 2.762487 3.830825 4.305385 3.980708 4.797048 33 H 4.117811 4.453458 3.631028 5.440120 5.704010 34 H 2.948164 4.200767 4.651190 4.234478 5.202721 35 H 4.557805 3.782426 4.045014 5.573037 4.940561 36 H 3.381296 2.936640 5.318384 4.156243 3.786662 37 H 4.560109 4.568723 4.300795 5.513610 5.517176 38 H 3.949306 2.842514 4.895521 4.994759 4.151074 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353266 4.695447 7.065882 4.017493 5.210526 43 H 7.544073 8.250247 2.210291 8.889715 9.512425 44 H 5.393285 4.648548 8.085356 5.858484 5.160750 45 H 9.206287 9.448620 2.733142 10.574197 10.794259 46 H 7.338327 6.552747 2.660253 8.577050 7.901308 47 H 11.206778 11.074438 4.640916 12.568381 12.452182 48 H 9.750339 8.750771 4.615147 10.960712 10.063735 21 22 23 24 25 21 C 0.000000 22 C 6.794384 0.000000 23 C 4.761446 8.801036 0.000000 24 C 7.896401 2.531834 9.738132 0.000000 25 C 2.087146 7.657198 5.202295 8.122602 0.000000 26 C 8.912061 3.017881 11.033331 1.399100 9.211226 27 C 8.141487 3.764933 9.692185 1.398722 8.031939 28 C 9.995387 4.397609 12.129749 2.417550 10.092113 29 C 9.312482 4.943824 10.918369 2.418300 9.024048 30 C 10.181115 5.202204 12.082108 2.792497 10.010477 31 C 11.436384 6.605427 13.347023 4.219188 11.123794 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780980 6.088320 4.662056 3.880037 34 H 2.642336 4.406323 5.187478 5.937522 4.126717 35 H 6.316093 4.846448 5.701640 4.826103 6.494157 36 H 5.972467 5.788609 4.296701 6.344172 6.424796 37 H 6.863822 4.692744 5.909590 5.329499 7.510078 38 H 3.744421 5.590426 5.040340 5.599560 3.221470 39 H 4.668068 7.182955 3.362987 7.318937 4.213311 40 H 4.589981 8.502926 2.156410 9.959657 5.817696 41 H 5.635156 9.353994 2.137023 9.740787 5.274021 42 H 1.077115 6.822372 4.895899 8.238485 3.143558 43 H 7.510349 1.076282 9.768396 2.937898 8.441040 44 H 3.128021 8.504412 5.727345 8.732611 1.077061 45 H 9.000572 2.719320 11.276720 2.156613 9.517966 46 H 7.565177 4.027252 8.792121 2.139464 7.353676 47 H 10.826361 5.055486 13.115519 3.397027 10.980810 48 H 9.686266 5.882191 11.069585 3.398077 9.185469 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060073 7.492661 8.367446 33 H 5.702898 5.016037 6.812688 6.247246 7.051857 34 H 6.926207 6.456167 8.163877 7.768170 8.539975 35 H 6.178231 4.575609 7.103721 5.757294 6.927357 36 H 7.653991 6.268863 8.694859 7.498369 8.630577 37 H 6.517102 5.458930 7.590478 6.699552 7.673561 38 H 6.893236 5.304859 7.759305 6.383225 7.540503 39 H 8.694847 6.926421 9.576410 7.997091 9.269953 40 H 11.122615 10.213007 12.353202 11.537608 12.547787 41 H 11.112820 9.388750 12.037314 10.458716 11.743638 42 H 9.189175 8.637585 10.351379 9.863663 10.662761 43 H 2.908292 4.307746 4.241279 5.305487 5.281415 44 H 9.824042 8.502502 10.603598 9.386940 10.406280 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370120 3.318766 0.000000 34 H 9.909964 2.561309 1.772637 0.000000 35 H 8.162806 3.051400 4.246006 4.686545 0.000000 36 H 9.899761 2.502486 4.719849 4.512907 1.770738 37 H 8.970888 2.478189 4.894800 4.821657 1.768292 38 H 8.713357 4.021779 2.544921 3.482242 3.454397 39 H 10.416453 4.278497 4.487972 4.651811 3.448741 40 H 13.901050 4.516155 6.118425 4.701617 6.456065 41 H 12.881609 5.766059 6.551630 6.204167 5.486909 42 H 11.964009 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154683 4.596266 5.166215 5.904580 44 H 11.432344 6.842597 4.767221 5.174695 7.102938 45 H 4.570285 6.834521 5.859020 6.894136 6.664555 46 H 4.584599 5.546142 4.578333 5.999150 3.685754 47 H 2.667719 8.937570 7.673796 8.976757 8.131225 48 H 2.667346 8.015249 6.766781 8.330671 5.952932 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061703 4.609042 2.381089 0.000000 40 H 4.977731 6.181758 5.966490 4.938706 0.000000 41 H 4.436609 6.201637 4.705818 2.493313 4.286128 42 H 6.206950 6.988944 4.556935 5.337554 4.233848 43 H 6.830303 5.665769 6.565511 8.234415 9.341156 44 H 7.102119 8.264602 3.738352 4.569107 6.585324 45 H 7.989525 6.769615 7.381989 9.192509 11.158745 46 H 5.410895 4.803210 4.449688 5.924736 9.460678 47 H 9.690117 8.521464 8.767011 10.624907 13.251735 48 H 7.718282 7.075757 6.508706 7.981309 11.877476 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392872 7.468868 0.000000 44 H 5.468302 4.156283 9.291934 0.000000 45 H 11.550394 9.158410 2.244362 10.207892 0.000000 46 H 8.378417 8.120469 4.776496 7.796872 4.282069 47 H 13.082083 11.137526 4.688861 11.499881 2.448300 48 H 10.402212 10.322473 6.323701 9.440346 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067844636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669682605 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2993 2430. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2799 2623. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000665 -0.000003251 -0.000002024 2 9 0.000000416 -0.000003352 -0.000000766 3 9 0.000000131 0.000000010 -0.000000516 4 8 -0.000000239 0.000001387 0.000000628 5 7 -0.000000384 -0.000001746 0.000002852 6 7 0.000000332 0.000000150 -0.000001393 7 7 -0.000000904 -0.000000157 0.000003974 8 7 -0.000000929 -0.000002087 0.000004984 9 7 -0.000000403 0.000004831 0.000000369 10 6 0.000000026 -0.000000288 0.000000018 11 6 0.000000442 -0.000000606 -0.000001821 12 6 -0.000000174 -0.000001816 0.000001335 13 6 0.000000085 -0.000000199 -0.000000157 14 6 0.000000595 0.000001004 -0.000003085 15 6 0.000000394 -0.000001064 -0.000001719 16 6 0.000000218 -0.000001731 -0.000000565 17 6 -0.000000159 0.000001399 0.000000126 18 6 0.000000381 -0.000000653 -0.000001293 19 6 0.000000218 -0.000001707 -0.000000707 20 6 -0.000000102 0.000001497 0.000000053 21 6 -0.000000670 -0.000002876 0.000003681 22 6 0.000000537 -0.000002478 -0.000001722 23 6 0.000000104 -0.000000050 -0.000000425 24 6 0.000000144 0.000000480 -0.000000959 25 6 -0.000001094 -0.000000617 0.000005245 26 6 0.000000246 -0.000000194 -0.000001068 27 6 -0.000000053 0.000002334 -0.000000555 28 6 0.000000077 0.000000893 -0.000000661 29 6 -0.000000209 0.000003464 -0.000000257 30 6 -0.000000111 0.000002732 -0.000000219 31 6 -0.000000240 0.000003900 0.000000053 32 1 0.000000639 -0.000001811 -0.000002383 33 1 -0.000000251 -0.000001631 0.000001650 34 1 0.000000033 -0.000003172 0.000000809 35 1 0.000000425 0.000002206 -0.000002601 36 1 0.000000596 0.000001333 -0.000003188 37 1 0.000000912 0.000000721 -0.000004422 38 1 -0.000000509 0.000001428 0.000001903 39 1 -0.000000278 0.000002601 0.000000479 40 1 0.000000417 -0.000002919 -0.000001006 41 1 -0.000000234 0.000002760 0.000000250 42 1 -0.000000407 -0.000004228 0.000003140 43 1 0.000000585 -0.000003409 -0.000001695 44 1 -0.000001373 0.000000414 0.000006233 45 1 0.000000400 -0.000001614 -0.000001346 46 1 -0.000000075 0.000002872 -0.000000558 47 1 0.000000121 0.000000359 -0.000000732 48 1 -0.000000343 0.000004879 0.000000058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006233 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000018 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 2.59D-11 DEPred=-3.03D-11 R=-8.55D-01 Trust test=-8.55D-01 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-2.93643511D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 0.00000 0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 D64 -1.29073 0.00000 0.00000 0.00000 0.00000 -1.29073 D65 -2.27492 0.00000 0.00000 0.00000 0.00000 -2.27491 D66 0.87270 0.00000 0.00000 0.00000 0.00000 0.87271 D67 -0.18638 0.00000 0.00000 0.00000 0.00000 -0.18637 D68 2.96125 0.00000 0.00000 0.00000 0.00000 2.96125 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13577 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07000 0.00000 0.00000 0.00001 0.00001 -3.06999 D90 0.07129 0.00000 0.00000 0.00001 0.00001 0.07131 D91 0.07358 0.00000 0.00000 0.00002 0.00002 0.07360 D92 -3.06831 0.00000 0.00000 0.00002 0.00002 -3.06829 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.195901D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564435 2.599787 2 9 0 -3.557545 -0.955181 1.729973 3 9 0 -6.923252 -0.957186 -1.512643 4 8 0 -0.782793 0.323002 -1.210288 5 7 0 -2.190469 1.985945 0.815525 6 7 0 1.565186 -1.041343 0.233716 7 7 0 -1.982632 2.729244 -0.292340 8 7 0 -3.806284 3.454644 0.810973 9 7 0 8.666989 0.761065 -1.745557 10 6 0 -1.503975 -0.181575 -0.113330 11 6 0 -0.863021 -1.542985 0.272761 12 6 0 -1.380914 0.814009 1.059671 13 6 0 -2.968596 -0.394088 -0.487066 14 6 0 -0.774505 -2.470726 -0.935622 15 6 0 0.493435 -1.360967 0.887056 16 6 0 -3.929607 -0.773099 0.443010 17 6 0 -3.407204 -0.213358 -1.795957 18 6 0 2.658348 -0.932585 1.061966 19 6 0 -5.260548 -0.969031 0.133876 20 6 0 -4.733947 -0.399463 -2.159453 21 6 0 -3.286268 2.421637 1.449527 22 6 0 2.399023 -1.179765 2.382819 23 6 0 -5.637142 -0.774506 -1.182857 24 6 0 3.955748 -0.572924 0.480575 25 6 0 -2.976673 3.597025 -0.247174 26 6 0 5.120971 -0.528771 1.253741 27 6 0 4.036964 -0.265385 -0.881500 28 6 0 6.333030 -0.185348 0.687620 29 6 0 5.244325 0.078659 -1.459318 30 6 0 6.401065 0.120858 -0.675770 31 6 0 7.651076 0.474215 -1.265736 32 1 0 -1.516356 -1.984668 1.025809 33 1 0 -0.338584 1.115786 1.145171 34 1 0 -1.705199 0.377050 1.998914 35 1 0 -0.101486 -2.047703 -1.677006 36 1 0 -1.756172 -2.607099 -1.386141 37 1 0 -0.393838 -3.444398 -0.632673 38 1 0 -1.026777 1.259125 -1.300738 39 1 0 -2.679448 0.074501 -2.539659 40 1 0 -5.971761 -1.258699 0.891677 41 1 0 -5.066915 -0.258387 -3.176680 42 1 0 -3.653706 1.968003 2.354724 43 1 0 3.073736 -1.158488 3.221088 44 1 0 -3.098676 4.356350 -1.001229 45 1 0 5.086058 -0.768953 2.306760 46 1 0 3.137202 -0.299613 -1.477126 47 1 0 7.227858 -0.154904 1.291963 48 1 0 5.298167 0.315332 -2.512057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433326 0.000000 3 F 8.724056 4.673601 0.000000 4 O 4.518680 4.240064 6.279773 0.000000 5 N 4.941237 3.369768 6.040002 2.975038 0.000000 6 N 2.557699 5.337470 8.666628 3.075644 4.858799 7 N 5.852298 4.488328 6.283998 2.841169 1.350205 8 N 7.008621 4.511429 5.880385 4.799393 2.183564 9 N 9.328493 12.824353 15.686372 9.475061 11.222472 10 C 3.786673 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543408 2.883931 6.361716 2.398239 1.445137 13 C 4.970098 2.361557 4.124099 2.411432 2.822549 14 C 3.954058 4.140964 6.358525 2.807210 4.993334 15 C 1.743271 4.157597 7.805693 2.977139 4.290720 16 C 5.210167 1.351983 3.580555 3.719849 3.282635 17 C 6.197014 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251725 9.921506 4.310579 5.664767 19 C 6.520918 2.334081 2.340032 4.850404 4.315311 20 C 7.351539 4.101266 2.349995 4.127286 4.583661 21 C 5.785912 3.399285 5.780878 4.212632 1.338865 22 C 1.710317 5.996445 10.105889 5.029183 5.791509 23 C 7.462303 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626054 11.066762 5.110330 6.666033 25 C 6.972047 4.996909 6.157738 4.057083 2.083992 26 C 4.692398 8.702026 12.365263 6.453788 7.744223 27 C 4.963130 8.060532 11.000148 4.866657 6.835884 28 C 6.063434 9.975099 13.459788 7.382100 8.796642 29 C 6.277310 9.418774 12.211705 6.037206 8.005549 30 C 6.748423 10.301425 13.394027 7.206551 8.917229 31 C 8.171207 11.689766 14.646532 8.435406 10.172167 32 H 2.788453 2.392100 6.060857 3.295996 4.032917 33 H 3.236875 3.872029 7.397232 2.524681 2.072517 34 H 3.184693 2.297467 6.429564 3.339570 2.055345 35 H 4.386792 4.974480 6.910336 2.510428 5.181398 36 H 4.820704 3.960295 5.425581 3.092553 5.111947 37 H 3.909464 4.667691 7.042288 3.831218 5.900321 38 H 5.131457 4.526936 6.302806 0.971615 2.522105 39 H 6.390507 4.478958 4.486537 2.329439 3.892298 40 H 6.938946 2.573578 2.603267 5.817682 4.983140 41 H 8.298890 5.180634 2.589078 4.749570 5.408203 42 H 5.648171 2.990747 5.848349 4.863895 2.123798 43 H 2.442510 6.799900 11.062933 6.058441 6.586809 44 H 7.925277 5.990192 6.566780 4.655633 3.121579 45 H 4.421380 8.664828 12.603444 6.928593 7.922191 46 H 4.892386 7.452174 10.081984 3.978091 6.234108 47 H 6.760359 10.823918 14.448646 8.405960 9.670321 48 H 7.097903 9.901144 12.328067 6.218741 8.363219 6 7 8 9 10 6 N 0.000000 7 N 5.203948 0.000000 8 N 7.028500 2.251491 0.000000 9 N 7.589585 10.927031 13.014367 0.000000 10 C 3.206150 2.955338 4.401937 10.344141 0.000000 11 C 2.479790 4.452506 5.824841 10.010162 1.553489 12 C 3.578273 2.420356 3.594054 10.432280 1.543457 13 C 4.636124 3.281043 4.147211 11.760315 1.526419 14 C 2.980712 5.377088 6.881300 10.012107 2.539391 15 C 1.295247 4.924602 6.456274 8.845375 2.526140 16 C 5.505317 4.074047 4.245517 12.877023 2.557949 17 C 5.434133 3.598496 4.517697 12.113554 2.540576 18 C 1.375802 6.064803 7.816792 6.845028 4.389792 19 C 6.826847 4.960205 4.705554 14.159865 3.846171 20 C 6.768925 4.565595 4.953598 13.457459 3.829727 21 C 6.083340 2.197314 1.321087 12.483846 3.520766 22 C 2.309349 6.452576 7.902802 7.752271 4.739256 23 C 7.345163 5.140499 5.021266 14.397319 4.310281 24 C 2.448498 6.838572 8.750978 5.378752 5.505857 25 C 6.509547 1.320303 1.352110 12.077363 4.057655 26 C 3.734540 7.966568 9.785679 4.820136 6.773430 27 C 2.820550 6.749107 8.844185 4.820511 5.594561 28 C 4.865294 8.865969 10.773599 3.501916 7.877829 29 C 4.202003 7.785650 9.922954 3.501749 6.886143 30 C 5.056045 8.788462 10.840410 2.586257 7.930792 31 C 6.448513 9.941880 12.019433 1.159565 9.250571 32 H 3.318611 4.916899 5.905594 10.905046 2.132824 33 H 3.017995 2.715250 4.196056 9.464802 2.150606 34 H 3.977836 3.295395 3.911182 11.034075 2.194111 35 H 2.727896 5.317446 7.084588 9.207607 2.809715 36 H 4.013347 5.451994 6.765722 10.959745 2.750785 37 H 3.219174 6.383882 7.831072 10.051020 3.485418 38 H 3.790116 2.022813 4.123746 9.716740 1.926986 39 H 5.191689 3.547346 4.890999 11.394894 2.708207 40 H 7.568734 5.763570 5.187620 15.010911 4.704396 41 H 7.498572 5.172829 5.592599 13.845849 4.699421 42 H 6.386836 3.221634 2.148615 13.041032 3.915777 43 H 3.348707 7.281860 8.626952 7.722482 5.747011 44 H 7.239599 2.096557 2.144263 12.325217 4.891237 45 H 4.094905 8.304161 9.957404 5.620080 7.044884 46 H 2.438929 6.065508 8.218384 5.636988 4.838843 47 H 5.828508 9.780667 11.619486 3.483766 8.844234 48 H 4.828559 7.985246 10.187681 3.483555 7.229796 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482215 0.000000 16 C 3.166333 3.065129 1.390048 3.838910 4.483979 17 C 3.538414 3.649101 1.392205 3.573093 4.871401 18 C 3.659982 4.400709 5.861056 4.259192 2.213810 19 C 4.436999 4.368968 2.443189 4.850102 5.816288 20 C 4.712471 4.803967 2.431742 4.633041 6.126273 21 C 4.793238 2.523257 3.432144 5.994422 5.376859 22 C 3.901949 4.473677 6.137171 4.769687 2.429282 23 C 5.049913 5.066339 2.783879 5.155921 6.497111 24 C 4.919831 5.544268 6.993916 5.289855 3.574053 25 C 5.581896 3.464025 3.998324 6.491618 6.157094 26 C 6.148098 6.641930 8.275847 6.581880 4.716047 27 C 5.193691 5.855479 7.017835 5.293080 4.109098 28 C 7.334741 7.787302 9.377830 7.640348 5.960094 29 C 6.552060 7.125997 8.283769 6.557433 5.490805 30 C 7.512324 8.003212 9.385698 7.633651 6.287950 31 C 8.884025 9.332729 10.683525 8.931521 7.696378 32 H 1.090418 2.802156 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015115 35 H 2.153199 4.161217 3.517204 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756161 3.736625 39 H 3.718250 3.897209 2.125164 3.560888 4.885707 40 H 5.153941 5.039862 3.415770 5.640877 6.466007 41 H 5.587626 5.716931 3.413997 5.323680 6.974749 42 H 4.944647 2.859099 3.758273 6.230448 5.516780 43 H 4.933408 5.329763 7.130532 5.814565 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011176 45 H 6.334652 6.773680 8.533665 6.910519 4.843369 46 H 4.539808 5.299893 6.186268 4.506486 3.702071 47 H 8.272113 8.666239 10.353252 8.623397 6.853538 48 H 7.012046 7.590524 8.540682 6.864737 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743585 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410762 4.182222 6.836627 4.138278 4.804073 22 C 6.631727 7.218614 1.368576 7.985686 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715242 1.466499 9.231317 9.083536 25 C 4.525750 4.135589 7.347427 5.119585 4.766208 26 C 9.090102 9.062556 2.502870 10.451022 10.430054 27 C 8.091869 7.500305 2.474429 9.379223 8.864537 28 C 10.282364 10.051920 3.768525 11.633221 11.429332 29 C 9.407729 8.662999 3.750568 10.676529 10.014224 30 C 10.429459 9.877685 4.258802 11.740383 11.245467 31 C 11.772333 11.092315 5.685474 13.067207 12.447925 32 H 2.762488 3.830824 4.305385 3.980708 4.797048 33 H 4.117811 4.453458 3.631026 5.440120 5.704011 34 H 2.948164 4.200767 4.651188 4.234478 5.202721 35 H 4.557806 3.782426 4.045015 5.573037 4.940561 36 H 3.381297 2.936640 5.318385 4.156244 3.786662 37 H 4.560110 4.568723 4.300796 5.513611 5.517176 38 H 3.949306 2.842513 4.895520 4.994758 4.151074 39 H 3.343298 1.079623 6.517515 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353268 4.695449 7.065880 4.017496 5.210529 43 H 7.544074 8.250248 2.210291 8.889716 9.512426 44 H 5.393285 4.648549 8.085353 5.858484 5.160751 45 H 9.206292 9.448623 2.733142 10.574200 10.794261 46 H 7.338318 6.552736 2.660252 8.577042 7.901299 47 H 11.206779 11.074439 4.640916 12.568382 12.452182 48 H 9.750329 8.750761 4.615147 10.960703 10.063726 21 22 23 24 25 21 C 0.000000 22 C 6.794385 0.000000 23 C 4.761448 8.801037 0.000000 24 C 7.896395 2.531834 9.738131 0.000000 25 C 2.087146 7.657199 5.202296 8.122595 0.000000 26 C 8.912065 3.017882 11.033332 1.399100 9.211231 27 C 8.141467 3.764933 9.692180 1.398722 8.031916 28 C 9.995387 4.397610 12.129749 2.417550 10.092113 29 C 9.312461 4.943823 10.918363 2.418300 9.024023 30 C 10.181104 5.202204 12.082104 2.792497 10.010464 31 C 11.436372 6.605427 13.347019 4.219188 11.123779 32 H 4.767352 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780981 6.088320 4.662051 3.880037 34 H 2.642336 4.406324 5.187478 5.937518 4.126717 35 H 6.316094 4.846447 5.701640 4.826104 6.494157 36 H 5.972469 5.788609 4.296702 6.344173 6.424797 37 H 6.863823 4.692742 5.909591 5.329501 7.510079 38 H 3.744421 5.590429 5.040339 5.599557 3.221469 39 H 4.668071 7.182956 3.362987 7.318935 4.213313 40 H 4.589983 8.502927 2.156410 9.959655 5.817696 41 H 5.635159 9.353994 2.137022 9.740786 5.274023 42 H 1.077115 6.822372 4.895902 8.238479 3.143558 43 H 7.510350 1.076282 9.768396 2.937898 8.441042 44 H 3.128021 8.504414 5.727346 8.732605 1.077061 45 H 9.000587 2.719321 11.276723 2.156613 9.517982 46 H 7.565148 4.027251 8.792112 2.139464 7.353641 47 H 10.826367 5.055487 13.115520 3.397027 10.980818 48 H 9.686237 5.882190 11.069576 3.398077 9.185434 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798948 6.118261 8.060073 7.492661 8.367446 33 H 5.702902 5.016019 6.812689 6.247228 7.051848 34 H 6.926210 6.456155 8.163878 7.768158 8.539969 35 H 6.178228 4.575615 7.103718 5.757299 6.927359 36 H 7.653988 6.268868 8.694857 7.498374 8.630579 37 H 6.517097 5.458941 7.590476 6.699563 7.673565 38 H 6.893239 5.304844 7.759306 6.383210 7.540495 39 H 8.694847 6.926414 9.576409 7.997083 9.269949 40 H 11.122616 10.213002 12.353202 11.537603 12.547784 41 H 11.112820 9.388744 12.037312 10.458709 11.743634 42 H 9.189178 8.637567 10.351379 9.863644 10.662750 43 H 2.908293 4.307745 4.241280 5.305487 5.281415 44 H 9.824047 8.502478 10.603599 9.386913 10.406267 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370110 3.318766 0.000000 34 H 9.909957 2.561309 1.772638 0.000000 35 H 8.162808 3.051400 4.246005 4.686545 0.000000 36 H 9.899763 2.502486 4.719848 4.512908 1.770738 37 H 8.970893 2.478189 4.894799 4.821657 1.768292 38 H 8.713349 4.021779 2.544922 3.482243 3.454397 39 H 10.416448 4.278496 4.487973 4.651811 3.448740 40 H 13.901047 4.516155 6.118425 4.701617 6.456066 41 H 12.881604 5.766059 6.551631 6.204167 5.486908 42 H 11.963997 4.685924 3.630334 2.540554 6.708130 43 H 6.614329 5.154683 4.596267 5.166217 5.904580 44 H 11.432327 6.842597 4.767222 5.174695 7.102938 45 H 4.570286 6.834520 5.859033 6.894147 6.664549 46 H 4.584599 5.546142 4.578305 5.999130 3.685767 47 H 2.667719 8.937569 7.673802 8.976761 8.131220 48 H 2.667346 8.015249 6.766757 8.330654 5.952941 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061702 4.609041 2.381089 0.000000 40 H 4.977733 6.181760 5.966489 4.938706 0.000000 41 H 4.436609 6.201636 4.705817 2.493313 4.286128 42 H 6.206952 6.988946 4.556936 5.337557 4.233850 43 H 6.830303 5.665768 6.565514 8.234415 9.341157 44 H 7.102119 8.264603 3.738351 4.569109 6.585324 45 H 7.989519 6.769603 7.381999 9.192513 11.158749 46 H 5.410904 4.803230 4.449663 5.924725 9.460670 47 H 9.690113 8.521457 8.767016 10.624908 13.251737 48 H 7.718290 7.075774 6.508684 7.981298 11.877469 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.392873 7.468869 0.000000 44 H 5.468304 4.156283 9.291936 0.000000 45 H 11.550397 9.158423 2.244365 10.207909 0.000000 46 H 8.378408 8.120442 4.776495 7.796835 4.282069 47 H 13.082084 11.137532 4.688863 11.499889 2.448300 48 H 10.402203 10.322447 6.323700 9.440308 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900738 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4069607908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3671445883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 980. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1613 989. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3518. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2799 2623. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000643 -0.000003307 -0.000001964 2 9 0.000000401 -0.000003335 -0.000000854 3 9 0.000000118 0.000000008 -0.000000523 4 8 -0.000000222 0.000001352 0.000000644 5 7 -0.000000567 -0.000001747 0.000003048 6 7 0.000000312 0.000000106 -0.000001356 7 7 -0.000000762 -0.000000185 0.000003940 8 7 -0.000000934 -0.000002267 0.000005076 9 7 -0.000000438 0.000004806 0.000000389 10 6 0.000000016 -0.000000282 -0.000000001 11 6 0.000000427 -0.000000620 -0.000001839 12 6 -0.000000189 -0.000001810 0.000001315 13 6 0.000000024 -0.000000229 -0.000000092 14 6 0.000000608 0.000001013 -0.000003102 15 6 0.000000500 -0.000000986 -0.000001771 16 6 0.000000216 -0.000001744 -0.000000546 17 6 -0.000000118 0.000001409 0.000000154 18 6 0.000000294 -0.000000657 -0.000001434 19 6 0.000000316 -0.000001703 -0.000000667 20 6 -0.000000117 0.000001507 0.000000012 21 6 -0.000000607 -0.000002845 0.000003632 22 6 0.000000532 -0.000002449 -0.000001663 23 6 0.000000061 -0.000000066 -0.000000391 24 6 0.000000177 0.000000497 -0.000000990 25 6 -0.000001168 -0.000000489 0.000005215 26 6 0.000000178 -0.000000190 -0.000001028 27 6 -0.000000027 0.000002313 -0.000000561 28 6 0.000000090 0.000000904 -0.000000576 29 6 -0.000000287 0.000003426 -0.000000281 30 6 -0.000000189 0.000002726 -0.000000279 31 6 -0.000000105 0.000003951 -0.000000007 32 1 0.000000638 -0.000001809 -0.000002384 33 1 -0.000000242 -0.000001626 0.000001651 34 1 0.000000043 -0.000003158 0.000000778 35 1 0.000000414 0.000002198 -0.000002584 36 1 0.000000602 0.000001336 -0.000003182 37 1 0.000000909 0.000000726 -0.000004421 38 1 -0.000000509 0.000001435 0.000001909 39 1 -0.000000274 0.000002608 0.000000467 40 1 0.000000414 -0.000002923 -0.000001018 41 1 -0.000000240 0.000002766 0.000000231 42 1 -0.000000362 -0.000004184 0.000003048 43 1 0.000000598 -0.000003408 -0.000001667 44 1 -0.000001367 0.000000428 0.000006209 45 1 0.000000407 -0.000001585 -0.000001348 46 1 -0.000000045 0.000002851 -0.000000544 47 1 0.000000155 0.000000385 -0.000000712 48 1 -0.000000325 0.000004851 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006209 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000034 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -6.41D-11 DEPred=-1.20D-12 R= 5.36D+01 Trust test= 5.36D+01 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.90355934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02674 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 -0.00001 -0.00001 1.97095 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 -0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95882 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04741 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84483 -0.00000 0.00000 -0.00002 -0.00002 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27491 -0.00000 0.00000 -0.00002 -0.00002 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18637 -0.00000 0.00000 -0.00002 -0.00002 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06999 -0.00000 0.00000 -0.00007 -0.00007 -3.07006 D90 0.07131 -0.00000 0.00000 -0.00007 -0.00007 0.07124 D91 0.07360 -0.00000 0.00000 -0.00007 -0.00007 0.07352 D92 -3.06829 -0.00000 0.00000 -0.00008 -0.00008 -3.06837 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.287026D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564424 2.599776 2 9 0 -3.557543 -0.955209 1.729965 3 9 0 -6.923252 -0.957185 -1.512649 4 8 0 -0.782797 0.323026 -1.210280 5 7 0 -2.190482 1.985942 0.815549 6 7 0 1.565191 -1.041340 0.233704 7 7 0 -1.982644 2.729255 -0.292306 8 7 0 -3.806309 3.454627 0.811004 9 7 0 8.667013 0.761017 -1.745557 10 6 0 -1.503979 -0.181566 -0.113328 11 6 0 -0.863017 -1.542978 0.272748 12 6 0 -1.380923 0.814006 1.059683 13 6 0 -2.968598 -0.394081 -0.487067 14 6 0 -0.774499 -2.470705 -0.935646 15 6 0 0.493438 -1.360960 0.887043 16 6 0 -3.929607 -0.773111 0.443005 17 6 0 -3.407209 -0.213333 -1.795954 18 6 0 2.658351 -0.932578 1.061957 19 6 0 -5.260546 -0.969045 0.133869 20 6 0 -4.733950 -0.399440 -2.159453 21 6 0 -3.286288 2.421617 1.449549 22 6 0 2.399022 -1.179752 2.382811 23 6 0 -5.637143 -0.774503 -1.182862 24 6 0 3.955754 -0.572924 0.480568 25 6 0 -2.976693 3.597027 -0.247137 26 6 0 5.120959 -0.528687 1.253757 27 6 0 4.036992 -0.265478 -0.881526 28 6 0 6.333022 -0.185277 0.687637 29 6 0 5.244357 0.078553 -1.459343 30 6 0 6.401080 0.120834 -0.675773 31 6 0 7.651096 0.474177 -1.265737 32 1 0 -1.516350 -1.984672 1.025791 33 1 0 -0.338593 1.115787 1.145188 34 1 0 -1.705206 0.377036 1.998921 35 1 0 -0.101481 -2.047673 -1.677025 36 1 0 -1.756166 -2.607076 -1.386166 37 1 0 -0.393829 -3.444379 -0.632707 38 1 0 -1.026783 1.259150 -1.300719 39 1 0 -2.679455 0.074540 -2.539653 40 1 0 -5.971758 -1.258728 0.891665 41 1 0 -5.066921 -0.258350 -3.176677 42 1 0 -3.653727 1.967971 2.354739 43 1 0 3.073733 -1.158477 3.221080 44 1 0 -3.098697 4.356360 -1.001184 45 1 0 5.086029 -0.768790 2.306793 46 1 0 3.137245 -0.299768 -1.477170 47 1 0 7.227836 -0.154766 1.291998 48 1 0 5.298217 0.315152 -2.512097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433317 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518671 4.240064 6.279774 0.000000 5 N 4.941220 3.369775 6.040001 2.975038 0.000000 6 N 2.557699 5.337473 8.666631 3.075652 4.858812 7 N 5.852281 4.488337 6.284003 2.841170 1.350205 8 N 7.008606 4.511433 5.880373 4.799390 2.183564 9 N 9.328494 12.824369 15.686390 9.475086 11.222517 10 C 3.786664 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344859 2.384906 3.809208 12 C 3.543393 2.883934 6.361715 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411433 2.822549 14 C 3.954064 4.140959 6.358525 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977138 4.290721 16 C 5.210161 1.351983 3.580555 3.719849 3.282638 17 C 6.197010 3.606257 3.605016 2.741940 3.624525 18 C 2.533473 6.251726 9.921508 4.310580 5.664773 19 C 6.520912 2.334081 2.340032 4.850405 4.315314 20 C 7.351536 4.101266 2.349995 4.127287 4.583657 21 C 5.785898 3.399290 5.780867 4.212629 1.338865 22 C 1.710317 5.996440 10.105886 5.029176 5.791500 23 C 7.462298 3.583567 1.340227 4.976947 4.846976 24 C 3.971408 7.626058 11.066768 5.110339 6.666050 25 C 6.972031 4.996916 6.157735 4.057081 2.083992 26 C 4.692396 8.702017 12.365260 6.453777 7.744195 27 C 4.963132 8.060557 11.000170 4.866701 6.835963 28 C 6.063432 9.975095 13.459789 7.382096 8.796629 29 C 6.277313 9.418800 12.211729 6.037250 8.005629 30 C 6.748423 10.301437 13.394040 7.206571 8.917264 31 C 8.171208 11.689780 14.646549 8.435429 10.172209 32 H 2.788454 2.392095 6.060858 3.295995 4.032918 33 H 3.236857 3.872031 7.397232 2.524681 2.072516 34 H 3.184679 2.297470 6.429563 3.339570 2.055345 35 H 4.386796 4.974477 6.910336 2.510429 5.181399 36 H 4.820709 3.960289 5.425580 3.092552 5.111945 37 H 3.909476 4.667684 7.042287 3.831217 5.900321 38 H 5.131443 4.526939 6.302809 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329440 3.892292 40 H 6.938940 2.573578 2.603266 5.817683 4.983144 41 H 8.298887 5.180634 2.589079 4.749571 5.408198 42 H 5.648159 2.990748 5.848335 4.863892 2.123798 43 H 2.442509 6.799894 11.062930 6.058435 6.586798 44 H 7.925260 5.990199 6.566778 4.655631 3.121579 45 H 4.421377 8.664804 12.603431 6.928563 7.922119 46 H 4.892392 7.452214 10.082016 3.978169 6.234236 47 H 6.760356 10.823905 14.448641 8.405945 9.670281 48 H 7.097906 9.901181 12.328100 6.218804 8.363336 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589587 10.927080 13.014426 0.000000 10 C 3.206157 2.955340 4.401933 10.344162 0.000000 11 C 2.479790 4.452508 5.824838 10.010166 1.553489 12 C 3.578286 2.420356 3.594053 10.432314 1.543457 13 C 4.636130 3.281047 4.147204 11.760335 1.526419 14 C 2.980707 5.377089 6.881295 10.012099 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505321 4.074054 4.245514 12.877040 2.557949 17 C 5.434139 3.598496 4.517682 12.113576 2.540576 18 C 1.375802 6.064807 7.816800 6.845029 4.389795 19 C 6.826850 4.960211 4.705550 14.159882 3.846171 20 C 6.768930 4.565595 4.953581 13.457480 3.829728 21 C 6.083354 2.197314 1.321087 12.483897 3.520763 22 C 2.309349 6.452564 7.902795 7.752271 4.739251 23 C 7.345167 5.140504 5.021255 14.397337 4.310282 24 C 2.448499 6.838588 8.750999 5.378753 5.505865 25 C 6.509559 1.320303 1.352110 12.077421 4.057654 26 C 3.734543 7.966535 9.785650 4.820136 6.773420 27 C 2.820550 6.749194 8.844276 4.820512 5.594598 28 C 4.865297 8.865951 10.773586 3.501916 7.877826 29 C 4.202004 7.785740 9.923049 3.501749 6.886178 30 C 5.056048 8.788500 10.840455 2.586257 7.930809 31 C 6.448516 9.941925 12.019486 1.159565 9.250591 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018011 2.715248 4.196058 9.464840 2.150607 34 H 3.977848 3.295395 3.911183 11.034105 2.194111 35 H 2.727891 5.317448 7.084585 9.207601 2.809715 36 H 4.013343 5.451995 6.765714 10.959738 2.750784 37 H 3.219165 6.383883 7.831067 10.051002 3.485418 38 H 3.790124 2.022814 4.123743 9.716774 1.926986 39 H 5.191697 3.547341 4.890981 11.394918 2.708208 40 H 7.568736 5.763578 5.187619 15.010926 4.704396 41 H 7.498578 5.172827 5.592579 13.845871 4.699421 42 H 6.386850 3.221634 2.148615 13.041081 3.915774 43 H 3.348707 7.281846 8.626944 7.722482 5.747006 44 H 7.239611 2.096557 2.144263 12.325279 4.891235 45 H 4.094910 8.304082 9.957324 5.620079 7.044858 46 H 2.438928 6.065653 8.218525 5.636988 4.838903 47 H 5.828511 9.780620 11.619441 3.483766 8.844221 48 H 4.828559 7.985381 10.187821 3.483556 7.229847 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876371 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483978 17 C 3.538417 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400715 5.861059 4.259191 2.213810 19 C 4.436998 4.368968 2.443189 4.850099 5.816288 20 C 4.712473 4.803965 2.431742 4.633044 6.126275 21 C 4.793236 2.523257 3.432137 5.994418 5.376861 22 C 3.901948 4.473670 6.137168 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544282 6.993923 5.289852 3.574053 25 C 5.581895 3.464024 3.998321 6.491615 6.157094 26 C 6.148101 6.641909 8.275840 6.581896 4.716048 27 C 5.193693 5.855542 7.017865 5.293052 4.109099 28 C 7.334744 7.787293 9.377829 7.640359 5.960096 29 C 6.552063 7.126059 8.283800 6.557409 5.490807 30 C 7.512328 8.003240 9.385713 7.633645 6.287952 31 C 8.884029 9.332760 10.683543 8.931514 7.696380 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015118 35 H 2.153200 4.161219 3.517204 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217846 2.427976 2.676910 3.756160 3.736623 39 H 3.718253 3.897206 2.125164 3.560894 4.885710 40 H 5.153939 5.039863 3.415770 5.640873 6.466006 41 H 5.587629 5.716928 3.413998 5.323684 6.974751 42 H 4.944645 2.859099 3.758265 6.230444 5.516783 43 H 4.933407 5.329754 7.130528 5.814568 3.485204 44 H 6.436097 4.443669 4.779951 7.212143 7.011176 45 H 6.334656 6.773625 8.533645 6.910552 4.843372 46 H 4.539810 5.299995 6.186317 4.506435 3.702073 47 H 8.272116 8.666211 10.353242 8.623418 6.853540 48 H 7.012048 7.590611 8.540726 6.864698 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743588 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410759 4.182210 6.836635 4.138273 4.804059 22 C 6.631723 7.218612 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715250 1.466499 9.231322 9.083544 25 C 4.525753 4.135580 7.347432 5.119587 4.766199 26 C 9.090094 9.062551 2.502870 10.451016 10.430050 27 C 8.091895 7.500335 2.474430 9.379246 8.864563 28 C 10.282361 10.051921 3.768526 11.633219 11.429334 29 C 9.407756 8.663030 3.750569 10.676553 10.014252 30 C 10.429472 9.877702 4.258803 11.740395 11.245483 31 C 11.772349 11.092335 5.685475 13.067222 12.447944 32 H 2.762486 3.830827 4.305384 3.980707 4.797050 33 H 4.117812 4.453457 3.631033 5.440121 5.704010 34 H 2.948164 4.200765 4.651195 4.234478 5.202719 35 H 4.557804 3.782430 4.045013 5.573036 4.940564 36 H 3.381292 2.936643 5.318384 4.156240 3.786664 37 H 4.560105 4.568726 4.300795 5.513606 5.517178 38 H 3.949309 2.842515 4.895521 4.994762 4.151076 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353262 4.695436 7.065890 4.017487 5.210513 43 H 7.544069 8.250245 2.210291 8.889711 9.512423 44 H 5.393288 4.648541 8.085358 5.858488 5.160744 45 H 9.206271 9.448606 2.733142 10.574182 10.794247 46 H 7.338359 6.552783 2.660254 8.577078 7.901339 47 H 11.206769 11.074432 4.640916 12.568373 12.452177 48 H 9.750368 8.750805 4.615148 10.960738 10.063766 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761438 8.801034 0.000000 24 C 7.896415 2.531834 9.738137 0.000000 25 C 2.087146 7.657189 5.202293 8.122614 0.000000 26 C 8.912039 3.017878 11.033327 1.399100 9.211198 27 C 8.141549 3.764935 9.692203 1.398722 8.032009 28 C 9.995376 4.397607 12.129749 2.417551 10.092097 29 C 9.312546 4.943825 10.918388 2.418300 9.024121 30 C 10.181144 5.202204 12.082118 2.792497 10.010508 31 C 11.436418 6.605427 13.347036 4.219189 11.123831 32 H 4.767350 4.221319 4.829451 5.677519 5.908325 33 H 3.238323 3.780972 6.088320 4.662069 3.880037 34 H 2.642337 4.406319 5.187477 5.937532 4.126717 35 H 6.316091 4.846449 5.701641 4.826101 6.494155 36 H 5.972462 5.788612 4.296701 6.344171 6.424793 37 H 6.863820 4.692750 5.909590 5.329495 7.510076 38 H 3.744418 5.590418 5.040342 5.599568 3.221467 39 H 4.668057 7.182954 3.362986 7.318944 4.213300 40 H 4.589981 8.502924 2.156410 9.959660 5.817701 41 H 5.635144 9.353993 2.137023 9.740793 5.274011 42 H 1.077115 6.822369 4.895889 8.238499 3.143558 43 H 7.510344 1.076282 9.768393 2.937898 8.441030 44 H 3.128021 8.504403 5.727344 8.732623 1.077061 45 H 9.000514 2.719316 11.276709 2.156614 9.517899 46 H 7.565275 4.027256 8.792148 2.139464 7.353790 47 H 10.826328 5.055483 13.115513 3.397027 10.980769 48 H 9.686360 5.882193 11.069613 3.398078 9.185580 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060075 7.492660 8.367447 33 H 5.702876 5.016095 6.812677 6.247301 7.051881 34 H 6.926192 6.456209 8.163870 7.768211 8.539993 35 H 6.178243 4.575587 7.103730 5.757274 6.927353 36 H 7.654002 6.268845 8.694868 7.498352 8.630574 37 H 6.517124 5.458892 7.590493 6.699517 7.673551 38 H 6.893218 5.304907 7.759295 6.383273 7.540522 39 H 8.694844 6.926446 9.576411 7.997117 9.269968 40 H 11.122610 10.213023 12.353199 11.537625 12.547795 41 H 11.112818 9.388769 12.037315 10.458737 11.743650 42 H 9.189156 8.637643 10.351370 9.863723 10.662789 43 H 2.908287 4.307748 4.241276 5.305489 5.281415 44 H 9.824011 8.502574 10.603580 9.387017 10.406312 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370146 3.318766 0.000000 34 H 9.909985 2.561310 1.772637 0.000000 35 H 8.162802 3.051400 4.246008 4.686547 0.000000 36 H 9.899757 2.502486 4.719848 4.512907 1.770738 37 H 8.970877 2.478188 4.894801 4.821658 1.768292 38 H 8.713380 4.021779 2.544920 3.482242 3.454398 39 H 10.416470 4.278500 4.487971 4.651808 3.448748 40 H 13.901061 4.516153 6.118426 4.701617 6.456063 41 H 12.881623 5.766062 6.551629 6.204164 5.486913 42 H 11.964041 4.685922 3.630337 2.540554 6.708127 43 H 6.614329 5.154683 4.596257 5.166210 5.904582 44 H 11.432382 6.842597 4.767221 5.174695 7.102936 45 H 4.570285 6.834526 5.858966 6.894097 6.664579 46 H 4.584599 5.546139 4.578428 5.999216 3.685710 47 H 2.667720 8.937573 7.673767 8.976736 8.131241 48 H 2.667347 8.015246 6.766859 8.330729 5.952901 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061708 4.609048 2.381088 0.000000 40 H 4.977727 6.181753 5.966493 4.938706 0.000000 41 H 4.436613 6.201640 4.705819 2.493312 4.286128 42 H 6.206944 6.988942 4.556933 5.337543 4.233844 43 H 6.830306 5.665776 6.565502 8.234413 9.341152 44 H 7.102115 8.264600 3.738350 4.569096 6.585330 45 H 7.989548 6.769660 7.381948 9.192497 11.158731 46 H 5.410861 4.803142 4.449774 5.924776 9.460703 47 H 9.690133 8.521492 8.766988 10.624902 13.251727 48 H 7.718255 7.075703 6.508779 7.981347 11.877501 41 42 43 44 45 41 H 0.000000 42 H 6.127821 0.000000 43 H 10.392871 7.468865 0.000000 44 H 5.468292 4.156282 9.291923 0.000000 45 H 11.550385 9.158357 2.244352 10.207821 0.000000 46 H 8.378447 8.120558 4.776501 7.796990 4.282069 47 H 13.082080 11.137497 4.688856 11.499836 2.448299 48 H 10.402243 10.322559 6.323704 9.440465 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063151086 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664989039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000003 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3102 591. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000626 -0.000003084 -0.000002035 2 9 0.000000395 -0.000003350 -0.000000805 3 9 0.000000081 0.000000009 -0.000000549 4 8 -0.000000251 0.000001442 0.000000589 5 7 -0.000000643 -0.000001673 0.000002997 6 7 0.000000226 0.000000207 -0.000001407 7 7 -0.000000960 -0.000000305 0.000003863 8 7 -0.000000905 -0.000002177 0.000005097 9 7 -0.000000467 0.000004819 0.000000400 10 6 0.000000006 -0.000000315 0.000000089 11 6 0.000000469 -0.000000664 -0.000001878 12 6 -0.000000090 -0.000001811 0.000001413 13 6 0.000000059 -0.000000208 -0.000000128 14 6 0.000000589 0.000001029 -0.000003064 15 6 0.000000480 -0.000001166 -0.000001750 16 6 0.000000300 -0.000001693 -0.000000555 17 6 -0.000000129 0.000001397 0.000000147 18 6 0.000000333 -0.000000608 -0.000001296 19 6 0.000000167 -0.000001708 -0.000000748 20 6 -0.000000080 0.000001502 0.000000012 21 6 -0.000000528 -0.000003008 0.000003684 22 6 0.000000539 -0.000002631 -0.000001610 23 6 0.000000150 -0.000000063 -0.000000332 24 6 0.000000201 0.000000519 -0.000001015 25 6 -0.000001008 -0.000000428 0.000005157 26 6 0.000000260 -0.000000205 -0.000001033 27 6 -0.000000029 0.000002347 -0.000000561 28 6 0.000000057 0.000000905 -0.000000737 29 6 -0.000000120 0.000003469 -0.000000200 30 6 -0.000000157 0.000002745 -0.000000257 31 6 -0.000000203 0.000003892 0.000000046 32 1 0.000000628 -0.000001817 -0.000002348 33 1 -0.000000245 -0.000001639 0.000001645 34 1 0.000000037 -0.000003172 0.000000784 35 1 0.000000403 0.000002203 -0.000002586 36 1 0.000000597 0.000001326 -0.000003193 37 1 0.000000915 0.000000723 -0.000004430 38 1 -0.000000499 0.000001434 0.000001876 39 1 -0.000000268 0.000002602 0.000000468 40 1 0.000000435 -0.000002916 -0.000001000 41 1 -0.000000242 0.000002758 0.000000252 42 1 -0.000000414 -0.000004209 0.000003048 43 1 0.000000595 -0.000003426 -0.000001710 44 1 -0.000001392 0.000000461 0.000006191 45 1 0.000000391 -0.000001627 -0.000001345 46 1 -0.000000106 0.000002878 -0.000000556 47 1 0.000000142 0.000000349 -0.000000724 48 1 -0.000000344 0.000004887 0.000000093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006191 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000033 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -1.68D-11 DEPred=-2.29D-11 R= 7.36D-01 Trust test= 7.36D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-2.48605959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02674 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97095 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04741 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96123 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07006 0.00000 0.00000 0.00005 0.00005 -3.07001 D90 0.07124 0.00000 0.00000 0.00005 0.00005 0.07128 D91 0.07352 0.00000 0.00000 0.00005 0.00005 0.07358 D92 -3.06837 0.00000 0.00000 0.00005 0.00005 -3.06831 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.334455D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564436 2.599782 2 9 0 -3.557543 -0.955186 1.729972 3 9 0 -6.923254 -0.957184 -1.512641 4 8 0 -0.782795 0.323007 -1.210289 5 7 0 -2.190471 1.985943 0.815529 6 7 0 1.565187 -1.041342 0.233712 7 7 0 -1.982636 2.729245 -0.292335 8 7 0 -3.806285 3.454643 0.810986 9 7 0 8.666995 0.761057 -1.745553 10 6 0 -1.503976 -0.181574 -0.113331 11 6 0 -0.863020 -1.542985 0.272756 12 6 0 -1.380915 0.814007 1.059671 13 6 0 -2.968597 -0.394087 -0.487067 14 6 0 -0.774505 -2.470722 -0.935630 15 6 0 0.493435 -1.360967 0.887051 16 6 0 -3.929607 -0.773100 0.443009 17 6 0 -3.407207 -0.213353 -1.795957 18 6 0 2.658348 -0.932584 1.061963 19 6 0 -5.260548 -0.969032 0.133876 20 6 0 -4.733949 -0.399458 -2.159452 21 6 0 -3.286268 2.421634 1.449535 22 6 0 2.399022 -1.179766 2.382816 23 6 0 -5.637144 -0.774505 -1.182856 24 6 0 3.955749 -0.572924 0.480573 25 6 0 -2.976677 3.597026 -0.247164 26 6 0 5.120967 -0.528746 1.253747 27 6 0 4.036971 -0.265411 -0.881507 28 6 0 6.333026 -0.185326 0.687627 29 6 0 5.244334 0.078631 -1.459324 30 6 0 6.401068 0.120854 -0.675769 31 6 0 7.651081 0.474208 -1.265733 32 1 0 -1.516355 -1.984670 1.025803 33 1 0 -0.338584 1.115785 1.145171 34 1 0 -1.705198 0.377046 1.998913 35 1 0 -0.101486 -2.047697 -1.677013 36 1 0 -1.756172 -2.607095 -1.386149 37 1 0 -0.393836 -3.444394 -0.632684 38 1 0 -1.026780 1.259130 -1.300737 39 1 0 -2.679452 0.074507 -2.539659 40 1 0 -5.971760 -1.258703 0.891677 41 1 0 -5.066919 -0.258380 -3.176678 42 1 0 -3.653704 1.967998 2.354732 43 1 0 3.073734 -1.158491 3.221085 44 1 0 -3.098681 4.356353 -1.001217 45 1 0 5.086048 -0.768906 2.306770 46 1 0 3.137214 -0.299657 -1.477138 47 1 0 7.227850 -0.154862 1.291975 48 1 0 5.298182 0.315283 -2.512067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518679 4.240064 6.279773 0.000000 5 N 4.941233 3.369768 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075647 4.858800 7 N 5.852295 4.488328 6.283996 2.841169 1.350205 8 N 7.008616 4.511430 5.880388 4.799395 2.183564 9 N 9.328493 12.824356 15.686378 9.475068 11.222480 10 C 3.786671 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543404 2.883931 6.361716 2.398239 1.445137 13 C 4.970096 2.361557 4.124099 2.411432 2.822548 14 C 3.954059 4.140964 6.358526 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290720 16 C 5.210164 1.351983 3.580555 3.719849 3.282634 17 C 6.197012 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921506 4.310580 5.664767 19 C 6.520915 2.334081 2.340032 4.850404 4.315310 20 C 7.351537 4.101266 2.349995 4.127286 4.583660 21 C 5.785907 3.399287 5.780880 4.212633 1.338865 22 C 1.710317 5.996442 10.105887 5.029183 5.791507 23 C 7.462300 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626053 11.066764 5.110333 6.666035 25 C 6.972043 4.996910 6.157738 4.057084 2.083992 26 C 4.692397 8.702021 12.365262 6.453786 7.744212 27 C 4.963131 8.060537 11.000156 4.866670 6.835903 28 C 6.063433 9.975096 13.459789 7.382100 8.796635 29 C 6.277311 9.418780 12.211713 6.037219 8.005568 30 C 6.748423 10.301427 13.394032 7.206557 8.917235 31 C 8.171208 11.689768 14.646538 8.435413 10.172175 32 H 2.788452 2.392100 6.060857 3.295996 4.032917 33 H 3.236872 3.872029 7.397232 2.524681 2.072517 34 H 3.184688 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974480 6.910336 2.510427 5.181397 36 H 4.820705 3.960296 5.425582 3.092553 5.111947 37 H 3.909466 4.667691 7.042290 3.831217 5.900321 38 H 5.131455 4.526936 6.302805 0.971615 2.522106 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938942 2.573578 2.603267 5.817682 4.983139 41 H 8.298888 5.180633 2.589078 4.749570 5.408203 42 H 5.648165 2.990749 5.848352 4.863897 2.123798 43 H 2.442510 6.799896 11.062931 6.058442 6.586807 44 H 7.925274 5.990192 6.566780 4.655634 3.121579 45 H 4.421379 8.664818 12.603440 6.928586 7.922167 46 H 4.892388 7.452184 10.081995 3.978114 6.234142 47 H 6.760358 10.823912 14.448645 8.405957 9.670306 48 H 7.097904 9.901154 12.328078 6.218759 8.363248 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028502 2.251491 0.000000 9 N 7.589586 10.927043 13.014377 0.000000 10 C 3.206151 2.955338 4.401938 10.344146 0.000000 11 C 2.479790 4.452506 5.824842 10.010163 1.553489 12 C 3.578274 2.420356 3.594054 10.432286 1.543457 13 C 4.636126 3.281042 4.147214 11.760321 1.526419 14 C 2.980712 5.377087 6.881301 10.012107 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505317 4.074045 4.245519 12.877027 2.557949 17 C 5.434135 3.598494 4.517699 12.113561 2.540576 18 C 1.375802 6.064804 7.816792 6.845028 4.389792 19 C 6.826848 4.960203 4.705557 14.159870 3.846171 20 C 6.768926 4.565592 4.953601 13.457467 3.829727 21 C 6.083341 2.197314 1.321087 12.483853 3.520767 22 C 2.309349 6.452575 7.902799 7.752271 4.739255 23 C 7.345164 5.140497 5.021269 14.397325 4.310281 24 C 2.448498 6.838576 8.750979 5.378753 5.505859 25 C 6.509549 1.320303 1.352110 12.077375 4.057656 26 C 3.734541 7.966558 9.785665 4.820136 6.773426 27 C 2.820550 6.749131 8.844207 4.820511 5.594571 28 C 4.865295 8.865963 10.773589 3.501916 7.877827 29 C 4.202003 7.785673 9.922976 3.501749 6.886152 30 C 5.056046 8.788471 10.840417 2.586257 7.930796 31 C 6.448514 9.941891 12.019442 1.159565 9.250576 32 H 3.318610 4.916899 5.905595 10.905047 2.132823 33 H 3.017996 2.715250 4.196056 9.464807 2.150606 34 H 3.977836 3.295395 3.911182 11.034078 2.194111 35 H 2.727897 5.317446 7.084590 9.207609 2.809714 36 H 4.013347 5.451994 6.765724 10.959746 2.750785 37 H 3.219173 6.383882 7.831073 10.051018 3.485418 38 H 3.790118 2.022813 4.123748 9.716749 1.926986 39 H 5.191692 3.547344 4.891001 11.394903 2.708207 40 H 7.568734 5.763568 5.187622 15.010915 4.704396 41 H 7.498574 5.172827 5.592602 13.845857 4.699421 42 H 6.386836 3.221634 2.148615 13.041038 3.915779 43 H 3.348707 7.281860 8.626948 7.722482 5.747010 44 H 7.239602 2.096558 2.144263 12.325232 4.891238 45 H 4.094906 8.304138 9.957376 5.620080 7.044876 46 H 2.438929 6.065548 8.218421 5.636988 4.838859 47 H 5.828509 9.780653 11.619466 3.483766 8.844229 48 H 4.828559 7.985282 10.187716 3.483556 7.229810 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432146 5.994423 5.376859 22 C 3.901949 4.473675 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544269 6.993917 5.289855 3.574053 25 C 5.581897 3.464025 3.998325 6.491619 6.157094 26 C 6.148099 6.641921 8.275845 6.581886 4.716047 27 C 5.193692 5.855494 7.017844 5.293074 4.109098 28 C 7.334742 7.787296 9.377829 7.640353 5.960094 29 C 6.552061 7.126011 8.283778 6.557428 5.490806 30 C 7.512326 8.003216 9.385702 7.633652 6.287951 31 C 8.884027 9.332734 10.683530 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560888 4.885708 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587626 5.716930 3.413997 5.323681 6.974750 42 H 4.944648 2.859099 3.758276 6.230450 5.516779 43 H 4.933408 5.329761 7.130531 5.814565 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334653 6.773661 8.533659 6.910530 4.843370 46 H 4.539809 5.299919 6.186282 4.506473 3.702072 47 H 8.272114 8.666228 10.353248 8.623405 6.853539 48 H 7.012047 7.590545 8.540694 6.864728 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410763 4.182224 6.836625 4.138280 4.804075 22 C 6.631725 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083539 25 C 4.525751 4.135590 7.347427 5.119585 4.766208 26 C 9.090098 9.062555 2.502870 10.451019 10.430053 27 C 8.091876 7.500315 2.474429 9.379230 8.864545 28 C 10.282361 10.051921 3.768525 11.633219 11.429333 29 C 9.407736 8.663009 3.750569 10.676536 10.014234 30 C 10.429461 9.877691 4.258802 11.740386 11.245473 31 C 11.772337 11.092322 5.685474 13.067211 12.447932 32 H 2.762487 3.830824 4.305384 3.980708 4.797047 33 H 4.117811 4.453458 3.631025 5.440120 5.704010 34 H 2.948164 4.200767 4.651187 4.234478 5.202721 35 H 4.557806 3.782427 4.045016 5.573038 4.940562 36 H 3.381298 2.936641 5.318385 4.156245 3.786663 37 H 4.560110 4.568724 4.300796 5.513612 5.517177 38 H 3.949305 2.842513 4.895522 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353271 4.695452 7.065878 4.017499 5.210532 43 H 7.544071 8.250247 2.210291 8.889713 9.512425 44 H 5.393285 4.648550 8.085355 5.858484 5.160752 45 H 9.206284 9.448618 2.733142 10.574194 10.794257 46 H 7.338329 6.552751 2.660253 8.577053 7.901312 47 H 11.206775 11.074438 4.640916 12.568379 12.452181 48 H 9.750340 8.750775 4.615147 10.960714 10.063739 21 22 23 24 25 21 C 0.000000 22 C 6.794381 0.000000 23 C 4.761450 8.801035 0.000000 24 C 7.896396 2.531834 9.738133 0.000000 25 C 2.087147 7.657197 5.202296 8.122599 0.000000 26 C 8.912051 3.017881 11.033330 1.399100 9.211219 27 C 8.141486 3.764934 9.692187 1.398722 8.031941 28 C 9.995377 4.397609 12.129749 2.417550 10.092105 29 C 9.312480 4.943824 10.918371 2.418300 9.024048 30 C 10.181109 5.202204 12.082109 2.792497 10.010473 31 C 11.436378 6.605427 13.347025 4.219188 11.123790 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780979 6.088320 4.662052 3.880037 34 H 2.642336 4.406321 5.187478 5.937518 4.126717 35 H 6.316095 4.846448 5.701641 4.826106 6.494158 36 H 5.972471 5.788609 4.296703 6.344174 6.424798 37 H 6.863825 4.692743 5.909592 5.329500 7.510080 38 H 3.744422 5.590429 5.040339 5.599561 3.221470 39 H 4.668073 7.182956 3.362987 7.318938 4.213314 40 H 4.589984 8.502924 2.156410 9.959656 5.817696 41 H 5.635161 9.353994 2.137022 9.740789 5.274023 42 H 1.077115 6.822367 4.895905 8.238478 3.143558 43 H 7.510346 1.076282 9.768395 2.937898 8.441040 44 H 3.128021 8.504413 5.727346 8.732609 1.077061 45 H 9.000560 2.719319 11.276718 2.156613 9.517956 46 H 7.565181 4.027253 8.792124 2.139464 7.353682 47 H 10.826348 5.055486 13.115518 3.397027 10.980800 48 H 9.686267 5.882191 11.069588 3.398077 9.185472 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702891 5.016036 6.812681 6.247244 7.051852 34 H 6.926200 6.456166 8.163870 7.768168 8.539971 35 H 6.178235 4.575610 7.103724 5.757295 6.927360 36 H 7.653993 6.268864 8.694862 7.498370 8.630580 37 H 6.517106 5.458929 7.590482 6.699552 7.673563 38 H 6.893234 5.304862 7.759304 6.383228 7.540503 39 H 8.694847 6.926424 9.576411 7.997094 9.269955 40 H 11.122613 10.213007 12.353200 11.537609 12.547786 41 H 11.112820 9.388753 12.037315 10.458720 11.743641 42 H 9.189164 8.637583 10.351368 9.863660 10.662753 43 H 2.908291 4.307746 4.241279 5.305487 5.281415 44 H 9.824035 8.502504 10.603591 9.386941 10.406277 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370115 3.318767 0.000000 34 H 9.909960 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970891 2.478190 4.894799 4.821658 1.768292 38 H 8.713358 4.021779 2.544922 3.482243 3.454396 39 H 10.416456 4.278496 4.487972 4.651811 3.448741 40 H 13.901050 4.516155 6.118425 4.701617 6.456067 41 H 12.881612 5.766058 6.551630 6.204167 5.486909 42 H 11.964002 4.685925 3.630334 2.540553 6.708131 43 H 6.614329 5.154682 4.596266 5.166213 5.904581 44 H 11.432340 6.842598 4.767222 5.174695 7.102938 45 H 4.570286 6.834522 5.859011 6.894128 6.664560 46 H 4.584599 5.546142 4.578335 5.999151 3.685753 47 H 2.667720 8.937570 7.673788 8.976749 8.131229 48 H 2.667347 8.015249 6.766781 8.330671 5.952932 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061703 4.609042 2.381088 0.000000 40 H 4.977734 6.181761 5.966488 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206955 6.988947 4.556937 5.337559 4.233853 43 H 6.830303 5.665768 6.565514 8.234416 9.341153 44 H 7.102120 8.264604 3.738353 4.569110 6.585324 45 H 7.989528 6.769620 7.381986 9.192509 11.158742 46 H 5.410894 4.803207 4.449695 5.924741 9.460680 47 H 9.690120 8.521469 8.767009 10.624907 13.251732 48 H 7.718283 7.075756 6.508710 7.981314 11.877478 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392873 7.468863 0.000000 44 H 5.468304 4.156283 9.291935 0.000000 45 H 11.550394 9.158396 2.244361 10.207883 0.000000 46 H 8.378421 8.120471 4.776497 7.796879 4.282069 47 H 13.082084 11.137513 4.688861 11.499871 2.448300 48 H 10.402217 10.322473 6.323702 9.440351 4.943850 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067820810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669658814 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1852. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1852. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 809 239. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000601 -0.000003402 -0.000001908 2 9 0.000000393 -0.000003323 -0.000000906 3 9 0.000000119 0.000000007 -0.000000521 4 8 -0.000000178 0.000001306 0.000000662 5 7 -0.000000654 -0.000001842 0.000003268 6 7 0.000000331 0.000000049 -0.000001269 7 7 -0.000000574 -0.000000082 0.000003817 8 7 -0.000000888 -0.000002431 0.000005156 9 7 -0.000000254 0.000004849 0.000000301 10 6 0.000000004 -0.000000286 -0.000000031 11 6 0.000000396 -0.000000634 -0.000001852 12 6 -0.000000174 -0.000001883 0.000001268 13 6 -0.000000019 -0.000000231 -0.000000066 14 6 0.000000620 0.000001032 -0.000003115 15 6 0.000000601 -0.000000890 -0.000001838 16 6 0.000000188 -0.000001762 -0.000000513 17 6 -0.000000094 0.000001414 0.000000161 18 6 0.000000184 -0.000000677 -0.000001626 19 6 0.000000396 -0.000001700 -0.000000633 20 6 -0.000000128 0.000001515 -0.000000012 21 6 -0.000000693 -0.000002646 0.000003519 22 6 0.000000547 -0.000002378 -0.000001615 23 6 0.000000026 -0.000000074 -0.000000388 24 6 0.000000205 0.000000499 -0.000000992 25 6 -0.000001324 -0.000000452 0.000005248 26 6 0.000000217 -0.000000180 -0.000000987 27 6 0.000000019 0.000002325 -0.000000635 28 6 0.000000151 0.000000979 -0.000000828 29 6 -0.000000056 0.000003423 -0.000000134 30 6 0.000000029 0.000002799 -0.000000452 31 6 -0.000000779 0.000003767 0.000000328 32 1 0.000000635 -0.000001808 -0.000002388 33 1 -0.000000227 -0.000001612 0.000001649 34 1 0.000000045 -0.000003145 0.000000774 35 1 0.000000406 0.000002187 -0.000002567 36 1 0.000000608 0.000001339 -0.000003175 37 1 0.000000904 0.000000730 -0.000004417 38 1 -0.000000526 0.000001451 0.000001919 39 1 -0.000000276 0.000002614 0.000000460 40 1 0.000000402 -0.000002926 -0.000001030 41 1 -0.000000240 0.000002770 0.000000220 42 1 -0.000000319 -0.000004166 0.000003005 43 1 0.000000620 -0.000003402 -0.000001632 44 1 -0.000001346 0.000000406 0.000006213 45 1 0.000000399 -0.000001576 -0.000001331 46 1 -0.000000044 0.000002837 -0.000000524 47 1 0.000000106 0.000000385 -0.000000696 48 1 -0.000000360 0.000004825 0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000067 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 2.68D-11 DEPred=-1.33D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-8.64355051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31398 0.68602 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 0.00000 -0.00000 2.65775 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 -0.00000 0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 -0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 0.00000 2.62681 R25 2.63089 0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 0.00000 2.62326 R31 2.04019 0.00000 -0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 -0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 -0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92364 0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 -0.00000 0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 0.00000 -0.00000 2.09396 A45 2.00004 0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 0.00000 -0.00000 0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 0.00000 -0.00000 2.13278 A63 2.12405 0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 0.00000 -0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 0.00000 -0.00000 0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 -0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 -0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00001 0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 -0.00000 3.13147 D13 1.97097 -0.00000 -0.00001 0.00000 -0.00001 1.97096 D14 -2.23646 0.00000 -0.00001 0.00000 -0.00001 -2.23646 D15 -0.16931 -0.00000 -0.00001 0.00000 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 -0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00001 -0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00001 -0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 -0.00000 0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 -0.00000 0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 -0.00000 1.21776 D36 1.16959 0.00000 -0.00000 0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 0.00000 -0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 -0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 -0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 -0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D59 1.04740 0.00000 0.00000 -0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 -0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 -0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 -0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 -0.00001 0.00000 -0.00001 1.84482 D64 -1.29073 -0.00000 -0.00001 0.00000 -0.00001 -1.29074 D65 -2.27492 -0.00000 -0.00001 0.00000 -0.00001 -2.27493 D66 0.87271 -0.00000 -0.00001 0.00000 -0.00001 0.87270 D67 -0.18638 -0.00000 -0.00001 0.00000 -0.00001 -0.18638 D68 2.96125 -0.00000 -0.00001 0.00000 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00756 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.07001 -0.00000 -0.00003 -0.00000 -0.00003 -3.07005 D90 0.07128 -0.00000 -0.00003 -0.00000 -0.00003 0.07125 D91 0.07358 -0.00000 -0.00004 -0.00000 -0.00004 0.07354 D92 -3.06831 -0.00000 -0.00004 -0.00000 -0.00004 -3.06835 D93 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.112063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564429 2.599777 2 9 0 -3.557543 -0.955201 1.729967 3 9 0 -6.923254 -0.957184 -1.512645 4 8 0 -0.782797 0.323019 -1.210285 5 7 0 -2.190478 1.985942 0.815542 6 7 0 1.565189 -1.041341 0.233706 7 7 0 -1.982642 2.729251 -0.292317 8 7 0 -3.806299 3.454634 0.811000 9 7 0 8.667007 0.761031 -1.745554 10 6 0 -1.503978 -0.181569 -0.113330 11 6 0 -0.863018 -1.542981 0.272749 12 6 0 -1.380919 0.814006 1.059678 13 6 0 -2.968598 -0.394083 -0.487067 14 6 0 -0.774501 -2.470711 -0.935642 15 6 0 0.493437 -1.360963 0.887045 16 6 0 -3.929607 -0.773107 0.443006 17 6 0 -3.407209 -0.213341 -1.795955 18 6 0 2.658349 -0.932580 1.061959 19 6 0 -5.260547 -0.969040 0.133872 20 6 0 -4.733951 -0.399447 -2.159452 21 6 0 -3.286279 2.421623 1.449546 22 6 0 2.399022 -1.179758 2.382812 23 6 0 -5.637144 -0.774503 -1.182859 24 6 0 3.955752 -0.572924 0.480570 25 6 0 -2.976687 3.597027 -0.247145 26 6 0 5.120961 -0.528705 1.253754 27 6 0 4.036986 -0.265457 -0.881520 28 6 0 6.333023 -0.185291 0.687635 29 6 0 5.244350 0.078578 -1.459336 30 6 0 6.401076 0.120841 -0.675771 31 6 0 7.651091 0.474188 -1.265735 32 1 0 -1.516352 -1.984671 1.025794 33 1 0 -0.338589 1.115786 1.145180 34 1 0 -1.705202 0.377039 1.998918 35 1 0 -0.101484 -2.047681 -1.677023 36 1 0 -1.756168 -2.607083 -1.386161 37 1 0 -0.393831 -3.444385 -0.632701 38 1 0 -1.026783 1.259142 -1.300727 39 1 0 -2.679455 0.074528 -2.539656 40 1 0 -5.971758 -1.258718 0.891671 41 1 0 -5.066921 -0.258361 -3.176677 42 1 0 -3.653716 1.967981 2.354739 43 1 0 3.073733 -1.158484 3.221081 44 1 0 -3.098692 4.356358 -1.001194 45 1 0 5.086034 -0.768825 2.306786 46 1 0 3.137235 -0.299734 -1.477160 47 1 0 7.227839 -0.154795 1.291992 48 1 0 5.298207 0.315193 -2.512087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433318 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518674 4.240064 6.279773 0.000000 5 N 4.941224 3.369771 6.040000 2.975038 0.000000 6 N 2.557699 5.337471 8.666631 3.075650 4.858808 7 N 5.852286 4.488332 6.283999 2.841170 1.350205 8 N 7.008608 4.511432 5.880380 4.799392 2.183564 9 N 9.328493 12.824364 15.686387 9.475081 11.222504 10 C 3.786666 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543396 2.883933 6.361716 2.398238 1.445137 13 C 4.970093 2.361557 4.124099 2.411432 2.822548 14 C 3.954063 4.140961 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210161 1.351983 3.580555 3.719849 3.282636 17 C 6.197010 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251725 9.921507 4.310581 5.664770 19 C 6.520912 2.334081 2.340032 4.850404 4.315312 20 C 7.351536 4.101266 2.349995 4.127287 4.583658 21 C 5.785900 3.399288 5.780873 4.212631 1.338865 22 C 1.710317 5.996440 10.105886 5.029180 5.791502 23 C 7.462298 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626056 11.066767 5.110337 6.666044 25 C 6.972035 4.996913 6.157736 4.057083 2.083992 26 C 4.692396 8.702017 12.365260 6.453780 7.744199 27 C 4.963132 8.060550 11.000166 4.866692 6.835943 28 C 6.063433 9.975094 13.459789 7.382098 8.796629 29 C 6.277312 9.418793 12.211725 6.037241 8.005609 30 C 6.748423 10.301433 13.394038 7.206567 8.917254 31 C 8.171208 11.689775 14.646546 8.435425 10.172197 32 H 2.788453 2.392097 6.060857 3.295995 4.032917 33 H 3.236862 3.872031 7.397232 2.524681 2.072516 34 H 3.184681 2.297469 6.429563 3.339570 2.055345 35 H 4.386796 4.974478 6.910336 2.510428 5.181398 36 H 4.820707 3.960292 5.425582 3.092552 5.111946 37 H 3.909473 4.667687 7.042288 3.831217 5.900321 38 H 5.131448 4.526938 6.302807 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329439 3.892294 40 H 6.938940 2.573578 2.603267 5.817683 4.983141 41 H 8.298887 5.180634 2.589078 4.749571 5.408200 42 H 5.648159 2.990749 5.848343 4.863895 2.123798 43 H 2.442509 6.799894 11.062930 6.058438 6.586801 44 H 7.925265 5.990196 6.566779 4.655633 3.121579 45 H 4.421377 8.664807 12.603434 6.928571 7.922133 46 H 4.892391 7.452205 10.082011 3.978152 6.234206 47 H 6.760357 10.823906 14.448642 8.405949 9.670288 48 H 7.097906 9.901173 12.328095 6.218790 8.363307 6 7 8 9 10 6 N 0.000000 7 N 5.203957 0.000000 8 N 7.028509 2.251491 0.000000 9 N 7.589587 10.927068 13.014408 0.000000 10 C 3.206155 2.955339 4.401936 10.344157 0.000000 11 C 2.479790 4.452507 5.824840 10.010165 1.553489 12 C 3.578281 2.420356 3.594054 10.432303 1.543457 13 C 4.636128 3.281044 4.147209 11.760331 1.526419 14 C 2.980709 5.377088 6.881298 10.012103 2.539390 15 C 1.295247 4.924603 6.456274 8.845376 2.526141 16 C 5.505319 4.074049 4.245517 12.877036 2.557949 17 C 5.434138 3.598495 4.517690 12.113572 2.540576 18 C 1.375802 6.064806 7.816796 6.845028 4.389794 19 C 6.826849 4.960207 4.705553 14.159878 3.846171 20 C 6.768929 4.565593 4.953591 13.457477 3.829727 21 C 6.083349 2.197314 1.321087 12.483881 3.520765 22 C 2.309349 6.452568 7.902795 7.752271 4.739252 23 C 7.345166 5.140500 5.021262 14.397334 4.310281 24 C 2.448499 6.838585 8.750991 5.378753 5.505863 25 C 6.509556 1.320303 1.352110 12.077405 4.057655 26 C 3.734542 7.966542 9.785652 4.820136 6.773421 27 C 2.820550 6.749175 8.844253 4.820511 5.594589 28 C 4.865296 8.865954 10.773584 3.501916 7.877826 29 C 4.202003 7.785719 9.923025 3.501749 6.886170 30 C 5.056047 8.788491 10.840441 2.586257 7.930805 31 C 6.448515 9.941914 12.019470 1.159565 9.250586 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018005 2.715249 4.196057 9.464828 2.150606 34 H 3.977842 3.295395 3.911182 11.034094 2.194111 35 H 2.727894 5.317447 7.084587 9.207605 2.809715 36 H 4.013345 5.451994 6.765719 10.959742 2.750785 37 H 3.219168 6.383883 7.831070 10.051008 3.485418 38 H 3.790122 2.022814 4.123746 9.716767 1.926986 39 H 5.191695 3.547342 4.890991 11.394914 2.708208 40 H 7.568735 5.763573 5.187621 15.010923 4.704396 41 H 7.498577 5.172826 5.592590 13.845868 4.699421 42 H 6.386844 3.221634 2.148615 13.041064 3.915776 43 H 3.348707 7.281852 8.626944 7.722481 5.747007 44 H 7.239608 2.096557 2.144263 12.325264 4.891237 45 H 4.094909 8.304099 9.957337 5.620079 7.044863 46 H 2.438928 6.065620 8.218492 5.636988 4.838890 47 H 5.828511 9.780630 11.619446 3.483766 8.844223 48 H 4.828559 7.985350 10.187787 3.483556 7.229835 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400711 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432141 5.994421 5.376860 22 C 3.901948 4.473671 6.137168 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919832 5.544277 6.993921 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641911 8.275841 6.581893 4.716048 27 C 5.193693 5.855526 7.017859 5.293060 4.109099 28 C 7.334743 7.787292 9.377829 7.640358 5.960095 29 C 6.552062 7.126042 8.283793 6.557416 5.490807 30 C 7.512327 8.003231 9.385710 7.633648 6.287952 31 C 8.884028 9.332750 10.683539 8.931517 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153940 5.039863 3.415770 5.640876 6.466005 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944646 2.859099 3.758270 6.230447 5.516781 43 H 4.933407 5.329756 7.130528 5.814567 3.485204 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334655 6.773635 8.533649 6.910545 4.843371 46 H 4.539810 5.299970 6.186307 4.506448 3.702073 47 H 8.272116 8.666214 10.353243 8.623415 6.853539 48 H 7.012048 7.590589 8.540717 6.864709 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410761 4.182217 6.836631 4.138276 4.804067 22 C 6.631723 7.218613 1.368576 7.985682 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715249 1.466499 9.231321 9.083543 25 C 4.525752 4.135585 7.347430 5.119586 4.766204 26 C 9.090095 9.062553 2.502870 10.451016 10.430051 27 C 8.091889 7.500329 2.474429 9.379241 8.864558 28 C 10.282361 10.051921 3.768525 11.633219 11.429334 29 C 9.407750 8.663025 3.750569 10.676548 10.014248 30 C 10.429468 9.877699 4.258803 11.740392 11.245480 31 C 11.772345 11.092332 5.685475 13.067219 12.447941 32 H 2.762486 3.830825 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631029 5.440120 5.704010 34 H 2.948164 4.200766 4.651190 4.234478 5.202720 35 H 4.557805 3.782429 4.045015 5.573037 4.940563 36 H 3.381295 2.936642 5.318385 4.156243 3.786664 37 H 4.560108 4.568725 4.300795 5.513609 5.517178 38 H 3.949307 2.842514 4.895522 4.994760 4.151074 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353266 4.695444 7.065884 4.017492 5.210522 43 H 7.544069 8.250246 2.210291 8.889711 9.512423 44 H 5.393287 4.648546 8.085357 5.858486 5.160747 45 H 9.206274 9.448610 2.733142 10.574185 10.794250 46 H 7.338350 6.552774 2.660254 8.577071 7.901331 47 H 11.206770 11.074434 4.640916 12.568374 12.452178 48 H 9.750360 8.750797 4.615148 10.960731 10.063759 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761444 8.801034 0.000000 24 C 7.896407 2.531834 9.738136 0.000000 25 C 2.087146 7.657192 5.202294 8.122609 0.000000 26 C 8.912040 3.017879 11.033328 1.399100 9.211203 27 C 8.141528 3.764935 9.692199 1.398722 8.031987 28 C 9.995373 4.397608 12.129749 2.417551 10.092098 29 C 9.312524 4.943825 10.918384 2.418300 9.024098 30 C 10.181131 5.202204 12.082116 2.792497 10.010496 31 C 11.436403 6.605427 13.347033 4.219188 11.123817 32 H 4.767352 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780974 6.088320 4.662062 3.880037 34 H 2.642336 4.406318 5.187477 5.937525 4.126717 35 H 6.316093 4.846450 5.701641 4.826104 6.494157 36 H 5.972467 5.788611 4.296702 6.344172 6.424796 37 H 6.863822 4.692748 5.909591 5.329497 7.510078 38 H 3.744420 5.590423 5.040341 5.599566 3.221469 39 H 4.668064 7.182955 3.362987 7.318943 4.213307 40 H 4.589982 8.502923 2.156410 9.959658 5.817698 41 H 5.635152 9.353993 2.137023 9.740793 5.274016 42 H 1.077115 6.822366 4.895896 8.238490 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441034 44 H 3.128021 8.504407 5.727345 8.732619 1.077061 45 H 9.000526 2.719317 11.276711 2.156614 9.517915 46 H 7.565245 4.027255 8.792142 2.139464 7.353756 47 H 10.826331 5.055484 13.115515 3.397027 10.980777 48 H 9.686330 5.882192 11.069606 3.398077 9.185546 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060075 7.492660 8.367447 33 H 5.702879 5.016075 6.812677 6.247281 7.051870 34 H 6.926192 6.456194 8.163867 7.768196 8.539984 35 H 6.178242 4.575596 7.103730 5.757283 6.927357 36 H 7.654000 6.268852 8.694867 7.498359 8.630577 37 H 6.517119 5.458904 7.590490 6.699528 7.673555 38 H 6.893223 5.304893 7.759299 6.383259 7.540516 39 H 8.694845 6.926440 9.576412 7.997111 9.269965 40 H 11.122610 10.213018 12.353199 11.537620 12.547792 41 H 11.112819 9.388766 12.037316 10.458733 11.743649 42 H 9.189155 8.637622 10.351366 9.863701 10.662774 43 H 2.908288 4.307748 4.241277 5.305489 5.281415 44 H 9.824018 8.502552 10.603583 9.386994 10.406301 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370134 3.318767 0.000000 34 H 9.909975 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246006 4.686546 0.000000 36 H 9.899761 2.502486 4.719848 4.512907 1.770738 37 H 8.970882 2.478189 4.894800 4.821658 1.768292 38 H 8.713373 4.021779 2.544921 3.482242 3.454397 39 H 10.416466 4.278498 4.487971 4.651809 3.448744 40 H 13.901057 4.516154 6.118425 4.701617 6.456065 41 H 12.881621 5.766060 6.551629 6.204165 5.486911 42 H 11.964026 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596260 5.166210 5.904582 44 H 11.432369 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834525 5.858979 6.894104 6.664574 46 H 4.584599 5.546140 4.578397 5.999194 3.685725 47 H 2.667719 8.937572 7.673772 8.976737 8.131239 48 H 2.667347 8.015247 6.766833 8.330709 5.952912 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061706 4.609045 2.381088 0.000000 40 H 4.977731 6.181757 5.966491 4.938706 0.000000 41 H 4.436612 6.201639 4.705818 2.493313 4.286128 42 H 6.206950 6.988944 4.556935 5.337551 4.233849 43 H 6.830305 5.665773 6.565508 8.234414 9.341151 44 H 7.102118 8.264602 3.738352 4.569102 6.585327 45 H 7.989543 6.769648 7.381961 9.192501 11.158733 46 H 5.410873 4.803163 4.449750 5.924766 9.460697 47 H 9.690130 8.521485 8.766995 10.624904 13.251728 48 H 7.718265 7.075720 6.508758 7.981338 11.877495 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392871 7.468862 0.000000 44 H 5.468298 4.156283 9.291927 0.000000 45 H 11.550388 9.158365 2.244354 10.207840 0.000000 46 H 8.378440 8.120530 4.776500 7.796956 4.282069 47 H 13.082082 11.137498 4.688857 11.499846 2.448299 48 H 10.402236 10.322530 6.323704 9.440430 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900746 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064753423 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666591402 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000720 -0.000003227 -0.000002112 2 9 0.000000415 -0.000003345 -0.000000774 3 9 0.000000122 0.000000009 -0.000000519 4 8 -0.000000240 0.000001401 0.000000632 5 7 -0.000000409 -0.000001689 0.000002790 6 7 0.000000283 0.000000148 -0.000001495 7 7 -0.000000977 -0.000000198 0.000004048 8 7 -0.000001056 -0.000002046 0.000005014 9 7 -0.000000403 0.000004827 0.000000372 10 6 0.000000018 -0.000000273 0.000000041 11 6 0.000000480 -0.000000612 -0.000001855 12 6 -0.000000187 -0.000001794 0.000001361 13 6 0.000000081 -0.000000208 -0.000000176 14 6 0.000000597 0.000001019 -0.000003086 15 6 0.000000291 -0.000001095 -0.000001620 16 6 0.000000236 -0.000001730 -0.000000558 17 6 -0.000000157 0.000001397 0.000000137 18 6 0.000000445 -0.000000663 -0.000001157 19 6 0.000000201 -0.000001709 -0.000000717 20 6 -0.000000104 0.000001495 0.000000053 21 6 -0.000000548 -0.000002962 0.000003705 22 6 0.000000496 -0.000002491 -0.000001671 23 6 0.000000119 -0.000000047 -0.000000426 24 6 0.000000163 0.000000490 -0.000000967 25 6 -0.000000942 -0.000000629 0.000005167 26 6 0.000000298 -0.000000194 -0.000001030 27 6 -0.000000048 0.000002344 -0.000000611 28 6 0.000000075 0.000000902 -0.000000704 29 6 -0.000000145 0.000003474 -0.000000248 30 6 -0.000000108 0.000002738 -0.000000224 31 6 -0.000000279 0.000003890 0.000000074 32 1 0.000000638 -0.000001813 -0.000002378 33 1 -0.000000264 -0.000001636 0.000001648 34 1 0.000000044 -0.000003166 0.000000794 35 1 0.000000416 0.000002200 -0.000002595 36 1 0.000000597 0.000001333 -0.000003189 37 1 0.000000913 0.000000716 -0.000004421 38 1 -0.000000503 0.000001418 0.000001900 39 1 -0.000000282 0.000002596 0.000000478 40 1 0.000000417 -0.000002919 -0.000001005 41 1 -0.000000232 0.000002758 0.000000251 42 1 -0.000000422 -0.000004224 0.000003146 43 1 0.000000578 -0.000003411 -0.000001723 44 1 -0.000001394 0.000000439 0.000006220 45 1 0.000000394 -0.000001625 -0.000001351 46 1 -0.000000098 0.000002880 -0.000000560 47 1 0.000000113 0.000000346 -0.000000732 48 1 -0.000000353 0.000004888 0.000000074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006220 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000030 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= -8.64D-12 DEPred=-3.11D-11 R= 2.78D-01 Trust test= 2.78D-01 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-1.27840223D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72756 0.27244 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 0.00000 2.73091 R9 2.53009 0.00000 -0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 -0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 -0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 0.00000 2.05126 R24 2.62681 0.00000 -0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 -0.00000 0.00000 0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 0.00000 -0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 -0.00000 0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 -0.00000 0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 0.00000 1.92168 A33 1.90159 -0.00000 -0.00000 0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 -0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 -0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 0.00000 -0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 -0.00000 -0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 -0.00000 0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 0.00000 2.14136 A56 2.21586 0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 -0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 -0.00000 0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 -0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 -0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 -0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 -0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 -0.00000 0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 -0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 -0.00000 0.00000 -0.00000 -3.01607 D19 0.13198 0.00000 -0.00000 0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 -0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 -0.00000 0.00000 -3.04001 D49 0.10128 0.00000 0.00000 -0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 0.00000 -0.00000 -1.04232 D58 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 -0.00000 0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 -0.00000 0.00000 1.84482 D64 -1.29074 0.00000 0.00000 -0.00000 0.00000 -1.29074 D65 -2.27493 0.00000 0.00000 -0.00000 0.00000 -2.27492 D66 0.87270 0.00000 0.00000 -0.00000 0.00000 0.87270 D67 -0.18638 0.00000 0.00000 -0.00000 0.00000 -0.18638 D68 2.96124 0.00000 0.00000 -0.00000 0.00000 2.96124 D69 0.00562 0.00000 -0.00000 0.00000 -0.00000 0.00562 D70 3.13874 0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 -0.00000 0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07005 0.00000 0.00001 0.00000 0.00001 -3.07004 D90 0.07125 0.00000 0.00001 0.00000 0.00001 0.07126 D91 0.07354 0.00000 0.00001 0.00000 0.00001 0.07355 D92 -3.06835 0.00000 0.00001 0.00000 0.00001 -3.06834 D93 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 -0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 -0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.265512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564430 2.599779 2 9 0 -3.557543 -0.955198 1.729968 3 9 0 -6.923253 -0.957184 -1.512645 4 8 0 -0.782796 0.323016 -1.210285 5 7 0 -2.190477 1.985942 0.815539 6 7 0 1.565189 -1.041341 0.233708 7 7 0 -1.982640 2.729250 -0.292320 8 7 0 -3.806296 3.454635 0.810995 9 7 0 8.667003 0.761037 -1.745555 10 6 0 -1.503977 -0.181570 -0.113330 11 6 0 -0.863019 -1.542982 0.272752 12 6 0 -1.380919 0.814006 1.059677 13 6 0 -2.968598 -0.394084 -0.487067 14 6 0 -0.774502 -2.470714 -0.935638 15 6 0 0.493436 -1.360964 0.887047 16 6 0 -3.929607 -0.773105 0.443007 17 6 0 -3.407208 -0.213343 -1.795956 18 6 0 2.658349 -0.932581 1.061960 19 6 0 -5.260547 -0.969039 0.133872 20 6 0 -4.733950 -0.399449 -2.159453 21 6 0 -3.286277 2.421626 1.449542 22 6 0 2.399022 -1.179759 2.382813 23 6 0 -5.637144 -0.774504 -1.182859 24 6 0 3.955752 -0.572924 0.480571 25 6 0 -2.976684 3.597027 -0.247150 26 6 0 5.120963 -0.528716 1.253752 27 6 0 4.036982 -0.265445 -0.881517 28 6 0 6.333024 -0.185301 0.687632 29 6 0 5.244345 0.078592 -1.459333 30 6 0 6.401074 0.120844 -0.675771 31 6 0 7.651088 0.474193 -1.265735 32 1 0 -1.516353 -1.984671 1.025797 33 1 0 -0.338589 1.115786 1.145179 34 1 0 -1.705202 0.377041 1.998917 35 1 0 -0.101484 -2.047685 -1.677020 36 1 0 -1.756169 -2.607086 -1.386157 37 1 0 -0.393833 -3.444387 -0.632696 38 1 0 -1.026782 1.259139 -1.300728 39 1 0 -2.679453 0.074523 -2.539656 40 1 0 -5.971759 -1.258715 0.891671 41 1 0 -5.066920 -0.258365 -3.176677 42 1 0 -3.653715 1.967984 2.354736 43 1 0 3.073733 -1.158484 3.221082 44 1 0 -3.098688 4.356357 -1.001200 45 1 0 5.086039 -0.768848 2.306782 46 1 0 3.137229 -0.299713 -1.477154 47 1 0 7.227843 -0.154814 1.291986 48 1 0 5.298199 0.315217 -2.512082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433320 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518675 4.240064 6.279773 0.000000 5 N 4.941226 3.369771 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666630 3.075649 4.858806 7 N 5.852288 4.488332 6.283999 2.841170 1.350205 8 N 7.008611 4.511432 5.880381 4.799392 2.183564 9 N 9.328493 12.824362 15.686384 9.475077 11.222498 10 C 3.786667 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384906 3.809208 12 C 3.543399 2.883933 6.361716 2.398238 1.445137 13 C 4.970094 2.361557 4.124099 2.411432 2.822548 14 C 3.954062 4.140961 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210162 1.351983 3.580555 3.719849 3.282636 17 C 6.197011 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251725 9.921507 4.310580 5.664770 19 C 6.520914 2.334081 2.340032 4.850404 4.315312 20 C 7.351536 4.101266 2.349995 4.127286 4.583658 21 C 5.785902 3.399288 5.780874 4.212631 1.338865 22 C 1.710317 5.996441 10.105887 5.029180 5.791504 23 C 7.462299 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626056 11.066766 5.110336 6.666042 25 C 6.972037 4.996913 6.157737 4.057083 2.083992 26 C 4.692397 8.702019 12.365261 6.453781 7.744203 27 C 4.963132 8.060547 11.000163 4.866686 6.835933 28 C 6.063433 9.975095 13.459789 7.382098 8.796631 29 C 6.277312 9.418790 12.211721 6.037234 8.005598 30 C 6.748423 10.301432 13.394036 7.206564 8.917249 31 C 8.171207 11.689774 14.646543 8.435421 10.172191 32 H 2.788453 2.392098 6.060857 3.295995 4.032917 33 H 3.236864 3.872030 7.397232 2.524681 2.072516 34 H 3.184684 2.297469 6.429564 3.339570 2.055345 35 H 4.386795 4.974478 6.910336 2.510428 5.181398 36 H 4.820707 3.960293 5.425581 3.092553 5.111946 37 H 3.909471 4.667688 7.042288 3.831217 5.900321 38 H 5.131449 4.526937 6.302807 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892294 40 H 6.938941 2.573578 2.603267 5.817683 4.983141 41 H 8.298888 5.180634 2.589078 4.749571 5.408200 42 H 5.648162 2.990749 5.848343 4.863894 2.123798 43 H 2.442509 6.799895 11.062931 6.058438 6.586802 44 H 7.925267 5.990196 6.566779 4.655633 3.121579 45 H 4.421378 8.664811 12.603436 6.928574 7.922143 46 H 4.892390 7.452199 10.082006 3.978141 6.234189 47 H 6.760357 10.823908 14.448642 8.405951 9.670293 48 H 7.097905 9.901168 12.328089 6.218781 8.363292 6 7 8 9 10 6 N 0.000000 7 N 5.203955 0.000000 8 N 7.028508 2.251491 0.000000 9 N 7.589586 10.927061 13.014401 0.000000 10 C 3.206154 2.955339 4.401936 10.344154 0.000000 11 C 2.479790 4.452507 5.824840 10.010164 1.553489 12 C 3.578280 2.420356 3.594054 10.432299 1.543457 13 C 4.636128 3.281044 4.147209 11.760328 1.526419 14 C 2.980710 5.377088 6.881298 10.012103 2.539390 15 C 1.295247 4.924602 6.456274 8.845376 2.526140 16 C 5.505319 4.074049 4.245517 12.877033 2.557949 17 C 5.434137 3.598495 4.517691 12.113568 2.540576 18 C 1.375802 6.064805 7.816796 6.845028 4.389794 19 C 6.826849 4.960207 4.705554 14.159876 3.846171 20 C 6.768928 4.565594 4.953592 13.457473 3.829727 21 C 6.083348 2.197314 1.321087 12.483875 3.520765 22 C 2.309349 6.452569 7.902797 7.752271 4.739253 23 C 7.345166 5.140500 5.021262 14.397331 4.310281 24 C 2.448499 6.838582 8.750988 5.378753 5.505862 25 C 6.509554 1.320303 1.352110 12.077397 4.057655 26 C 3.734542 7.966546 9.785657 4.820136 6.773423 27 C 2.820550 6.749162 8.844241 4.820511 5.594584 28 C 4.865296 8.865956 10.773587 3.501916 7.877826 29 C 4.202003 7.785706 9.923012 3.501749 6.886165 30 C 5.056047 8.788485 10.840435 2.586257 7.930802 31 C 6.448515 9.941908 12.019463 1.159565 9.250583 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018004 2.715249 4.196057 9.464823 2.150606 34 H 3.977842 3.295395 3.911182 11.034091 2.194111 35 H 2.727894 5.317447 7.084587 9.207605 2.809715 36 H 4.013345 5.451994 6.765719 10.959742 2.750785 37 H 3.219169 6.383882 7.831070 10.051010 3.485418 38 H 3.790121 2.022814 4.123746 9.716761 1.926986 39 H 5.191694 3.547343 4.890992 11.394910 2.708208 40 H 7.568735 5.763573 5.187621 15.010920 4.704396 41 H 7.498576 5.172827 5.592591 13.845864 4.699421 42 H 6.386843 3.221634 2.148615 13.041059 3.915776 43 H 3.348707 7.281853 8.626946 7.722482 5.747008 44 H 7.239606 2.096557 2.144263 12.325254 4.891237 45 H 4.094908 8.304110 9.957349 5.620079 7.044867 46 H 2.438929 6.065600 8.218473 5.636988 4.838881 47 H 5.828510 9.780636 11.619453 3.483766 8.844225 48 H 4.828559 7.985331 10.187768 3.483556 7.229828 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538415 3.649100 1.392205 3.573095 4.871402 18 C 3.659983 4.400711 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712472 4.803966 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432142 5.994421 5.376860 22 C 3.901948 4.473672 6.137169 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919832 5.544275 6.993920 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641915 8.275842 6.581891 4.716048 27 C 5.193692 5.855518 7.017855 5.293063 4.109099 28 C 7.334743 7.787294 9.377829 7.640356 5.960095 29 C 6.552062 7.126035 8.283789 6.557419 5.490807 30 C 7.512327 8.003228 9.385707 7.633649 6.287951 31 C 8.884028 9.332747 10.683537 8.931518 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718251 3.897208 2.125164 3.560891 4.885709 40 H 5.153940 5.039863 3.415770 5.640876 6.466006 41 H 5.587628 5.716929 3.413998 5.323682 6.974750 42 H 4.944646 2.859099 3.758270 6.230447 5.516781 43 H 4.933408 5.329758 7.130529 5.814567 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334655 6.773643 8.533652 6.910541 4.843371 46 H 4.539810 5.299957 6.186300 4.506454 3.702073 47 H 8.272115 8.666219 10.353245 8.623412 6.853539 48 H 7.012048 7.590578 8.540710 6.864714 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182217 6.836630 4.138276 4.804067 22 C 6.631724 7.218613 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715247 1.466499 9.231320 9.083541 25 C 4.525752 4.135586 7.347430 5.119586 4.766204 26 C 9.090096 9.062553 2.502870 10.451017 10.430052 27 C 8.091886 7.500325 2.474429 9.379238 8.864554 28 C 10.282361 10.051921 3.768525 11.633219 11.429333 29 C 9.407746 8.663020 3.750569 10.676544 10.014243 30 C 10.429467 9.877696 4.258803 11.740390 11.245477 31 C 11.772342 11.092328 5.685474 13.067216 12.447937 32 H 2.762487 3.830825 4.305384 3.980708 4.797049 33 H 4.117811 4.453457 3.631029 5.440120 5.704010 34 H 2.948164 4.200766 4.651191 4.234478 5.202720 35 H 4.557805 3.782428 4.045015 5.573036 4.940562 36 H 3.381295 2.936642 5.318385 4.156242 3.786663 37 H 4.560108 4.568725 4.300795 5.513609 5.517178 38 H 3.949307 2.842514 4.895521 4.994760 4.151075 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353267 4.695444 7.065884 4.017493 5.210523 43 H 7.544070 8.250246 2.210291 8.889712 9.512424 44 H 5.393287 4.648546 8.085356 5.858486 5.160748 45 H 9.206277 9.448612 2.733142 10.574188 10.794252 46 H 7.338344 6.552767 2.660254 8.577066 7.901325 47 H 11.206772 11.074435 4.640916 12.568376 12.452179 48 H 9.750354 8.750790 4.615148 10.960726 10.063752 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761444 8.801035 0.000000 24 C 7.896405 2.531834 9.738135 0.000000 25 C 2.087146 7.657193 5.202295 8.122606 0.000000 26 C 8.912045 3.017880 11.033329 1.399100 9.211208 27 C 8.141517 3.764934 9.692195 1.398722 8.031974 28 C 9.995376 4.397608 12.129749 2.417550 10.092100 29 C 9.312513 4.943825 10.918379 2.418300 9.024084 30 C 10.181126 5.202204 12.082113 2.792497 10.010490 31 C 11.436397 6.605427 13.347030 4.219188 11.123810 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780976 6.088320 4.662060 3.880037 34 H 2.642336 4.406320 5.187478 5.937525 4.126717 35 H 6.316093 4.846449 5.701641 4.826104 6.494156 36 H 5.972467 5.788611 4.296702 6.344173 6.424796 37 H 6.863822 4.692747 5.909591 5.329498 7.510078 38 H 3.744420 5.590423 5.040341 5.599564 3.221469 39 H 4.668065 7.182955 3.362987 7.318941 4.213308 40 H 4.589983 8.502924 2.156410 9.959658 5.817699 41 H 5.635153 9.353993 2.137022 9.740791 5.274018 42 H 1.077115 6.822368 4.895897 8.238489 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441035 44 H 3.128021 8.504408 5.727346 8.732616 1.077061 45 H 9.000537 2.719318 11.276713 2.156614 9.517927 46 H 7.565228 4.027254 8.792136 2.139464 7.353735 47 H 10.826337 5.055485 13.115515 3.397027 10.980784 48 H 9.686313 5.882192 11.069600 3.398077 9.185526 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702883 5.016065 6.812679 6.247272 7.051866 34 H 6.926196 6.456187 8.163870 7.768190 8.539982 35 H 6.178239 4.575599 7.103728 5.757285 6.927357 36 H 7.653998 6.268855 8.694866 7.498361 8.630577 37 H 6.517115 5.458910 7.590488 6.699534 7.673557 38 H 6.893226 5.304884 7.759299 6.383250 7.540512 39 H 8.694845 6.926435 9.576411 7.997105 9.269961 40 H 11.122611 10.213015 12.353200 11.537617 12.547791 41 H 11.112819 9.388761 12.037315 10.458728 11.743645 42 H 9.189160 8.637613 10.351369 9.863691 10.662771 43 H 2.908289 4.307747 4.241278 5.305488 5.281415 44 H 9.824022 8.502539 10.603585 9.386979 10.406294 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370130 3.318767 0.000000 34 H 9.909972 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246006 4.686546 0.000000 36 H 9.899761 2.502486 4.719848 4.512907 1.770738 37 H 8.970884 2.478189 4.894800 4.821658 1.768292 38 H 8.713368 4.021779 2.544921 3.482242 3.454397 39 H 10.416462 4.278498 4.487972 4.651810 3.448743 40 H 13.901055 4.516154 6.118425 4.701617 6.456065 41 H 12.881617 5.766060 6.551630 6.204165 5.486910 42 H 11.964021 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596261 5.166212 5.904582 44 H 11.432360 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834524 5.858989 6.894112 6.664570 46 H 4.584599 5.546140 4.578382 5.999183 3.685732 47 H 2.667719 8.937571 7.673777 8.976742 8.131236 48 H 2.667347 8.015247 6.766820 8.330700 5.952917 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792708 0.000000 39 H 3.061705 4.609044 2.381088 0.000000 40 H 4.977731 6.181757 5.966490 4.938706 0.000000 41 H 4.436611 6.201639 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337552 4.233849 43 H 6.830305 5.665772 6.565508 8.234414 9.341153 44 H 7.102118 8.264602 3.738351 4.569103 6.585327 45 H 7.989539 6.769640 7.381967 9.192503 11.158737 46 H 5.410878 4.803174 4.449734 5.924758 9.460692 47 H 9.690127 8.521480 8.766998 10.624904 13.251729 48 H 7.718269 7.075729 6.508744 7.981330 11.877490 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392872 7.468864 0.000000 44 H 5.468299 4.156283 9.291929 0.000000 45 H 11.550389 9.158376 2.244357 10.207851 0.000000 46 H 8.378434 8.120515 4.776499 7.796934 4.282069 47 H 13.082082 11.137505 4.688858 11.499852 2.448299 48 H 10.402230 10.322516 6.323703 9.440408 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065576554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667414533 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1511 412. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000642 -0.000003256 -0.000002000 2 9 0.000000404 -0.000003340 -0.000000821 3 9 0.000000116 0.000000008 -0.000000524 4 8 -0.000000230 0.000001375 0.000000631 5 7 -0.000000523 -0.000001727 0.000002969 6 7 0.000000326 0.000000141 -0.000001381 7 7 -0.000000832 -0.000000176 0.000003945 8 7 -0.000000925 -0.000002176 0.000005069 9 7 -0.000000449 0.000004809 0.000000394 10 6 0.000000017 -0.000000289 0.000000021 11 6 0.000000438 -0.000000620 -0.000001847 12 6 -0.000000172 -0.000001816 0.000001337 13 6 0.000000045 -0.000000213 -0.000000127 14 6 0.000000602 0.000001014 -0.000003091 15 6 0.000000464 -0.000001044 -0.000001729 16 6 0.000000230 -0.000001735 -0.000000550 17 6 -0.000000128 0.000001403 0.000000151 18 6 0.000000332 -0.000000647 -0.000001375 19 6 0.000000267 -0.000001705 -0.000000689 20 6 -0.000000107 0.000001502 0.000000024 21 6 -0.000000620 -0.000002890 0.000003655 22 6 0.000000533 -0.000002483 -0.000001684 23 6 0.000000089 -0.000000059 -0.000000400 24 6 0.000000168 0.000000495 -0.000000981 25 6 -0.000001115 -0.000000554 0.000005193 26 6 0.000000188 -0.000000197 -0.000001038 27 6 -0.000000055 0.000002316 -0.000000543 28 6 0.000000070 0.000000887 -0.000000566 29 6 -0.000000290 0.000003436 -0.000000288 30 6 -0.000000184 0.000002724 -0.000000245 31 6 -0.000000055 0.000003957 -0.000000027 32 1 0.000000635 -0.000001812 -0.000002377 33 1 -0.000000247 -0.000001628 0.000001648 34 1 0.000000038 -0.000003161 0.000000788 35 1 0.000000415 0.000002200 -0.000002589 36 1 0.000000601 0.000001333 -0.000003185 37 1 0.000000911 0.000000723 -0.000004422 38 1 -0.000000510 0.000001433 0.000001900 39 1 -0.000000275 0.000002606 0.000000470 40 1 0.000000416 -0.000002921 -0.000001012 41 1 -0.000000237 0.000002763 0.000000239 42 1 -0.000000387 -0.000004202 0.000003082 43 1 0.000000594 -0.000003411 -0.000001683 44 1 -0.000001372 0.000000427 0.000006216 45 1 0.000000404 -0.000001596 -0.000001351 46 1 -0.000000057 0.000002861 -0.000000547 47 1 0.000000153 0.000000376 -0.000000716 48 1 -0.000000329 0.000004868 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000022 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 2.50D-11 DEPred=-3.27D-12 R=-7.66D+00 Trust test=-7.66D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-6.50661597D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12573 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 -0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84482 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29074 -0.00000 0.00000 -0.00000 -0.00000 -1.29074 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87270 -0.00000 0.00000 -0.00000 -0.00000 0.87270 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96124 -0.00000 0.00000 -0.00000 -0.00000 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07004 -0.00000 0.00000 -0.00003 -0.00003 -3.07007 D90 0.07126 -0.00000 0.00000 -0.00003 -0.00003 0.07123 D91 0.07355 -0.00000 0.00000 -0.00003 -0.00003 0.07352 D92 -3.06834 -0.00000 0.00000 -0.00003 -0.00003 -3.06837 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.292000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564429 2.599773 2 9 0 -3.557542 -0.955208 1.729965 3 9 0 -6.923255 -0.957182 -1.512645 4 8 0 -0.782798 0.323024 -1.210283 5 7 0 -2.190480 1.985941 0.815548 6 7 0 1.565190 -1.041341 0.233703 7 7 0 -1.982644 2.729253 -0.292308 8 7 0 -3.806302 3.454630 0.811009 9 7 0 8.667012 0.761021 -1.745553 10 6 0 -1.503979 -0.181567 -0.113330 11 6 0 -0.863018 -1.542980 0.272745 12 6 0 -1.380921 0.814004 1.059681 13 6 0 -2.968599 -0.394081 -0.487067 14 6 0 -0.774500 -2.470706 -0.935649 15 6 0 0.493437 -1.360963 0.887041 16 6 0 -3.929607 -0.773110 0.443005 17 6 0 -3.407210 -0.213334 -1.795955 18 6 0 2.658350 -0.932580 1.061956 19 6 0 -5.260547 -0.969043 0.133871 20 6 0 -4.733952 -0.399440 -2.159452 21 6 0 -3.286282 2.421619 1.449552 22 6 0 2.399021 -1.179756 2.382809 23 6 0 -5.637145 -0.774501 -1.182859 24 6 0 3.955753 -0.572924 0.480568 25 6 0 -2.976690 3.597027 -0.247135 26 6 0 5.120957 -0.528679 1.253759 27 6 0 4.036993 -0.265485 -0.881527 28 6 0 6.333020 -0.185268 0.687640 29 6 0 5.244359 0.078548 -1.459343 30 6 0 6.401079 0.120836 -0.675771 31 6 0 7.651095 0.474181 -1.265734 32 1 0 -1.516351 -1.984673 1.025788 33 1 0 -0.338591 1.115785 1.145184 34 1 0 -1.705203 0.377034 1.998919 35 1 0 -0.101483 -2.047674 -1.677029 36 1 0 -1.756167 -2.607077 -1.386169 37 1 0 -0.393830 -3.444381 -0.632711 38 1 0 -1.026785 1.259148 -1.300722 39 1 0 -2.679457 0.074538 -2.539655 40 1 0 -5.971758 -1.258725 0.891669 41 1 0 -5.066924 -0.258350 -3.176675 42 1 0 -3.653719 1.967973 2.354744 43 1 0 3.073731 -1.158484 3.221079 44 1 0 -3.098696 4.356361 -1.001182 45 1 0 5.086025 -0.768776 2.306797 46 1 0 3.137247 -0.299780 -1.477173 47 1 0 7.227832 -0.154751 1.292003 48 1 0 5.298220 0.315141 -2.512099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433315 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941220 3.369773 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075652 4.858810 7 N 5.852282 4.488334 6.284000 2.841170 1.350205 8 N 7.008604 4.511434 5.880378 4.799392 2.183564 9 N 9.328494 12.824367 15.686392 9.475087 11.222513 10 C 3.786664 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543393 2.883934 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140960 6.358526 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210159 1.351983 3.580555 3.719849 3.282637 17 C 6.197009 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251724 9.921508 4.310581 5.664771 19 C 6.520910 2.334081 2.340032 4.850404 4.315313 20 C 7.351534 4.101266 2.349995 4.127287 4.583657 21 C 5.785896 3.399290 5.780871 4.212631 1.338865 22 C 1.710317 5.996438 10.105885 5.029178 5.791499 23 C 7.462297 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626056 11.066768 5.110339 6.666047 25 C 6.972031 4.996915 6.157735 4.057082 2.083992 26 C 4.692396 8.702013 12.365259 6.453776 7.744188 27 C 4.963133 8.060557 11.000172 4.866704 6.835964 28 C 6.063432 9.975092 13.459789 7.382095 8.796622 29 C 6.277313 9.418800 12.211732 6.037252 8.005629 30 C 6.748423 10.301435 13.394042 7.206572 8.917260 31 C 8.171208 11.689778 14.646550 8.435430 10.172205 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236858 3.872031 7.397232 2.524681 2.072516 34 H 3.184678 2.297469 6.429563 3.339570 2.055345 35 H 4.386797 4.974478 6.910338 2.510428 5.181398 36 H 4.820709 3.960292 5.425582 3.092551 5.111946 37 H 3.909476 4.667686 7.042288 3.831217 5.900321 38 H 5.131445 4.526938 6.302808 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329440 3.892292 40 H 6.938938 2.573578 2.603267 5.817683 4.983143 41 H 8.298886 5.180634 2.589078 4.749571 5.408199 42 H 5.648156 2.990751 5.848341 4.863894 2.123798 43 H 2.442509 6.799891 11.062929 6.058437 6.586798 44 H 7.925261 5.990198 6.566778 4.655632 3.121579 45 H 4.421376 8.664799 12.603429 6.928561 7.922109 46 H 4.892392 7.452216 10.082020 3.978174 6.234241 47 H 6.760356 10.823900 14.448640 8.405944 9.670272 48 H 7.097906 9.901182 12.328104 6.218808 8.363338 6 7 8 9 10 6 N 0.000000 7 N 5.203959 0.000000 8 N 7.028512 2.251491 0.000000 9 N 7.589588 10.927078 13.014420 0.000000 10 C 3.206157 2.955339 4.401935 10.344162 0.000000 11 C 2.479791 4.452507 5.824840 10.010166 1.553489 12 C 3.578284 2.420356 3.594054 10.432310 1.543457 13 C 4.636130 3.281045 4.147208 11.760336 1.526419 14 C 2.980708 5.377088 6.881297 10.012101 2.539390 15 C 1.295247 4.924602 6.456274 8.845377 2.526141 16 C 5.505320 4.074051 4.245517 12.877040 2.557949 17 C 5.434139 3.598494 4.517687 12.113578 2.540576 18 C 1.375802 6.064806 7.816797 6.845029 4.389794 19 C 6.826850 4.960209 4.705553 14.159882 3.846171 20 C 6.768931 4.565593 4.953587 13.457483 3.829727 21 C 6.083352 2.197314 1.321087 12.483891 3.520765 22 C 2.309349 6.452565 7.902793 7.752271 4.739251 23 C 7.345167 5.140501 5.021260 14.397339 4.310282 24 C 2.448499 6.838587 8.750994 5.378753 5.505865 25 C 6.509558 1.320303 1.352110 12.077417 4.057655 26 C 3.734543 7.966529 9.785639 4.820136 6.773418 27 C 2.820550 6.749197 8.844276 4.820512 5.594599 28 C 4.865297 8.865946 10.773576 3.501916 7.877824 29 C 4.202004 7.785742 9.923049 3.501749 6.886179 30 C 5.056048 8.788498 10.840449 2.586257 7.930809 31 C 6.448516 9.941924 12.019480 1.159565 9.250590 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018008 2.715248 4.196057 9.464835 2.150606 34 H 3.977845 3.295395 3.911182 11.034100 2.194111 35 H 2.727892 5.317447 7.084587 9.207604 2.809715 36 H 4.013344 5.451994 6.765718 10.959741 2.750784 37 H 3.219167 6.383883 7.831069 10.051005 3.485418 38 H 3.790124 2.022814 4.123745 9.716774 1.926986 39 H 5.191698 3.547341 4.890987 11.394921 2.708208 40 H 7.568736 5.763575 5.187622 15.010926 4.704396 41 H 7.498579 5.172826 5.592586 13.845874 4.699421 42 H 6.386846 3.221634 2.148615 13.041073 3.915776 43 H 3.348707 7.281848 8.626942 7.722482 5.747006 44 H 7.239610 2.096557 2.144263 12.325276 4.891236 45 H 4.094910 8.304073 9.957310 5.620079 7.044855 46 H 2.438928 6.065660 8.218532 5.636988 4.838907 47 H 5.828512 9.780613 11.619428 3.483766 8.844218 48 H 4.828559 7.985386 10.187825 3.483556 7.229849 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400712 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816287 20 C 4.712472 4.803965 2.431742 4.633044 6.126275 21 C 4.793238 2.523257 3.432140 5.994421 5.376860 22 C 3.901948 4.473668 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919833 5.544279 6.993923 5.289853 3.574053 25 C 5.581896 3.464025 3.998322 6.491616 6.157094 26 C 6.148101 6.641903 8.275839 6.581899 4.716049 27 C 5.193693 5.855542 7.017867 5.293052 4.109099 28 C 7.334744 7.787287 9.377827 7.640362 5.960096 29 C 6.552063 7.126058 8.283802 6.557409 5.490807 30 C 7.512328 8.003237 9.385713 7.633647 6.287952 31 C 8.884030 9.332757 10.683544 8.931516 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517205 1.086993 2.720285 36 H 2.163796 4.222177 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640875 6.466005 41 H 5.587629 5.716928 3.413998 5.323684 6.974751 42 H 4.944646 2.859099 3.758269 6.230446 5.516781 43 H 4.933407 5.329754 7.130527 5.814568 3.485204 44 H 6.436098 4.443669 4.779952 7.212144 7.011176 45 H 6.334657 6.773616 8.533642 6.910556 4.843372 46 H 4.539810 5.299998 6.186320 4.506433 3.702073 47 H 8.272117 8.666203 10.353239 8.623422 6.853540 48 H 7.012048 7.590612 8.540729 6.864698 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410761 4.182214 6.836631 4.138276 4.804064 22 C 6.631721 7.218612 1.368576 7.985681 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887990 7.715251 1.466499 9.231322 9.083545 25 C 4.525753 4.135583 7.347431 5.119586 4.766201 26 C 9.090092 9.062551 2.502870 10.451014 10.430050 27 C 8.091896 7.500338 2.474430 9.379247 8.864566 28 C 10.282359 10.051921 3.768526 11.633217 11.429334 29 C 9.407757 8.663033 3.750569 10.676555 10.014256 30 C 10.429471 9.877703 4.258803 11.740395 11.245485 31 C 11.772348 11.092337 5.685475 13.067222 12.447946 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631030 5.440121 5.704010 34 H 2.948164 4.200766 4.651191 4.234478 5.202719 35 H 4.557805 3.782430 4.045015 5.573037 4.940565 36 H 3.381294 2.936643 5.318385 4.156242 3.786665 37 H 4.560106 4.568726 4.300796 5.513608 5.517179 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353266 4.695441 7.065884 4.017492 5.210519 43 H 7.544067 8.250245 2.210291 8.889710 9.512423 44 H 5.393288 4.648543 8.085357 5.858487 5.160745 45 H 9.206267 9.448605 2.733143 10.574179 10.794246 46 H 7.338361 6.552787 2.660254 8.577081 7.901343 47 H 11.206766 11.074431 4.640916 12.568371 12.452176 48 H 9.750370 8.750810 4.615148 10.960741 10.063770 21 22 23 24 25 21 C 0.000000 22 C 6.794376 0.000000 23 C 4.761442 8.801033 0.000000 24 C 7.896410 2.531834 9.738137 0.000000 25 C 2.087146 7.657189 5.202294 8.122612 0.000000 26 C 8.912029 3.017878 11.033326 1.399100 9.211190 27 C 8.141549 3.764935 9.692205 1.398722 8.032012 28 C 9.995366 4.397607 12.129749 2.417551 10.092089 29 C 9.312545 4.943825 10.918391 2.418300 9.024123 30 C 10.181138 5.202204 12.082119 2.792497 10.010504 31 C 11.436412 6.605427 13.347037 4.219189 11.123828 32 H 4.767352 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780971 6.088320 4.662064 3.880037 34 H 2.642337 4.406316 5.187477 5.937527 4.126717 35 H 6.316093 4.846450 5.701642 4.826103 6.494156 36 H 5.972466 5.788612 4.296703 6.344172 6.424794 37 H 6.863822 4.692750 5.909591 5.329496 7.510077 38 H 3.744420 5.590420 5.040341 5.599568 3.221469 39 H 4.668061 7.182955 3.362987 7.318946 4.213303 40 H 4.589983 8.502921 2.156410 9.959659 5.817700 41 H 5.635149 9.353993 2.137023 9.740795 5.274013 42 H 1.077115 6.822364 4.895894 8.238493 3.143558 43 H 7.510340 1.076282 9.768392 2.937898 8.441030 44 H 3.128021 8.504403 5.727344 8.732622 1.077061 45 H 9.000501 2.719315 11.276706 2.156614 9.517888 46 H 7.565280 4.027256 8.792152 2.139464 7.353797 47 H 10.826315 5.055483 13.115512 3.397027 10.980759 48 H 9.686362 5.882193 11.069616 3.398078 9.185585 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060076 7.492660 8.367447 33 H 5.702869 5.016094 6.812670 6.247299 7.051876 34 H 6.926184 6.456208 8.163863 7.768209 8.539989 35 H 6.178247 4.575588 7.103734 5.757276 6.927356 36 H 7.654005 6.268846 8.694871 7.498353 8.630576 37 H 6.517128 5.458891 7.590498 6.699516 7.673553 38 H 6.893216 5.304910 7.759294 6.383276 7.540522 39 H 8.694844 6.926450 9.576412 7.997121 9.269970 40 H 11.122607 10.213023 12.353197 11.537626 12.547795 41 H 11.112818 9.388773 12.037316 10.458741 11.743653 42 H 9.189145 8.637641 10.351359 9.863721 10.662781 43 H 2.908287 4.307749 4.241275 5.305490 5.281415 44 H 9.824004 8.502578 10.603573 9.387020 10.406310 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370142 3.318767 0.000000 34 H 9.909980 2.561310 1.772637 0.000000 35 H 8.162805 3.051400 4.246007 4.686546 0.000000 36 H 9.899760 2.502486 4.719848 4.512908 1.770738 37 H 8.970879 2.478189 4.894801 4.821658 1.768292 38 H 8.713380 4.021779 2.544921 3.482242 3.454397 39 H 10.416472 4.278499 4.487971 4.651809 3.448747 40 H 13.901060 4.516153 6.118426 4.701617 6.456065 41 H 12.881627 5.766061 6.551629 6.204165 5.486914 42 H 11.964034 4.685924 3.630336 2.540554 6.708129 43 H 6.614329 5.154682 4.596257 5.166207 5.904583 44 H 11.432380 6.842597 4.767221 5.174695 7.102936 45 H 4.570285 6.834527 5.858957 6.894088 6.664584 46 H 4.584599 5.546139 4.578431 5.999218 3.685708 47 H 2.667720 8.937573 7.673758 8.976727 8.131245 48 H 2.667347 8.015246 6.766859 8.330729 5.952901 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792708 0.000000 39 H 3.061707 4.609047 2.381088 0.000000 40 H 4.977730 6.181755 5.966492 4.938706 0.000000 41 H 4.436613 6.201640 4.705818 2.493312 4.286128 42 H 6.206949 6.988944 4.556935 5.337548 4.233849 43 H 6.830306 5.665775 6.565505 8.234414 9.341150 44 H 7.102116 8.264601 3.738351 4.569099 6.585329 45 H 7.989552 6.769667 7.381945 9.192496 11.158728 46 H 5.410860 4.803138 4.449781 5.924781 9.460706 47 H 9.690136 8.521498 8.766985 10.624902 13.251724 48 H 7.718255 7.075701 6.508784 7.981352 11.877503 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392871 7.468859 0.000000 44 H 5.468295 4.156283 9.291924 0.000000 45 H 11.550384 9.158342 2.244351 10.207811 0.000000 46 H 8.378451 8.120561 4.776502 7.796999 4.282069 47 H 13.082080 11.137483 4.688855 11.499826 2.448299 48 H 10.402248 10.322559 6.323705 9.440472 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063267911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3665105892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 4.88D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000646 -0.000003186 -0.000002044 2 9 0.000000391 -0.000003335 -0.000000845 3 9 0.000000077 0.000000006 -0.000000546 4 8 -0.000000238 0.000001410 0.000000614 5 7 -0.000000644 -0.000001684 0.000003027 6 7 0.000000200 0.000000150 -0.000001420 7 7 -0.000000901 -0.000000275 0.000003918 8 7 -0.000000982 -0.000002229 0.000005123 9 7 -0.000000371 0.000004840 0.000000355 10 6 -0.000000015 -0.000000302 0.000000065 11 6 0.000000469 -0.000000645 -0.000001863 12 6 -0.000000135 -0.000001812 0.000001373 13 6 0.000000015 -0.000000225 -0.000000121 14 6 0.000000597 0.000001037 -0.000003081 15 6 0.000000467 -0.000001083 -0.000001732 16 6 0.000000297 -0.000001702 -0.000000568 17 6 -0.000000096 0.000001396 0.000000188 18 6 0.000000326 -0.000000644 -0.000001325 19 6 0.000000245 -0.000001705 -0.000000693 20 6 -0.000000085 0.000001507 -0.000000007 21 6 -0.000000500 -0.000002961 0.000003658 22 6 0.000000513 -0.000002553 -0.000001580 23 6 0.000000110 -0.000000066 -0.000000349 24 6 0.000000204 0.000000512 -0.000001016 25 6 -0.000001004 -0.000000442 0.000005139 26 6 0.000000313 -0.000000205 -0.000001010 27 6 0.000000008 0.000002373 -0.000000641 28 6 0.000000101 0.000000930 -0.000000868 29 6 -0.000000011 0.000003487 -0.000000126 30 6 -0.000000063 0.000002775 -0.000000329 31 6 -0.000000548 0.000003803 0.000000212 32 1 0.000000636 -0.000001813 -0.000002369 33 1 -0.000000249 -0.000001635 0.000001647 34 1 0.000000047 -0.000003156 0.000000767 35 1 0.000000402 0.000002194 -0.000002581 36 1 0.000000603 0.000001329 -0.000003187 37 1 0.000000913 0.000000721 -0.000004426 38 1 -0.000000499 0.000001428 0.000001887 39 1 -0.000000275 0.000002598 0.000000464 40 1 0.000000421 -0.000002916 -0.000001008 41 1 -0.000000244 0.000002757 0.000000236 42 1 -0.000000389 -0.000004184 0.000003037 43 1 0.000000606 -0.000003417 -0.000001689 44 1 -0.000001391 0.000000457 0.000006192 45 1 0.000000391 -0.000001648 -0.000001339 46 1 -0.000000104 0.000002894 -0.000000542 47 1 0.000000115 0.000000325 -0.000000722 48 1 -0.000000368 0.000004894 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006192 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000048 Search for a local minimum. Step number 255 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 255 DE= 3.18D-12 DEPred=-4.29D-12 R=-7.42D-01 Trust test=-7.42D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-5.30382760D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 -0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11346 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00001 -0.00001 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00001 -0.00001 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23646 -0.00000 0.00000 0.00001 0.00001 -2.23645 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00001 0.00001 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00001 0.00001 -3.04000 D49 0.10128 0.00000 0.00000 0.00001 0.00001 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00001 0.00001 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00001 0.00001 -0.93770 D53 2.20358 -0.00000 0.00000 0.00001 0.00001 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00002 0.00002 1.84484 D64 -1.29074 0.00000 0.00000 0.00002 0.00002 -1.29073 D65 -2.27493 0.00000 0.00000 0.00002 0.00002 -2.27491 D66 0.87270 0.00000 0.00000 0.00002 0.00002 0.87271 D67 -0.18639 0.00000 0.00000 0.00002 0.00002 -0.18637 D68 2.96124 0.00000 0.00000 0.00002 0.00002 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00001 -0.00001 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07007 0.00000 0.00000 0.00010 0.00010 -3.06997 D90 0.07123 0.00000 0.00000 0.00010 0.00010 0.07132 D91 0.07352 0.00000 0.00000 0.00010 0.00010 0.07362 D92 -3.06837 0.00000 0.00000 0.00010 0.00010 -3.06827 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13958 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13389 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00001 -0.00001 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00001 -0.00001 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000447 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-4.045562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564436 2.599789 2 9 0 -3.557545 -0.955173 1.729975 3 9 0 -6.923252 -0.957188 -1.512641 4 8 0 -0.782792 0.322997 -1.210291 5 7 0 -2.190468 1.985946 0.815518 6 7 0 1.565185 -1.041342 0.233718 7 7 0 -1.982632 2.729241 -0.292349 8 7 0 -3.806278 3.454649 0.810969 9 7 0 8.666985 0.761074 -1.745556 10 6 0 -1.503975 -0.181577 -0.113331 11 6 0 -0.863021 -1.542986 0.272764 12 6 0 -1.380913 0.814010 1.059667 13 6 0 -2.968596 -0.394090 -0.487066 14 6 0 -0.774507 -2.470731 -0.935616 15 6 0 0.493434 -1.360967 0.887059 16 6 0 -3.929607 -0.773095 0.443011 17 6 0 -3.407203 -0.213365 -1.795958 18 6 0 2.658348 -0.932586 1.061968 19 6 0 -5.260548 -0.969027 0.133878 20 6 0 -4.733946 -0.399471 -2.159454 21 6 0 -3.286263 2.421642 1.449523 22 6 0 2.399024 -1.179768 2.382821 23 6 0 -5.637142 -0.774509 -1.182856 24 6 0 3.955747 -0.572923 0.480576 25 6 0 -2.976670 3.597026 -0.247182 26 6 0 5.120975 -0.528793 1.253738 27 6 0 4.036957 -0.265361 -0.881493 28 6 0 6.333032 -0.185368 0.687616 29 6 0 5.244317 0.078686 -1.459312 30 6 0 6.401062 0.120863 -0.675769 31 6 0 7.651072 0.474222 -1.265735 32 1 0 -1.516357 -1.984666 1.025814 33 1 0 -0.338582 1.115787 1.145165 34 1 0 -1.705196 0.377054 1.998911 35 1 0 -0.101489 -2.047710 -1.677002 36 1 0 -1.756174 -2.607106 -1.386133 37 1 0 -0.393838 -3.444402 -0.632665 38 1 0 -1.026777 1.259120 -1.300744 39 1 0 -2.679447 0.074489 -2.539662 40 1 0 -5.971761 -1.258691 0.891680 41 1 0 -5.066914 -0.258399 -3.176681 42 1 0 -3.653700 1.968011 2.354722 43 1 0 3.073736 -1.158491 3.221089 44 1 0 -3.098673 4.356350 -1.001239 45 1 0 5.086066 -0.768996 2.306752 46 1 0 3.137192 -0.299572 -1.477115 47 1 0 7.227864 -0.154941 1.291954 48 1 0 5.298156 0.315378 -2.512046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433327 0.000000 3 F 8.724056 4.673601 0.000000 4 O 4.518683 4.240063 6.279772 0.000000 5 N 4.941240 3.369764 6.040001 2.975038 0.000000 6 N 2.557699 5.337469 8.666627 3.075643 4.858796 7 N 5.852302 4.488324 6.283995 2.841169 1.350205 8 N 7.008623 4.511427 5.880391 4.799396 2.183564 9 N 9.328493 12.824350 15.686369 9.475057 11.222464 10 C 3.786675 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119206 6.344859 2.384907 3.809207 12 C 3.543411 2.883930 6.361717 2.398239 1.445137 13 C 4.970099 2.361557 4.124099 2.411432 2.822548 14 C 3.954057 4.140966 6.358525 2.807210 4.993334 15 C 1.743271 4.157597 7.805693 2.977140 4.290720 16 C 5.210168 1.351983 3.580556 3.719848 3.282632 17 C 6.197014 3.606257 3.605016 2.741938 3.624530 18 C 2.533473 6.251725 9.921506 4.310579 5.664767 19 C 6.520919 2.334081 2.340032 4.850404 4.315309 20 C 7.351539 4.101266 2.349995 4.127286 4.583661 21 C 5.785914 3.399283 5.780882 4.212634 1.338865 22 C 1.710317 5.996446 10.105889 5.029185 5.791513 23 C 7.462303 3.583567 1.340227 4.976945 4.846976 24 C 3.971408 7.626052 11.066761 5.110329 6.666030 25 C 6.972051 4.996907 6.157740 4.057085 2.083992 26 C 4.692398 8.702029 12.365265 6.453793 7.744233 27 C 4.963129 8.060526 11.000144 4.866647 6.835865 28 C 6.063434 9.975101 13.459789 7.382103 8.796648 29 C 6.277310 9.418768 12.211700 6.037197 8.005531 30 C 6.748423 10.301423 13.394024 7.206547 8.917222 31 C 8.171207 11.689763 14.646530 8.435402 10.172160 32 H 2.788452 2.392102 6.060857 3.295996 4.032916 33 H 3.236880 3.872029 7.397233 2.524681 2.072517 34 H 3.184695 2.297466 6.429565 3.339570 2.055344 35 H 4.386792 4.974481 6.910333 2.510427 5.181397 36 H 4.820702 3.960297 5.425581 3.092555 5.111947 37 H 3.909461 4.667694 7.042289 3.831218 5.900321 38 H 5.131460 4.526935 6.302804 0.971615 2.522106 39 H 6.390507 4.478957 4.486537 2.329438 3.892300 40 H 6.938946 2.573578 2.603267 5.817682 4.983137 41 H 8.298890 5.180633 2.589078 4.749570 5.408205 42 H 5.648172 2.990746 5.848355 4.863897 2.123798 43 H 2.442510 6.799901 11.062934 6.058444 6.586813 44 H 7.925281 5.990189 6.566781 4.655635 3.121579 45 H 4.421380 8.664833 12.603448 6.928602 7.922211 46 H 4.892385 7.452164 10.081977 3.978073 6.234077 47 H 6.760360 10.823922 14.448648 8.405966 9.670334 48 H 7.097903 9.901136 12.328060 6.218726 8.363192 6 7 8 9 10 6 N 0.000000 7 N 5.203946 0.000000 8 N 7.028497 2.251491 0.000000 9 N 7.589584 10.927023 13.014355 0.000000 10 C 3.206148 2.955338 4.401939 10.344137 0.000000 11 C 2.479790 4.452506 5.824842 10.010161 1.553489 12 C 3.578270 2.420356 3.594054 10.432273 1.543457 13 C 4.636123 3.281041 4.147216 11.760312 1.526419 14 C 2.980713 5.377087 6.881302 10.012109 2.539390 15 C 1.295247 4.924603 6.456274 8.845374 2.526140 16 C 5.505316 4.074043 4.245518 12.877019 2.557949 17 C 5.434131 3.598496 4.517705 12.113550 2.540576 18 C 1.375802 6.064804 7.816791 6.845027 4.389792 19 C 6.826846 4.960201 4.705557 14.159862 3.846171 20 C 6.768923 4.565593 4.953607 13.457456 3.829727 21 C 6.083337 2.197314 1.321087 12.483835 3.520768 22 C 2.309349 6.452581 7.902804 7.752271 4.739257 23 C 7.345162 5.140497 5.021273 14.397315 4.310281 24 C 2.448498 6.838571 8.750973 5.378752 5.505855 25 C 6.509545 1.320303 1.352110 12.077353 4.057657 26 C 3.734539 7.966580 9.785688 4.820136 6.773433 27 C 2.820550 6.749088 8.844164 4.820511 5.594553 28 C 4.865293 8.865977 10.773604 3.501915 7.877830 29 C 4.202003 7.785631 9.922932 3.501748 6.886135 30 C 5.056045 8.788457 10.840401 2.586257 7.930789 31 C 6.448513 9.941874 12.019422 1.159565 9.250567 32 H 3.318611 4.916898 5.905595 10.905046 2.132823 33 H 3.017992 2.715250 4.196055 9.464794 2.150606 34 H 3.977832 3.295395 3.911182 11.034068 2.194111 35 H 2.727899 5.317445 7.084590 9.207611 2.809713 36 H 4.013348 5.451995 6.765727 10.959747 2.750786 37 H 3.219175 6.383882 7.831074 10.051023 3.485418 38 H 3.790114 2.022814 4.123749 9.716734 1.926986 39 H 5.191687 3.547347 4.891008 11.394890 2.708207 40 H 7.568733 5.763565 5.187621 15.010908 4.704396 41 H 7.498571 5.172829 5.592610 13.845845 4.699421 42 H 6.386832 3.221634 2.148615 13.041021 3.915779 43 H 3.348707 7.281866 8.626954 7.722482 5.747013 44 H 7.239598 2.096558 2.144263 12.325207 4.891239 45 H 4.094904 8.304184 9.957425 5.620080 7.044891 46 H 2.438930 6.065474 8.218350 5.636988 4.838829 47 H 5.828507 9.780683 11.619499 3.483766 8.844238 48 H 4.828559 7.985216 10.187648 3.483555 7.229785 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876368 3.848210 2.482216 0.000000 16 C 3.166333 3.065128 1.390048 3.838911 4.483979 17 C 3.538413 3.649102 1.392205 3.573091 4.871401 18 C 3.659982 4.400708 5.861056 4.259193 2.213809 19 C 4.436999 4.368967 2.443189 4.850103 5.816288 20 C 4.712470 4.803967 2.431742 4.633039 6.126273 21 C 4.793239 2.523257 3.432147 5.994424 5.376859 22 C 3.901949 4.473679 6.137172 4.769686 2.429282 23 C 5.049913 5.066339 2.783879 5.155921 6.497111 24 C 4.919831 5.544265 6.993914 5.289856 3.574052 25 C 5.581897 3.464025 3.998326 6.491620 6.157095 26 C 6.148097 6.641936 8.275850 6.581876 4.716047 27 C 5.193691 5.855464 7.017828 5.293087 4.109098 28 C 7.334740 7.787305 9.377832 7.640345 5.960093 29 C 6.552060 7.125982 8.283762 6.557440 5.490805 30 C 7.512324 8.003207 9.385695 7.633653 6.287950 31 C 8.884025 9.332722 10.683522 8.931523 7.696377 32 H 1.090418 2.802156 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715768 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161216 3.517202 1.086993 2.720286 36 H 2.163796 4.222179 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727180 38 H 3.217848 2.427977 2.676907 3.756161 3.736626 39 H 3.718248 3.897210 2.125164 3.560885 4.885706 40 H 5.153941 5.039861 3.415770 5.640878 6.466006 41 H 5.587625 5.716932 3.413997 5.323678 6.974748 42 H 4.944647 2.859099 3.758277 6.230450 5.516779 43 H 4.933408 5.329766 7.130533 5.814563 3.485205 44 H 6.436100 4.443670 4.779955 7.212148 7.011178 45 H 6.334651 6.773694 8.533671 6.910511 4.843369 46 H 4.539809 5.299867 6.186257 4.506500 3.702071 47 H 8.272112 8.666248 10.353255 8.623392 6.853538 48 H 7.012046 7.590502 8.540672 6.864748 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743584 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081322 2.420966 0.000000 21 C 3.410763 4.182228 6.836625 4.138280 4.804079 22 C 6.631728 7.218615 1.368576 7.985687 8.492372 23 C 2.357779 2.379790 8.595311 1.383275 1.382085 24 C 7.887984 7.715240 1.466499 9.231316 9.083535 25 C 4.525750 4.135595 7.347427 5.119584 4.766213 26 C 9.090104 9.062558 2.502870 10.451024 10.430055 27 C 8.091864 7.500298 2.474429 9.379218 8.864531 28 C 10.282365 10.051921 3.768525 11.633222 11.429333 29 C 9.407723 8.662992 3.750568 10.676523 10.014218 30 C 10.429456 9.877682 4.258802 11.740380 11.245464 31 C 11.772330 11.092311 5.685474 13.067204 12.447921 32 H 2.762488 3.830823 4.305385 3.980708 4.797046 33 H 4.117810 4.453458 3.631025 5.440120 5.704011 34 H 2.948164 4.200768 4.651186 4.234479 5.202722 35 H 4.557805 3.782422 4.045016 5.573036 4.940557 36 H 3.381298 2.936639 5.318385 4.156245 3.786661 37 H 4.560112 4.568722 4.300795 5.513613 5.517175 38 H 3.949304 2.842513 4.895521 4.994757 4.151073 39 H 3.343298 1.079623 6.517514 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402921 41 H 3.828910 2.159413 8.837440 3.391502 1.079592 42 H 3.353271 4.695456 7.065877 4.017499 5.210536 43 H 7.544075 8.250249 2.210291 8.889717 9.512426 44 H 5.393284 4.648555 8.085354 5.858484 5.160756 45 H 9.206297 9.448628 2.733141 10.574205 10.794265 46 H 7.338308 6.552725 2.660252 8.577034 7.901290 47 H 11.206783 11.074442 4.640916 12.568385 12.452184 48 H 9.750321 8.750751 4.615147 10.960695 10.063717 21 22 23 24 25 21 C 0.000000 22 C 6.794386 0.000000 23 C 4.761453 8.801037 0.000000 24 C 7.896391 2.531834 9.738130 0.000000 25 C 2.087147 7.657203 5.202298 8.122593 0.000000 26 C 8.912072 3.017883 11.033333 1.399100 9.211242 27 C 8.141448 3.764932 9.692175 1.398722 8.031896 28 C 9.995391 4.397611 12.129750 2.417550 10.092121 29 C 9.312441 4.943823 10.918357 2.418299 9.024002 30 C 10.181095 5.202204 12.082101 2.792496 10.010457 31 C 11.436362 6.605427 13.347016 4.219188 11.123770 32 H 4.767352 4.221319 4.829449 5.677519 5.908326 33 H 3.238319 3.780985 6.088320 4.662047 3.880037 34 H 2.642336 4.406325 5.187479 5.937515 4.126717 35 H 6.316094 4.846447 5.701638 4.826107 6.494158 36 H 5.972472 5.788608 4.296702 6.344174 6.424801 37 H 6.863825 4.692739 5.909592 5.329501 7.510081 38 H 3.744423 5.590433 5.040338 5.599556 3.221472 39 H 4.668078 7.182956 3.362987 7.318933 4.213321 40 H 4.589983 8.502927 2.156410 9.959654 5.817694 41 H 5.635166 9.353995 2.137022 9.740784 5.274029 42 H 1.077115 6.822372 4.895908 8.238474 3.143558 43 H 7.510352 1.076282 9.768397 2.937898 8.441046 44 H 3.128021 8.504419 5.727348 8.732603 1.077061 45 H 9.000605 2.719322 11.276727 2.156613 9.518005 46 H 7.565116 4.027250 8.792104 2.139464 7.353606 47 H 10.826378 5.055488 13.115522 3.397027 10.980833 48 H 9.686208 5.882190 11.069568 3.398077 9.185400 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798947 6.118262 8.060072 7.492662 8.367446 33 H 5.702910 5.016000 6.812693 6.247211 7.051842 34 H 6.926215 6.456141 8.163880 7.768144 8.539963 35 H 6.178225 4.575624 7.103717 5.757308 6.927362 36 H 7.653985 6.268876 8.694855 7.498381 8.630581 37 H 6.517089 5.458953 7.590469 6.699574 7.673567 38 H 6.893247 5.304830 7.759311 6.383196 7.540491 39 H 8.694849 6.926406 9.576410 7.997075 9.269945 40 H 11.122618 10.212997 12.353203 11.537598 12.547781 41 H 11.112821 9.388739 12.037313 10.458704 11.743631 42 H 9.189184 8.637548 10.351381 9.863625 10.662741 43 H 2.908295 4.307744 4.241281 5.305486 5.281415 44 H 9.824060 8.502457 10.603608 9.386891 10.406260 45 H 1.080627 3.393992 2.125359 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764173 0.000000 33 H 8.370103 3.318767 0.000000 34 H 9.909950 2.561309 1.772638 0.000000 35 H 8.162811 3.051400 4.246005 4.686544 0.000000 36 H 9.899766 2.502485 4.719849 4.512908 1.770738 37 H 8.970896 2.478190 4.894799 4.821657 1.768292 38 H 8.713344 4.021779 2.544922 3.482243 3.454396 39 H 10.416444 4.278494 4.487973 4.651812 3.448735 40 H 13.901044 4.516156 6.118424 4.701617 6.456066 41 H 12.881600 5.766057 6.551631 6.204168 5.486904 42 H 11.963987 4.685925 3.630333 2.540553 6.708130 43 H 6.614329 5.154683 4.596272 5.166219 5.904580 44 H 11.432318 6.842598 4.767221 5.174695 7.102939 45 H 4.570286 6.834518 5.859052 6.894159 6.664542 46 H 4.584599 5.546144 4.578275 5.999109 3.685783 47 H 2.667719 8.937568 7.673812 8.976768 8.131217 48 H 2.667346 8.015250 6.766732 8.330635 5.952953 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935354 4.792708 0.000000 39 H 3.061700 4.609038 2.381089 0.000000 40 H 4.977734 6.181763 5.966487 4.938706 0.000000 41 H 4.436607 6.201634 4.705817 2.493313 4.286128 42 H 6.206955 6.988948 4.556937 5.337564 4.233853 43 H 6.830302 5.665764 6.565518 8.234416 9.341157 44 H 7.102123 8.264605 3.738354 4.569117 6.585322 45 H 7.989511 6.769587 7.382013 9.192517 11.158753 46 H 5.410917 4.803251 4.449636 5.924712 9.460663 47 H 9.690108 8.521446 8.767026 10.624910 13.251739 48 H 7.718301 7.075790 6.508662 7.981287 11.877461 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392874 7.468869 0.000000 44 H 5.468311 4.156283 9.291941 0.000000 45 H 11.550400 9.158439 2.244368 10.207934 0.000000 46 H 8.378400 8.120413 4.776494 7.796799 4.282068 47 H 13.082086 11.137541 4.688865 11.499906 2.448301 48 H 10.402194 10.322420 6.323699 9.440272 4.943850 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900735 0.0620333 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4070513868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3672351869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000004 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3365 3172. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3102 591. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000720 -0.000003452 -0.000002043 2 9 0.000000411 -0.000003325 -0.000000837 3 9 0.000000162 0.000000009 -0.000000489 4 8 -0.000000205 0.000001327 0.000000686 5 7 -0.000000340 -0.000001774 0.000002860 6 7 0.000000409 0.000000067 -0.000001402 7 7 -0.000000691 -0.000000062 0.000004131 8 7 -0.000001025 -0.000002084 0.000005059 9 7 -0.000000382 0.000004822 0.000000357 10 6 0.000000026 -0.000000260 -0.000000054 11 6 0.000000393 -0.000000537 -0.000001797 12 6 -0.000000291 -0.000001792 0.000001245 13 6 0.000000023 -0.000000219 -0.000000150 14 6 0.000000618 0.000000983 -0.000003123 15 6 0.000000336 -0.000000943 -0.000001661 16 6 0.000000143 -0.000001790 -0.000000527 17 6 -0.000000119 0.000001405 0.000000166 18 6 0.000000376 -0.000000713 -0.000001353 19 6 0.000000383 -0.000001698 -0.000000620 20 6 -0.000000146 0.000001500 0.000000040 21 6 -0.000000651 -0.000002794 0.000003591 22 6 0.000000514 -0.000002312 -0.000001727 23 6 0.000000016 -0.000000051 -0.000000491 24 6 0.000000153 0.000000469 -0.000000948 25 6 -0.000001220 -0.000000745 0.000005191 26 6 0.000000196 -0.000000200 -0.000001031 27 6 -0.000000052 0.000002320 -0.000000583 28 6 0.000000115 0.000000883 -0.000000529 29 6 -0.000000336 0.000003438 -0.000000321 30 6 -0.000000155 0.000002717 -0.000000253 31 6 -0.000000153 0.000003948 0.000000025 32 1 0.000000656 -0.000001801 -0.000002417 33 1 -0.000000261 -0.000001626 0.000001652 34 1 0.000000051 -0.000003160 0.000000799 35 1 0.000000436 0.000002198 -0.000002598 36 1 0.000000608 0.000001343 -0.000003175 37 1 0.000000906 0.000000721 -0.000004413 38 1 -0.000000518 0.000001413 0.000001928 39 1 -0.000000293 0.000002603 0.000000474 40 1 0.000000385 -0.000002924 -0.000001029 41 1 -0.000000228 0.000002766 0.000000229 42 1 -0.000000370 -0.000004196 0.000003154 43 1 0.000000582 -0.000003384 -0.000001676 44 1 -0.000001359 0.000000396 0.000006247 45 1 0.000000416 -0.000001587 -0.000001359 46 1 -0.000000038 0.000002859 -0.000000545 47 1 0.000000130 0.000000379 -0.000000723 48 1 -0.000000332 0.000004865 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006247 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000043 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -2.32D-11 DEPred=-4.05D-11 R= 5.73D-01 Trust test= 5.73D-01 RLast= 2.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.01756034D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67069 0.32931 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 -0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 -0.00000 0.00000 0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 -0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 -0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 -0.00000 0.00000 0.00000 2.11709 A38 2.17923 -0.00000 0.00000 -0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 -0.00000 0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11346 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 -0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 -0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 -0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 -0.00000 0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 -0.00000 2.09978 A77 2.09297 0.00000 -0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 -0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 -0.00000 -0.00001 3.02675 D9 0.01447 -0.00000 -0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 -0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 -0.00000 -0.00000 3.13147 D13 1.97097 -0.00000 -0.00000 -0.00000 -0.00001 1.97096 D14 -2.23645 0.00000 -0.00000 -0.00000 -0.00001 -2.23646 D15 -0.16931 -0.00000 -0.00000 -0.00000 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00000 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00000 0.00001 0.13198 D20 -0.00462 -0.00000 -0.00000 -0.00000 -0.00000 -0.00462 D21 3.13134 -0.00000 -0.00000 -0.00000 -0.00000 3.13134 D22 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D23 -3.13918 0.00000 -0.00000 0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 -0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 -0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95882 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 -0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 -0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 -0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 -0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 -0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11335 0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 0.00000 0.00000 0.00000 0.00000 -1.02362 D63 1.84484 -0.00000 -0.00001 -0.00000 -0.00001 1.84483 D64 -1.29073 -0.00000 -0.00001 -0.00000 -0.00001 -1.29073 D65 -2.27491 -0.00000 -0.00001 -0.00000 -0.00001 -2.27492 D66 0.87271 -0.00000 -0.00001 -0.00000 -0.00001 0.87271 D67 -0.18637 -0.00000 -0.00001 -0.00000 -0.00001 -0.18638 D68 2.96125 -0.00000 -0.00001 -0.00000 -0.00001 2.96125 D69 0.00562 0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00755 D75 0.00078 0.00000 -0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 -0.00000 -0.00000 3.13577 D78 -0.00300 -0.00000 -0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 -0.00000 0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 0.00000 0.00000 -3.13991 D88 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00024 D89 -3.06997 -0.00000 -0.00003 0.00000 -0.00003 -3.07000 D90 0.07132 -0.00000 -0.00003 0.00000 -0.00003 0.07129 D91 0.07362 -0.00000 -0.00003 0.00000 -0.00003 0.07359 D92 -3.06827 -0.00000 -0.00003 0.00000 -0.00003 -3.06830 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 -0.00000 -0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 -0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13958 0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 0.00000 -0.00000 0.00740 D103 0.00230 0.00000 -0.00000 0.00000 -0.00000 0.00230 D104 -3.13389 -0.00000 -0.00000 0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 -0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 -0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 -0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 -0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 0.00000 -0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 -0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.049200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564432 2.599785 2 9 0 -3.557545 -0.955186 1.729971 3 9 0 -6.923252 -0.957187 -1.512644 4 8 0 -0.782793 0.323007 -1.210286 5 7 0 -2.190472 1.985945 0.815529 6 7 0 1.565187 -1.041342 0.233714 7 7 0 -1.982635 2.729247 -0.292333 8 7 0 -3.806290 3.454640 0.810979 9 7 0 8.666994 0.761054 -1.745558 10 6 0 -1.503976 -0.181573 -0.113329 11 6 0 -0.863020 -1.542983 0.272759 12 6 0 -1.380916 0.814008 1.059673 13 6 0 -2.968597 -0.394086 -0.487066 14 6 0 -0.774504 -2.470722 -0.935626 15 6 0 0.493436 -1.360965 0.887054 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407205 -0.213353 -1.795956 18 6 0 2.658349 -0.932583 1.061965 19 6 0 -5.260547 -0.969034 0.133874 20 6 0 -4.733947 -0.399459 -2.159454 21 6 0 -3.286273 2.421633 1.449531 22 6 0 2.399023 -1.179762 2.382818 23 6 0 -5.637142 -0.774506 -1.182859 24 6 0 3.955750 -0.572924 0.480573 25 6 0 -2.976677 3.597025 -0.247167 26 6 0 5.120969 -0.528756 1.253744 27 6 0 4.036969 -0.265402 -0.881505 28 6 0 6.333029 -0.185336 0.687622 29 6 0 5.244331 0.078640 -1.459323 30 6 0 6.401068 0.120853 -0.675771 31 6 0 7.651080 0.474207 -1.265737 32 1 0 -1.516354 -1.984668 1.025806 33 1 0 -0.338586 1.115787 1.145174 34 1 0 -1.705200 0.377048 1.998915 35 1 0 -0.101485 -2.047697 -1.677009 36 1 0 -1.756171 -2.607094 -1.386145 37 1 0 -0.393836 -3.444394 -0.632679 38 1 0 -1.026778 1.259130 -1.300734 39 1 0 -2.679449 0.074508 -2.539658 40 1 0 -5.971760 -1.258705 0.891674 41 1 0 -5.066916 -0.258381 -3.176679 42 1 0 -3.653711 1.967996 2.354726 43 1 0 3.073735 -1.158485 3.221087 44 1 0 -3.098681 4.356353 -1.001221 45 1 0 5.086053 -0.768924 2.306766 46 1 0 3.137210 -0.299640 -1.477134 47 1 0 7.227854 -0.154880 1.291969 48 1 0 5.298177 0.315299 -2.512064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433325 0.000000 3 F 8.724056 4.673601 0.000000 4 O 4.518678 4.240063 6.279773 0.000000 5 N 4.941233 3.369769 6.040002 2.975038 0.000000 6 N 2.557699 5.337471 8.666629 3.075646 4.858802 7 N 5.852294 4.488330 6.284000 2.841170 1.350205 8 N 7.008618 4.511429 5.880382 4.799393 2.183564 9 N 9.328493 12.824357 15.686375 9.475066 11.222482 10 C 3.786671 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543405 2.883932 6.361716 2.398238 1.445137 13 C 4.970097 2.361557 4.124099 2.411432 2.822549 14 C 3.954059 4.140963 6.358525 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977139 4.290720 16 C 5.210166 1.351983 3.580555 3.719849 3.282635 17 C 6.197013 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251726 9.921506 4.310579 5.664769 19 C 6.520917 2.334081 2.340032 4.850404 4.315311 20 C 7.351539 4.101266 2.349995 4.127286 4.583660 21 C 5.785910 3.399285 5.780875 4.212631 1.338865 22 C 1.710317 5.996444 10.105889 5.029182 5.791508 23 C 7.462302 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626055 11.066763 5.110331 6.666037 25 C 6.972044 4.996910 6.157738 4.057083 2.083992 26 C 4.692398 8.702025 12.365263 6.453786 7.744219 27 C 4.963130 8.060537 11.000152 4.866665 6.835899 28 C 6.063434 9.975099 13.459789 7.382100 8.796641 29 C 6.277311 9.418779 12.211709 6.037214 8.005565 30 C 6.748423 10.301428 13.394029 7.206555 8.917236 31 C 8.171207 11.689769 14.646535 8.435411 10.172176 32 H 2.788453 2.392099 6.060857 3.295996 4.032917 33 H 3.236871 3.872030 7.397232 2.524681 2.072516 34 H 3.184690 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974479 6.910335 2.510428 5.181398 36 H 4.820705 3.960294 5.425580 3.092553 5.111946 37 H 3.909466 4.667690 7.042288 3.831218 5.900321 38 H 5.131454 4.526936 6.302807 0.971615 2.522105 39 H 6.390507 4.478958 4.486537 2.329439 3.892297 40 H 6.938945 2.573578 2.603267 5.817683 4.983140 41 H 8.298889 5.180633 2.589078 4.749571 5.408203 42 H 5.648169 2.990746 5.848345 4.863895 2.123798 43 H 2.442510 6.799899 11.062933 6.058440 6.586807 44 H 7.925274 5.990193 6.566780 4.655633 3.121579 45 H 4.421379 8.664824 12.603442 6.928588 7.922179 46 H 4.892387 7.452181 10.081990 3.978105 6.234132 47 H 6.760359 10.823916 14.448645 8.405958 9.670315 48 H 7.097904 9.901151 12.328073 6.218752 8.363241 6 7 8 9 10 6 N 0.000000 7 N 5.203951 0.000000 8 N 7.028503 2.251491 0.000000 9 N 7.589585 10.927041 13.014380 0.000000 10 C 3.206151 2.955339 4.401936 10.344145 0.000000 11 C 2.479790 4.452507 5.824840 10.010163 1.553489 12 C 3.578276 2.420356 3.594054 10.432287 1.543457 13 C 4.636125 3.281044 4.147210 11.760319 1.526419 14 C 2.980711 5.377088 6.881298 10.012105 2.539391 15 C 1.295247 4.924602 6.456274 8.845375 2.526140 16 C 5.505318 4.074048 4.245516 12.877026 2.557949 17 C 5.434134 3.598497 4.517694 12.113558 2.540576 18 C 1.375802 6.064804 7.816794 6.845028 4.389793 19 C 6.826848 4.960206 4.705553 14.159868 3.846171 20 C 6.768926 4.565595 4.953595 13.457463 3.829727 21 C 6.083343 2.197314 1.321087 12.483857 3.520766 22 C 2.309349 6.452574 7.902801 7.752271 4.739255 23 C 7.345164 5.140501 5.021264 14.397322 4.310281 24 C 2.448498 6.838576 8.750983 5.378753 5.505859 25 C 6.509549 1.320303 1.352110 12.077375 4.057655 26 C 3.734541 7.966563 9.785675 4.820136 6.773428 27 C 2.820550 6.749124 8.844203 4.820511 5.594568 28 C 4.865295 8.865967 10.773599 3.501916 7.877829 29 C 4.202003 7.785667 9.922972 3.501749 6.886149 30 C 5.056046 8.788470 10.840420 2.586257 7.930796 31 C 6.448514 9.941890 12.019445 1.159565 9.250575 32 H 3.318610 4.916900 5.905593 10.905046 2.132824 33 H 3.017999 2.715249 4.196057 9.464810 2.150606 34 H 3.977838 3.295395 3.911182 11.034081 2.194111 35 H 2.727895 5.317447 7.084587 9.207606 2.809715 36 H 4.013346 5.451995 6.765720 10.959743 2.750785 37 H 3.219172 6.383883 7.831071 10.051016 3.485418 38 H 3.790117 2.022814 4.123746 9.716747 1.926986 39 H 5.191691 3.547346 4.890995 11.394898 2.708207 40 H 7.568734 5.763571 5.187620 15.010914 4.704396 41 H 7.498573 5.172829 5.592595 13.845853 4.699421 42 H 6.386839 3.221634 2.148615 13.041043 3.915776 43 H 3.348707 7.281858 8.626951 7.722482 5.747010 44 H 7.239602 2.096557 2.144263 12.325230 4.891237 45 H 4.094906 8.304148 9.957391 5.620080 7.044880 46 H 2.438929 6.065535 8.218410 5.636988 4.838854 47 H 5.828509 9.780660 11.619480 3.483766 8.844232 48 H 4.828559 7.985272 10.187708 3.483556 7.229806 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483979 17 C 3.538415 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400710 5.861057 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712471 4.803967 2.431742 4.633041 6.126274 21 C 4.793237 2.523257 3.432142 5.994421 5.376859 22 C 3.901949 4.473676 6.137171 4.769688 2.429282 23 C 5.049913 5.066339 2.783879 5.155921 6.497111 24 C 4.919832 5.544271 6.993917 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148099 6.641927 8.275846 6.581883 4.716047 27 C 5.193692 5.855491 7.017841 5.293075 4.109098 28 C 7.334742 7.787301 9.377830 7.640350 5.960094 29 C 6.552061 7.126009 8.283775 6.557429 5.490806 30 C 7.512325 8.003218 9.385701 7.633650 6.287950 31 C 8.884026 9.332736 10.683529 8.931520 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015116 35 H 2.153199 4.161218 3.517203 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756161 3.736625 39 H 3.718250 3.897209 2.125164 3.560889 4.885707 40 H 5.153940 5.039862 3.415770 5.640876 6.466006 41 H 5.587627 5.716930 3.413998 5.323680 6.974749 42 H 4.944646 2.859099 3.758271 6.230447 5.516781 43 H 4.933408 5.329762 7.130531 5.814565 3.485205 44 H 6.436099 4.443669 4.779953 7.212145 7.011177 45 H 6.334653 6.773671 8.533662 6.910525 4.843370 46 H 4.539809 5.299912 6.186277 4.506477 3.702072 47 H 8.272114 8.666235 10.353250 8.623401 6.853538 48 H 7.012047 7.590540 8.540690 6.864730 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743586 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410761 4.182220 6.836629 4.138276 4.804070 22 C 6.631726 7.218614 1.368576 7.985686 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887987 7.715243 1.466499 9.231318 9.083538 25 C 4.525751 4.135588 7.347428 5.119585 4.766207 26 C 9.090101 9.062555 2.502870 10.451021 10.430053 27 C 8.091874 7.500311 2.474429 9.379227 8.864541 28 C 10.282363 10.051920 3.768525 11.633221 11.429333 29 C 9.407734 8.663005 3.750569 10.676533 10.014229 30 C 10.429461 9.877688 4.258802 11.740385 11.245470 31 C 11.772336 11.092319 5.685474 13.067210 12.447928 32 H 2.762487 3.830825 4.305385 3.980708 4.797048 33 H 4.117811 4.453458 3.631028 5.440120 5.704011 34 H 2.948164 4.200767 4.651190 4.234478 5.202721 35 H 4.557805 3.782426 4.045014 5.573036 4.940561 36 H 3.381296 2.936640 5.318384 4.156243 3.786662 37 H 4.560109 4.568723 4.300795 5.513610 5.517176 38 H 3.949306 2.842514 4.895520 4.994759 4.151074 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353266 4.695446 7.065882 4.017493 5.210525 43 H 7.544073 8.250247 2.210291 8.889715 9.512425 44 H 5.393286 4.648548 8.085355 5.858485 5.160751 45 H 9.206288 9.448620 2.733142 10.574197 10.794259 46 H 7.338325 6.552744 2.660253 8.577049 7.901306 47 H 11.206778 11.074438 4.640916 12.568381 12.452181 48 H 9.750337 8.750769 4.615147 10.960710 10.063733 21 22 23 24 25 21 C 0.000000 22 C 6.794384 0.000000 23 C 4.761446 8.801036 0.000000 24 C 7.896400 2.531834 9.738132 0.000000 25 C 2.087146 7.657198 5.202296 8.122600 0.000000 26 C 8.912062 3.017881 11.033331 1.399100 9.211226 27 C 8.141483 3.764933 9.692184 1.398722 8.031934 28 C 9.995387 4.397609 12.129749 2.417550 10.092112 29 C 9.312478 4.943824 10.918367 2.418300 9.024042 30 C 10.181113 5.202204 12.082107 2.792497 10.010474 31 C 11.436382 6.605427 13.347022 4.219188 11.123790 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780980 6.088320 4.662055 3.880037 34 H 2.642336 4.406323 5.187478 5.937521 4.126717 35 H 6.316093 4.846447 5.701640 4.826104 6.494157 36 H 5.972467 5.788609 4.296701 6.344173 6.424797 37 H 6.863822 4.692744 5.909591 5.329500 7.510078 38 H 3.744420 5.590426 5.040340 5.599559 3.221469 39 H 4.668068 7.182955 3.362987 7.318936 4.213311 40 H 4.589982 8.502927 2.156410 9.959656 5.817697 41 H 5.635156 9.353994 2.137023 9.740787 5.274021 42 H 1.077115 6.822372 4.895899 8.238484 3.143558 43 H 7.510350 1.076282 9.768396 2.937898 8.441040 44 H 3.128021 8.504412 5.727346 8.732609 1.077061 45 H 9.000575 2.719320 11.276721 2.156613 9.517968 46 H 7.565171 4.027252 8.792119 2.139464 7.353669 47 H 10.826362 5.055486 13.115519 3.397027 10.980811 48 H 9.686261 5.882191 11.069583 3.398077 9.185461 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060073 7.492661 8.367446 33 H 5.702899 5.016033 6.812688 6.247242 7.051855 34 H 6.926208 6.456165 8.163877 7.768168 8.539974 35 H 6.178231 4.575610 7.103720 5.757295 6.927358 36 H 7.653990 6.268864 8.694859 7.498370 8.630578 37 H 6.517102 5.458932 7.590478 6.699554 7.673562 38 H 6.893236 5.304855 7.759304 6.383222 7.540501 39 H 8.694847 6.926420 9.576410 7.997089 9.269952 40 H 11.122615 10.213005 12.353202 11.537607 12.547786 41 H 11.112820 9.388749 12.037313 10.458714 11.743637 42 H 9.189176 8.637582 10.351379 9.863660 10.662759 43 H 2.908292 4.307746 4.241280 5.305487 5.281415 44 H 9.824042 8.502496 10.603597 9.386934 10.406277 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370118 3.318766 0.000000 34 H 9.909963 2.561309 1.772637 0.000000 35 H 8.162807 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719848 4.512907 1.770738 37 H 8.970890 2.478189 4.894800 4.821657 1.768292 38 H 8.713355 4.021779 2.544921 3.482242 3.454397 39 H 10.416452 4.278497 4.487972 4.651811 3.448741 40 H 13.901050 4.516155 6.118425 4.701617 6.456065 41 H 12.881607 5.766060 6.551630 6.204167 5.486908 42 H 11.964007 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154683 4.596266 5.166216 5.904580 44 H 11.432339 6.842597 4.767221 5.174695 7.102938 45 H 4.570285 6.834521 5.859022 6.894139 6.664554 46 H 4.584599 5.546142 4.578328 5.999146 3.685756 47 H 2.667719 8.937570 7.673797 8.976758 8.131224 48 H 2.667347 8.015249 6.766777 8.330668 5.952934 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061703 4.609042 2.381089 0.000000 40 H 4.977731 6.181758 5.966490 4.938706 0.000000 41 H 4.436609 6.201637 4.705818 2.493313 4.286128 42 H 6.206950 6.988944 4.556935 5.337554 4.233848 43 H 6.830303 5.665769 6.565511 8.234415 9.341156 44 H 7.102119 8.264603 3.738352 4.569107 6.585325 45 H 7.989524 6.769613 7.381990 9.192510 11.158746 46 H 5.410897 4.803214 4.449683 5.924734 9.460676 47 H 9.690116 8.521463 8.767011 10.624907 13.251735 48 H 7.718284 7.075760 6.508701 7.981307 11.877475 41 42 43 44 45 41 H 0.000000 42 H 6.127834 0.000000 43 H 10.392872 7.468869 0.000000 44 H 5.468303 4.156283 9.291933 0.000000 45 H 11.550394 9.158412 2.244363 10.207894 0.000000 46 H 8.378415 8.120464 4.776496 7.796864 4.282069 47 H 13.082083 11.137528 4.688862 11.499881 2.448300 48 H 10.402210 10.322468 6.323701 9.440338 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068209966 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670047937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2209. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1600 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2209. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000599 -0.000003289 -0.000001909 2 9 0.000000419 -0.000003346 -0.000000781 3 9 0.000000184 0.000000018 -0.000000502 4 8 -0.000000213 0.000001327 0.000000619 5 7 -0.000000508 -0.000001839 0.000003128 6 7 0.000000393 0.000000144 -0.000001299 7 7 -0.000000744 -0.000000045 0.000003636 8 7 -0.000000739 -0.000002344 0.000005041 9 7 -0.000000362 0.000004841 0.000000349 10 6 0.000000108 -0.000000293 -0.000000031 11 6 0.000000408 -0.000000631 -0.000001856 12 6 -0.000000113 -0.000001929 0.000001318 13 6 0.000000134 -0.000000173 -0.000000081 14 6 0.000000610 0.000001013 -0.000003097 15 6 0.000000557 -0.000000993 -0.000001809 16 6 0.000000109 -0.000001768 -0.000000456 17 6 -0.000000222 0.000001411 -0.000000007 18 6 0.000000238 -0.000000650 -0.000001509 19 6 0.000000240 -0.000001693 -0.000000746 20 6 -0.000000136 0.000001487 0.000000070 21 6 -0.000000907 -0.000002627 0.000003667 22 6 0.000000569 -0.000002472 -0.000001704 23 6 0.000000083 -0.000000054 -0.000000421 24 6 0.000000182 0.000000490 -0.000000962 25 6 -0.000001263 -0.000000521 0.000005365 26 6 0.000000160 -0.000000214 -0.000001064 27 6 -0.000000034 0.000002332 -0.000000521 28 6 0.000000089 0.000000894 -0.000000662 29 6 -0.000000209 0.000003462 -0.000000226 30 6 -0.000000080 0.000002763 -0.000000327 31 6 -0.000000364 0.000003864 0.000000124 32 1 0.000000611 -0.000001817 -0.000002357 33 1 -0.000000214 -0.000001611 0.000001644 34 1 0.000000013 -0.000003177 0.000000825 35 1 0.000000418 0.000002206 -0.000002585 36 1 0.000000589 0.000001334 -0.000003186 37 1 0.000000908 0.000000731 -0.000004417 38 1 -0.000000537 0.000001460 0.000001922 39 1 -0.000000251 0.000002606 0.000000472 40 1 0.000000428 -0.000002914 -0.000001012 41 1 -0.000000222 0.000002759 0.000000256 42 1 -0.000000349 -0.000004213 0.000003070 43 1 0.000000594 -0.000003409 -0.000001666 44 1 -0.000001343 0.000000387 0.000006226 45 1 0.000000414 -0.000001622 -0.000001358 46 1 -0.000000055 0.000002882 -0.000000540 47 1 0.000000147 0.000000349 -0.000000719 48 1 -0.000000343 0.000004886 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006226 RMS 0.000001825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000040 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 4.55D-12 DEPred=-1.05D-11 R=-4.33D-01 Trust test=-4.33D-01 RLast= 6.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-1.60393479D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17922 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 -0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07493 A72 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23646 0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 0.00000 -0.00000 -0.00000 -3.01608 D19 0.13198 0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04000 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D59 1.04740 -0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 0.00000 0.00000 0.00001 0.00001 1.84484 D64 -1.29073 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27492 0.00000 0.00000 0.00001 0.00001 -2.27491 D66 0.87271 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18638 0.00000 0.00000 0.00001 0.00001 -0.18637 D68 2.96125 0.00000 0.00000 0.00001 0.00001 2.96126 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13577 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13942 D87 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07000 0.00000 0.00000 0.00004 0.00004 -3.06996 D90 0.07129 0.00000 0.00000 0.00004 0.00004 0.07133 D91 0.07359 0.00000 0.00000 0.00004 0.00004 0.07363 D92 -3.06830 0.00000 0.00000 0.00004 0.00004 -3.06826 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13958 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13389 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00146 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00171 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.396595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564440 2.599790 2 9 0 -3.557544 -0.955168 1.729977 3 9 0 -6.923253 -0.957186 -1.512637 4 8 0 -0.782791 0.322992 -1.210293 5 7 0 -2.190464 1.985947 0.815514 6 7 0 1.565185 -1.041344 0.233719 7 7 0 -1.982628 2.729240 -0.292355 8 7 0 -3.806274 3.454649 0.810962 9 7 0 8.666981 0.761084 -1.745554 10 6 0 -1.503974 -0.181578 -0.113332 11 6 0 -0.863022 -1.542988 0.272765 12 6 0 -1.380910 0.814010 1.059664 13 6 0 -2.968595 -0.394090 -0.487066 14 6 0 -0.774507 -2.470734 -0.935614 15 6 0 0.493434 -1.360969 0.887060 16 6 0 -3.929607 -0.773093 0.443013 17 6 0 -3.407204 -0.213368 -1.795958 18 6 0 2.658347 -0.932588 1.061969 19 6 0 -5.260548 -0.969024 0.133881 20 6 0 -4.733947 -0.399473 -2.159452 21 6 0 -3.286259 2.421644 1.449518 22 6 0 2.399023 -1.179770 2.382822 23 6 0 -5.637143 -0.774507 -1.182853 24 6 0 3.955746 -0.572924 0.480578 25 6 0 -2.976667 3.597023 -0.247189 26 6 0 5.120976 -0.528805 1.253736 27 6 0 4.036953 -0.265347 -0.881489 28 6 0 6.333033 -0.185378 0.687614 29 6 0 5.244312 0.078702 -1.459307 30 6 0 6.401059 0.120868 -0.675767 31 6 0 7.651069 0.474229 -1.265733 32 1 0 -1.516358 -1.984666 1.025815 33 1 0 -0.338578 1.115786 1.145161 34 1 0 -1.705193 0.377056 1.998909 35 1 0 -0.101487 -2.047716 -1.676999 36 1 0 -1.756174 -2.607108 -1.386133 37 1 0 -0.393842 -3.444406 -0.632661 38 1 0 -1.026776 1.259115 -1.300748 39 1 0 -2.679447 0.074483 -2.539663 40 1 0 -5.971762 -1.258685 0.891685 41 1 0 -5.066916 -0.258403 -3.176679 42 1 0 -3.653695 1.968015 2.354718 43 1 0 3.073736 -1.158492 3.221090 44 1 0 -3.098671 4.356346 -1.001248 45 1 0 5.086069 -0.769020 2.306747 46 1 0 3.137186 -0.299549 -1.477108 47 1 0 7.227866 -0.154960 1.291950 48 1 0 5.298149 0.315405 -2.512039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433327 0.000000 3 F 8.724056 4.673601 0.000000 4 O 4.518685 4.240063 6.279772 0.000000 5 N 4.941243 3.369764 6.040001 2.975039 0.000000 6 N 2.557699 5.337468 8.666627 3.075643 4.858793 7 N 5.852306 4.488324 6.283995 2.841170 1.350205 8 N 7.008626 4.511424 5.880388 4.799395 2.183564 9 N 9.328493 12.824346 15.686367 9.475053 11.222454 10 C 3.786676 2.865900 5.650505 1.406421 2.456051 11 C 2.829619 3.119207 6.344859 2.384907 3.809207 12 C 3.543414 2.883929 6.361717 2.398239 1.445138 13 C 4.970100 2.361557 4.124099 2.411432 2.822548 14 C 3.954056 4.140968 6.358527 2.807210 4.993334 15 C 1.743271 4.157597 7.805692 2.977141 4.290719 16 C 5.210169 1.351983 3.580555 3.719848 3.282632 17 C 6.197015 3.606257 3.605016 2.741938 3.624532 18 C 2.533473 6.251723 9.921505 4.310579 5.664764 19 C 6.520919 2.334082 2.340032 4.850404 4.315309 20 C 7.351540 4.101266 2.349995 4.127286 4.583662 21 C 5.785917 3.399281 5.780881 4.212634 1.338865 22 C 1.710317 5.996445 10.105889 5.029187 5.791512 23 C 7.462303 3.583567 1.340227 4.976945 4.846976 24 C 3.971408 7.626050 11.066761 5.110327 6.666025 25 C 6.972054 4.996904 6.157737 4.057085 2.083992 26 C 4.692398 8.702028 12.365265 6.453794 7.744234 27 C 4.963129 8.060521 11.000142 4.866641 6.835851 28 C 6.063434 9.975100 13.459789 7.382103 8.796647 29 C 6.277310 9.418763 12.211698 6.037190 8.005516 30 C 6.748422 10.301419 13.394023 7.206544 8.917214 31 C 8.171207 11.689759 14.646528 8.435399 10.172151 32 H 2.788452 2.392102 6.060856 3.295996 4.032916 33 H 3.236883 3.872029 7.397233 2.524680 2.072517 34 H 3.184697 2.297466 6.429566 3.339570 2.055345 35 H 4.386790 4.974483 6.910338 2.510428 5.181398 36 H 4.820702 3.960300 5.425583 3.092552 5.111947 37 H 3.909459 4.667695 7.042289 3.831218 5.900321 38 H 5.131463 4.526934 6.302804 0.971615 2.522106 39 H 6.390509 4.478958 4.486537 2.329439 3.892301 40 H 6.938946 2.573578 2.603267 5.817682 4.983137 41 H 8.298890 5.180634 2.589078 4.749570 5.408206 42 H 5.648173 2.990743 5.848354 4.863897 2.123798 43 H 2.442510 6.799899 11.062933 6.058445 6.586812 44 H 7.925285 5.990186 6.566778 4.655635 3.121579 45 H 4.421380 8.664835 12.603449 6.928606 7.922219 46 H 4.892385 7.452157 10.081974 3.978061 6.234056 47 H 6.760360 10.823922 14.448649 8.405968 9.670337 48 H 7.097902 9.901129 12.328056 6.218717 8.363172 6 7 8 9 10 6 N 0.000000 7 N 5.203944 0.000000 8 N 7.028494 2.251491 0.000000 9 N 7.589584 10.927013 13.014345 0.000000 10 C 3.206147 2.955338 4.401938 10.344133 0.000000 11 C 2.479790 4.452506 5.824841 10.010160 1.553489 12 C 3.578267 2.420357 3.594054 10.432265 1.543457 13 C 4.636122 3.281042 4.147213 11.760309 1.526419 14 C 2.980714 5.377087 6.881301 10.012110 2.539391 15 C 1.295247 4.924603 6.456273 8.845374 2.526140 16 C 5.505315 4.074043 4.245515 12.877016 2.557949 17 C 5.434131 3.598497 4.517703 12.113548 2.540576 18 C 1.375801 6.064802 7.816788 6.845027 4.389791 19 C 6.826846 4.960200 4.705553 14.159859 3.846171 20 C 6.768924 4.565594 4.953604 13.457454 3.829727 21 C 6.083334 2.197314 1.321087 12.483825 3.520768 22 C 2.309349 6.452581 7.902804 7.752271 4.739257 23 C 7.345162 5.140497 5.021269 14.397313 4.310281 24 C 2.448497 6.838567 8.750969 5.378752 5.505853 25 C 6.509542 1.320303 1.352110 12.077342 4.057656 26 C 3.734539 7.966583 9.785691 4.820136 6.773433 27 C 2.820549 6.749073 8.844149 4.820511 5.594547 28 C 4.865293 8.865978 10.773605 3.501916 7.877830 29 C 4.202002 7.785615 9.922916 3.501749 6.886128 30 C 5.056044 8.788449 10.840393 2.586257 7.930785 31 C 6.448512 9.941864 12.019413 1.159565 9.250564 32 H 3.318611 4.916899 5.905593 10.905046 2.132823 33 H 3.017988 2.715251 4.196056 9.464784 2.150606 34 H 3.977829 3.295396 3.911182 11.034060 2.194111 35 H 2.727898 5.317447 7.084591 9.207610 2.809715 36 H 4.013348 5.451994 6.765725 10.959748 2.750785 37 H 3.219178 6.383882 7.831073 10.051029 3.485418 38 H 3.790113 2.022814 4.123748 9.716728 1.926985 39 H 5.191688 3.547349 4.891007 11.394888 2.708207 40 H 7.568733 5.763565 5.187617 15.010905 4.704396 41 H 7.498571 5.172830 5.592608 13.845844 4.699421 42 H 6.386829 3.221634 2.148615 13.041011 3.915779 43 H 3.348707 7.281866 8.626954 7.722482 5.747013 44 H 7.239595 2.096557 2.144263 12.325196 4.891238 45 H 4.094903 8.304194 9.957436 5.620080 7.044894 46 H 2.438930 6.065451 8.218328 5.636988 4.838819 47 H 5.828507 9.780687 11.619505 3.483766 8.844239 48 H 4.828559 7.985194 10.187625 3.483555 7.229776 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876368 3.848211 2.482215 0.000000 16 C 3.166334 3.065128 1.390048 3.838913 4.483979 17 C 3.538413 3.649102 1.392205 3.573092 4.871401 18 C 3.659982 4.400705 5.861055 4.259193 2.213809 19 C 4.436999 4.368967 2.443189 4.850105 5.816288 20 C 4.712470 4.803968 2.431742 4.633040 6.126273 21 C 4.793238 2.523258 3.432146 5.994424 5.376858 22 C 3.901949 4.473679 6.137172 4.769686 2.429281 23 C 5.049913 5.066339 2.783879 5.155922 6.497111 24 C 4.919831 5.544260 6.993913 5.289856 3.574052 25 C 5.581897 3.464025 3.998324 6.491619 6.157095 26 C 6.148097 6.641937 8.275850 6.581874 4.716046 27 C 5.193691 5.855452 7.017824 5.293091 4.109097 28 C 7.334740 7.787304 9.377831 7.640344 5.960093 29 C 6.552059 7.125971 8.283758 6.557444 5.490805 30 C 7.512323 8.003200 9.385692 7.633654 6.287949 31 C 8.884024 9.332715 10.683519 8.931524 7.696377 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169267 2.625486 34 H 2.715768 1.085482 2.893255 4.193747 3.015112 35 H 2.153199 4.161217 3.517205 1.086993 2.720285 36 H 2.163796 4.222178 2.678756 1.088685 3.432347 37 H 2.157618 4.687469 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676907 3.756160 3.736627 39 H 3.718248 3.897211 2.125164 3.560885 4.885706 40 H 5.153942 5.039861 3.415770 5.640881 6.466006 41 H 5.587625 5.716932 3.413998 5.323678 6.974748 42 H 4.944646 2.859099 3.758276 6.230450 5.516777 43 H 4.933408 5.329765 7.130533 5.814563 3.485205 44 H 6.436099 4.443670 4.779952 7.212147 7.011178 45 H 6.334650 6.773700 8.533674 6.910506 4.843368 46 H 4.539808 5.299850 6.186250 4.506507 3.702071 47 H 8.272111 8.666250 10.353256 8.623389 6.853537 48 H 7.012046 7.590487 8.540665 6.864754 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618888 6.743584 0.000000 19 C 1.380346 2.780320 7.973178 0.000000 20 C 2.749433 1.388168 8.081323 2.420966 0.000000 21 C 3.410761 4.182228 6.836622 4.138278 4.804079 22 C 6.631727 7.218615 1.368576 7.985686 8.492372 23 C 2.357779 2.379790 8.595311 1.383275 1.382085 24 C 7.887983 7.715240 1.466499 9.231315 9.083535 25 C 4.525747 4.135593 7.347425 5.119581 4.766211 26 C 9.090104 9.062559 2.502869 10.451024 10.430056 27 C 8.091859 7.500295 2.474428 9.379215 8.864528 28 C 10.282364 10.051921 3.768525 11.633221 11.429333 29 C 9.407719 8.662989 3.750568 10.676520 10.014215 30 C 10.429453 9.877680 4.258802 11.740378 11.245463 31 C 11.772327 11.092309 5.685474 13.067202 12.447920 32 H 2.762488 3.830822 4.305385 3.980708 4.797045 33 H 4.117810 4.453459 3.631022 5.440120 5.704011 34 H 2.948164 4.200769 4.651183 4.234479 5.202722 35 H 4.557809 3.782426 4.045015 5.573040 4.940561 36 H 3.381301 2.936638 5.318385 4.156248 3.786661 37 H 4.560112 4.568721 4.300797 5.513614 5.517175 38 H 3.949304 2.842513 4.895521 4.994756 4.151073 39 H 3.343298 1.079623 6.517514 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837440 3.391502 1.079592 42 H 3.353269 4.695456 7.065873 4.017498 5.210536 43 H 7.544074 8.250249 2.210291 8.889716 9.512426 44 H 5.393281 4.648552 8.085353 5.858480 5.160753 45 H 9.206298 9.448631 2.733141 10.574206 10.794268 46 H 7.338302 6.552719 2.660252 8.577029 7.901285 47 H 11.206783 11.074444 4.640916 12.568386 12.452186 48 H 9.750315 8.750745 4.615147 10.960691 10.063713 21 22 23 24 25 21 C 0.000000 22 C 6.794385 0.000000 23 C 4.761451 8.801037 0.000000 24 C 7.896386 2.531834 9.738129 0.000000 25 C 2.087146 7.657203 5.202296 8.122589 0.000000 26 C 8.912074 3.017883 11.033334 1.399100 9.211246 27 C 8.141434 3.764932 9.692172 1.398722 8.031881 28 C 9.995390 4.397610 12.129750 2.417550 10.092122 29 C 9.312426 4.943823 10.918354 2.418299 9.023986 30 C 10.181087 5.202203 12.082100 2.792496 10.010449 31 C 11.436352 6.605426 13.347014 4.219188 11.123761 32 H 4.767352 4.221319 4.829448 5.677519 5.908325 33 H 3.238320 3.780985 6.088321 4.662042 3.880037 34 H 2.642336 4.406323 5.187479 5.937510 4.126717 35 H 6.316095 4.846445 5.701642 4.826105 6.494159 36 H 5.972471 5.788608 4.296704 6.344174 6.424798 37 H 6.863824 4.692740 5.909592 5.329505 7.510080 38 H 3.744422 5.590434 5.040338 5.599554 3.221471 39 H 4.668078 7.182957 3.362987 7.318933 4.213320 40 H 4.589981 8.502926 2.156410 9.959653 5.817691 41 H 5.635166 9.353995 2.137022 9.740784 5.274028 42 H 1.077115 6.822370 4.895907 8.238468 3.143558 43 H 7.510351 1.076282 9.768397 2.937898 8.441047 44 H 3.128021 8.504419 5.727344 8.732600 1.077061 45 H 9.000614 2.719323 11.276729 2.156613 9.518017 46 H 7.565096 4.027249 8.792100 2.139464 7.353583 47 H 10.826382 5.055488 13.115523 3.397027 10.980839 48 H 9.686188 5.882189 11.069564 3.398077 9.185377 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381130 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798947 6.118262 8.060072 7.492662 8.367446 33 H 5.702911 5.015986 6.812692 6.247196 7.051833 34 H 6.926214 6.456130 8.163878 7.768133 8.539956 35 H 6.178221 4.575627 7.103714 5.757310 6.927361 36 H 7.653982 6.268878 8.694853 7.498383 8.630581 37 H 6.517088 5.458963 7.590470 6.699583 7.673572 38 H 6.893250 5.304820 7.759312 6.383186 7.540487 39 H 8.694851 6.926403 9.576411 7.997072 9.269944 40 H 11.122618 10.212993 12.353202 11.537594 12.547779 41 H 11.112823 9.388737 12.037314 10.458701 11.743630 42 H 9.189184 8.637535 10.351380 9.863611 10.662733 43 H 2.908295 4.307743 4.241282 5.305485 5.281415 44 H 9.824064 8.502442 10.603610 9.386875 10.406252 45 H 1.080627 3.393992 2.125359 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764173 0.000000 33 H 8.370094 3.318767 0.000000 34 H 9.909943 2.561309 1.772638 0.000000 35 H 8.162810 3.051400 4.246004 4.686544 0.000000 36 H 9.899766 2.502486 4.719848 4.512908 1.770738 37 H 8.970901 2.478189 4.894799 4.821657 1.768292 38 H 8.713338 4.021779 2.544922 3.482243 3.454397 39 H 10.416442 4.278493 4.487974 4.651812 3.448738 40 H 13.901042 4.516156 6.118425 4.701617 6.456069 41 H 12.881599 5.766056 6.551632 6.204169 5.486908 42 H 11.963977 4.685924 3.630334 2.540553 6.708131 43 H 6.614329 5.154683 4.596272 5.166217 5.904578 44 H 11.432309 6.842597 4.767222 5.174695 7.102940 45 H 4.570286 6.834517 5.859059 6.894164 6.664536 46 H 4.584599 5.546144 4.578253 5.999094 3.685790 47 H 2.667719 8.937567 7.673814 8.976769 8.131212 48 H 2.667346 8.015251 6.766714 8.330621 5.952957 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792709 0.000000 39 H 3.061698 4.609038 2.381089 0.000000 40 H 4.977738 6.181763 5.966487 4.938706 0.000000 41 H 4.436606 6.201634 4.705817 2.493313 4.286128 42 H 6.206955 6.988946 4.556937 5.337564 4.233851 43 H 6.830302 5.665765 6.565519 8.234417 9.341156 44 H 7.102120 8.264604 3.738353 4.569115 6.585318 45 H 7.989507 6.769581 7.382020 9.192520 11.158754 46 H 5.410922 4.803267 4.449620 5.924706 9.460658 47 H 9.690105 8.521444 8.767030 10.624913 13.251739 48 H 7.718305 7.075804 6.508647 7.981281 11.877457 41 42 43 44 45 41 H 0.000000 42 H 6.127846 0.000000 43 H 10.392874 7.468867 0.000000 44 H 5.468308 4.156283 9.291942 0.000000 45 H 11.550402 9.158446 2.244370 10.207947 0.000000 46 H 8.378396 8.120394 4.776492 7.796775 4.282068 47 H 13.082088 11.137543 4.688865 11.499913 2.448301 48 H 10.402191 10.322401 6.323698 9.440247 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473664 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900735 0.0620333 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4072574244 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3674412211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3340 437. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000755 -0.000003320 -0.000002111 2 9 0.000000393 -0.000003326 -0.000000886 3 9 0.000000061 0.000000000 -0.000000533 4 8 -0.000000240 0.000001386 0.000000672 5 7 -0.000000492 -0.000001695 0.000002888 6 7 0.000000184 0.000000078 -0.000001465 7 7 -0.000000824 -0.000000248 0.000004250 8 7 -0.000001159 -0.000002057 0.000005123 9 7 -0.000000403 0.000004815 0.000000372 10 6 -0.000000071 -0.000000274 0.000000042 11 6 0.000000441 -0.000000584 -0.000001815 12 6 -0.000000259 -0.000001718 0.000001314 13 6 -0.000000063 -0.000000269 -0.000000162 14 6 0.000000604 0.000001009 -0.000003102 15 6 0.000000305 -0.000001011 -0.000001697 16 6 0.000000325 -0.000001719 -0.000000636 17 6 -0.000000038 0.000001398 0.000000304 18 6 0.000000420 -0.000000690 -0.000001205 19 6 0.000000352 -0.000001711 -0.000000604 20 6 -0.000000079 0.000001523 -0.000000013 21 6 -0.000000371 -0.000003027 0.000003570 22 6 0.000000490 -0.000002432 -0.000001602 23 6 0.000000052 -0.000000066 -0.000000400 24 6 0.000000184 0.000000488 -0.000000982 25 6 -0.000001026 -0.000000628 0.000005064 26 6 0.000000322 -0.000000171 -0.000000995 27 6 -0.000000007 0.000002342 -0.000000681 28 6 0.000000105 0.000000929 -0.000000692 29 6 -0.000000153 0.000003443 -0.000000247 30 6 -0.000000126 0.000002735 -0.000000273 31 6 -0.000000309 0.000003897 0.000000087 32 1 0.000000674 -0.000001796 -0.000002411 33 1 -0.000000287 -0.000001641 0.000001655 34 1 0.000000069 -0.000003140 0.000000744 35 1 0.000000417 0.000002190 -0.000002595 36 1 0.000000621 0.000001339 -0.000003177 37 1 0.000000910 0.000000719 -0.000004426 38 1 -0.000000484 0.000001412 0.000001889 39 1 -0.000000305 0.000002600 0.000000479 40 1 0.000000391 -0.000002928 -0.000001014 41 1 -0.000000253 0.000002768 0.000000215 42 1 -0.000000394 -0.000004179 0.000003108 43 1 0.000000587 -0.000003394 -0.000001696 44 1 -0.000001394 0.000000468 0.000006200 45 1 0.000000398 -0.000001591 -0.000001342 46 1 -0.000000080 0.000002852 -0.000000562 47 1 0.000000104 0.000000378 -0.000000725 48 1 -0.000000348 0.000004848 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006200 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000044 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 3.55D-11 DEPred=-8.40D-12 R=-4.22D+00 Trust test=-4.22D+00 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 0 ITU= -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-3.27551754D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027966D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 -0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17922 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07493 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00001 -0.00001 3.02674 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97097 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16931 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00001 0.00001 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00001 -0.00001 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00001 -0.00001 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00001 -0.00001 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00001 -0.00001 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84484 -0.00000 0.00000 -0.00002 -0.00002 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29074 D65 -2.27491 -0.00000 0.00000 -0.00002 -0.00002 -2.27492 D66 0.87271 -0.00000 0.00000 -0.00002 -0.00002 0.87270 D67 -0.18637 -0.00000 0.00000 -0.00002 -0.00002 -0.18638 D68 2.96126 -0.00000 0.00000 -0.00002 -0.00002 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13942 0.00000 0.00000 -0.00001 -0.00001 -3.13943 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.06996 -0.00000 0.00000 -0.00006 -0.00006 -3.07003 D90 0.07133 -0.00000 0.00000 -0.00006 -0.00006 0.07127 D91 0.07363 -0.00000 0.00000 -0.00007 -0.00007 0.07356 D92 -3.06826 -0.00000 0.00000 -0.00007 -0.00007 -3.06833 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13958 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00740 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13389 -0.00000 0.00000 -0.00001 -0.00001 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00146 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00171 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13893 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.102151D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746711 -1.564428 2.599782 2 9 0 -3.557544 -0.955198 1.729968 3 9 0 -6.923252 -0.957186 -1.512647 4 8 0 -0.782795 0.323016 -1.210282 5 7 0 -2.190477 1.985944 0.815539 6 7 0 1.565189 -1.041341 0.233710 7 7 0 -1.982638 2.729252 -0.292320 8 7 0 -3.806301 3.454632 0.810987 9 7 0 8.667002 0.761036 -1.745559 10 6 0 -1.503977 -0.181569 -0.113328 11 6 0 -0.863019 -1.542980 0.272755 12 6 0 -1.380920 0.814008 1.059678 13 6 0 -2.968597 -0.394084 -0.487066 14 6 0 -0.774502 -2.470714 -0.935634 15 6 0 0.493437 -1.360962 0.887050 16 6 0 -3.929607 -0.773106 0.443007 17 6 0 -3.407206 -0.213343 -1.795955 18 6 0 2.658350 -0.932581 1.061962 19 6 0 -5.260547 -0.969040 0.133871 20 6 0 -4.733948 -0.399450 -2.159453 21 6 0 -3.286282 2.421624 1.449537 22 6 0 2.399023 -1.179756 2.382815 23 6 0 -5.637142 -0.774505 -1.182861 24 6 0 3.955752 -0.572924 0.480571 25 6 0 -2.976685 3.597025 -0.247154 26 6 0 5.120966 -0.528728 1.253749 27 6 0 4.036979 -0.265434 -0.881514 28 6 0 6.333027 -0.185313 0.687628 29 6 0 5.244342 0.078602 -1.459332 30 6 0 6.401073 0.120843 -0.675773 31 6 0 7.651087 0.474193 -1.265738 32 1 0 -1.516352 -1.984669 1.025801 33 1 0 -0.338590 1.115787 1.145182 34 1 0 -1.705204 0.377043 1.998919 35 1 0 -0.101483 -2.047686 -1.677015 36 1 0 -1.756168 -2.607085 -1.386153 37 1 0 -0.393833 -3.444387 -0.632691 38 1 0 -1.026780 1.259140 -1.300726 39 1 0 -2.679451 0.074524 -2.539655 40 1 0 -5.971759 -1.258717 0.891669 41 1 0 -5.066917 -0.258366 -3.176678 42 1 0 -3.653722 1.967983 2.354730 43 1 0 3.073735 -1.158479 3.221084 44 1 0 -3.098688 4.356355 -1.001206 45 1 0 5.086044 -0.768868 2.306777 46 1 0 3.137225 -0.299694 -1.477149 47 1 0 7.227847 -0.154834 1.291980 48 1 0 5.298194 0.315236 -2.512079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518674 4.240064 6.279774 0.000000 5 N 4.941228 3.369772 6.040002 2.975038 0.000000 6 N 2.557699 5.337472 8.666630 3.075648 4.858807 7 N 5.852288 4.488334 6.284003 2.841170 1.350205 8 N 7.008614 4.511431 5.880374 4.799390 2.183564 9 N 9.328493 12.824363 15.686381 9.475075 11.222499 10 C 3.786668 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119203 6.344859 2.384906 3.809208 12 C 3.543400 2.883933 6.361716 2.398238 1.445137 13 C 4.970095 2.361557 4.124099 2.411433 2.822549 14 C 3.954062 4.140960 6.358525 2.807210 4.993334 15 C 1.743272 4.157596 7.805693 2.977138 4.290721 16 C 5.210165 1.351983 3.580555 3.719849 3.282637 17 C 6.197012 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251727 9.921507 4.310579 5.664771 19 C 6.520916 2.334081 2.340032 4.850404 4.315313 20 C 7.351538 4.101266 2.349995 4.127287 4.583659 21 C 5.785906 3.399287 5.780869 4.212629 1.338865 22 C 1.710317 5.996443 10.105888 5.029179 5.791505 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626057 11.066765 5.110334 6.666044 25 C 6.972038 4.996913 6.157735 4.057081 2.083992 26 C 4.692397 8.702023 12.365262 6.453782 7.744211 27 C 4.963131 8.060546 11.000159 4.866681 6.835927 28 C 6.063433 9.975099 13.459789 7.382098 8.796638 29 C 6.277312 9.418789 12.211717 6.037230 8.005594 30 C 6.748423 10.301433 13.394034 7.206562 8.917250 31 C 8.171207 11.689774 14.646541 8.435419 10.172192 32 H 2.788454 2.392097 6.060858 3.295995 4.032917 33 H 3.236864 3.872031 7.397232 2.524681 2.072516 34 H 3.184686 2.297469 6.429563 3.339570 2.055345 35 H 4.386794 4.974478 6.910335 2.510429 5.181399 36 H 4.820707 3.960291 5.425580 3.092553 5.111946 37 H 3.909471 4.667686 7.042287 3.831218 5.900321 38 H 5.131448 4.526938 6.302808 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892294 40 H 6.938944 2.573578 2.603267 5.817683 4.983143 41 H 8.298889 5.180634 2.589079 4.749571 5.408200 42 H 5.648166 2.990746 5.848337 4.863892 2.123798 43 H 2.442509 6.799898 11.062932 6.058437 6.586803 44 H 7.925268 5.990196 6.566778 4.655631 3.121579 45 H 4.421378 8.664817 12.603438 6.928577 7.922155 46 H 4.892389 7.452196 10.082001 3.978132 6.234177 47 H 6.760358 10.823913 14.448644 8.405953 9.670303 48 H 7.097905 9.901165 12.328084 6.218774 8.363283 6 7 8 9 10 6 N 0.000000 7 N 5.203955 0.000000 8 N 7.028509 2.251491 0.000000 9 N 7.589586 10.927058 13.014403 0.000000 10 C 3.206154 2.955339 4.401933 10.344153 0.000000 11 C 2.479790 4.452507 5.824838 10.010164 1.553489 12 C 3.578282 2.420356 3.594053 10.432301 1.543457 13 C 4.636128 3.281047 4.147205 11.760326 1.526419 14 C 2.980709 5.377089 6.881295 10.012102 2.539390 15 C 1.295247 4.924602 6.456275 8.845376 2.526141 16 C 5.505319 4.074052 4.245514 12.877033 2.557949 17 C 5.434136 3.598497 4.517685 12.113565 2.540576 18 C 1.375802 6.064805 7.816799 6.845028 4.389794 19 C 6.826849 4.960210 4.705549 14.159874 3.846171 20 C 6.768928 4.565596 4.953584 13.457470 3.829727 21 C 6.083349 2.197314 1.321087 12.483877 3.520763 22 C 2.309349 6.452568 7.902800 7.752271 4.739253 23 C 7.345165 5.140504 5.021256 14.397328 4.310282 24 C 2.448499 6.838581 8.750992 5.378753 5.505862 25 C 6.509554 1.320303 1.352110 12.077396 4.057654 26 C 3.734542 7.966551 9.785668 4.820136 6.773425 27 C 2.820550 6.749154 8.844235 4.820511 5.594581 28 C 4.865296 8.865960 10.773597 3.501916 7.877828 29 C 4.202003 7.785698 9.923007 3.501749 6.886162 30 C 5.056047 8.788483 10.840438 2.586257 7.930802 31 C 6.448515 9.941905 12.019465 1.159565 9.250582 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018006 2.715248 4.196058 9.464825 2.150606 34 H 3.977844 3.295395 3.911183 11.034093 2.194111 35 H 2.727892 5.317448 7.084585 9.207603 2.809715 36 H 4.013344 5.451995 6.765714 10.959740 2.750784 37 H 3.219169 6.383883 7.831067 10.051009 3.485418 38 H 3.790120 2.022814 4.123744 9.716758 1.926986 39 H 5.191693 3.547344 4.890985 11.394906 2.708208 40 H 7.568735 5.763576 5.187618 15.010920 4.704396 41 H 7.498575 5.172829 5.592583 13.845859 4.699421 42 H 6.386845 3.221634 2.148615 13.041063 3.915774 43 H 3.348707 7.281851 8.626949 7.722482 5.747008 44 H 7.239605 2.096557 2.144263 12.325252 4.891235 45 H 4.094908 8.304120 9.957367 5.620079 7.044871 46 H 2.438929 6.065585 8.218460 5.636988 4.838876 47 H 5.828510 9.780643 11.619468 3.483766 8.844228 48 H 4.828559 7.985318 10.187758 3.483556 7.229824 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482215 0.000000 16 C 3.166332 3.065130 1.390048 3.838908 4.483979 17 C 3.538416 3.649100 1.392205 3.573095 4.871402 18 C 3.659983 4.400713 5.861058 4.259191 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712472 4.803966 2.431742 4.633042 6.126275 21 C 4.793236 2.523257 3.432138 5.994419 5.376860 22 C 3.901949 4.473673 6.137170 4.769689 2.429282 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919832 5.544277 6.993920 5.289853 3.574053 25 C 5.581895 3.464024 3.998321 6.491615 6.157094 26 C 6.148100 6.641921 8.275844 6.581888 4.716048 27 C 5.193692 5.855515 7.017852 5.293065 4.109099 28 C 7.334743 7.787300 9.377830 7.640353 5.960095 29 C 6.552062 7.126032 8.283786 6.557420 5.490807 30 C 7.512326 8.003230 9.385706 7.633647 6.287951 31 C 8.884027 9.332748 10.683535 8.931516 7.696379 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153199 4.161219 3.517204 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687470 3.994367 1.088450 2.727181 38 H 3.217847 2.427976 2.676910 3.756161 3.736624 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153939 5.039863 3.415770 5.640874 6.466006 41 H 5.587628 5.716929 3.413998 5.323682 6.974750 42 H 4.944644 2.859099 3.758265 6.230444 5.516782 43 H 4.933408 5.329759 7.130530 5.814567 3.485205 44 H 6.436097 4.443669 4.779951 7.212143 7.011176 45 H 6.334654 6.773653 8.533655 6.910536 4.843371 46 H 4.539810 5.299949 6.186294 4.506459 3.702073 47 H 8.272115 8.666227 10.353247 8.623407 6.853539 48 H 7.012047 7.590572 8.540705 6.864716 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743587 0.000000 19 C 1.380346 2.780320 7.973181 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410758 4.182212 6.836634 4.138273 4.804062 22 C 6.631725 7.218613 1.368576 7.985685 8.492371 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715246 1.466499 9.231320 9.083540 25 C 4.525752 4.135582 7.347430 5.119585 4.766201 26 C 9.090099 9.062554 2.502870 10.451020 10.430052 27 C 8.091884 7.500321 2.474429 9.379235 8.864550 28 C 10.282363 10.051921 3.768526 11.633221 11.429333 29 C 9.407744 8.663015 3.750569 10.676542 10.014239 30 C 10.429466 9.877694 4.258803 11.740390 11.245475 31 C 11.772342 11.092325 5.685474 13.067215 12.447934 32 H 2.762487 3.830826 4.305385 3.980708 4.797050 33 H 4.117811 4.453457 3.631031 5.440121 5.704010 34 H 2.948164 4.200766 4.651194 4.234478 5.202719 35 H 4.557804 3.782428 4.045013 5.573036 4.940563 36 H 3.381293 2.936641 5.318384 4.156241 3.786663 37 H 4.560106 4.568725 4.300795 5.513607 5.517177 38 H 3.949308 2.842515 4.895519 4.994761 4.151076 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079593 42 H 3.353262 4.695438 7.065888 4.017487 5.210516 43 H 7.544072 8.250246 2.210291 8.889714 9.512424 44 H 5.393287 4.648543 8.085356 5.858486 5.160745 45 H 9.206282 9.448615 2.733142 10.574192 10.794254 46 H 7.338340 6.552761 2.660253 8.577061 7.901319 47 H 11.206775 11.074436 4.640916 12.568378 12.452179 48 H 9.750350 8.750784 4.615148 10.960722 10.063746 21 22 23 24 25 21 C 0.000000 22 C 6.794383 0.000000 23 C 4.761440 8.801036 0.000000 24 C 7.896409 2.531834 9.738134 0.000000 25 C 2.087146 7.657194 5.202293 8.122607 0.000000 26 C 8.912055 3.017880 11.033330 1.399100 9.211216 27 C 8.141513 3.764934 9.692192 1.398722 8.031967 28 C 9.995385 4.397609 12.129749 2.417550 10.092107 29 C 9.312509 4.943824 10.918376 2.418300 9.024077 30 C 10.181129 5.202204 12.082112 2.792497 10.010490 31 C 11.436400 6.605427 13.347028 4.219188 11.123809 32 H 4.767350 4.221320 4.829451 5.677519 5.908324 33 H 3.238322 3.780976 6.088320 4.662062 3.880037 34 H 2.642337 4.406323 5.187478 5.937528 4.126717 35 H 6.316091 4.846448 5.701640 4.826101 6.494155 36 H 5.972463 5.788611 4.296701 6.344171 6.424793 37 H 6.863820 4.692747 5.909590 5.329497 7.510076 38 H 3.744418 5.590422 5.040342 5.599562 3.221467 39 H 4.668060 7.182955 3.362987 7.318940 4.213303 40 H 4.589980 8.502926 2.156410 9.959658 5.817699 41 H 5.635147 9.353994 2.137023 9.740789 5.274014 42 H 1.077115 6.822373 4.895890 8.238493 3.143558 43 H 7.510349 1.076282 9.768395 2.937898 8.441035 44 H 3.128021 8.504408 5.727344 8.732616 1.077061 45 H 9.000553 2.719318 11.276716 2.156614 9.517941 46 H 7.565217 4.027254 8.792131 2.139464 7.353720 47 H 10.826351 5.055485 13.115517 3.397027 10.980795 48 H 9.686305 5.882192 11.069595 3.398077 9.185513 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702891 5.016062 6.812686 6.247270 7.051868 34 H 6.926203 6.456186 8.163876 7.768189 8.539985 35 H 6.178235 4.575599 7.103723 5.757285 6.927355 36 H 7.653995 6.268855 8.694862 7.498361 8.630575 37 H 6.517111 5.458915 7.590484 6.699538 7.673557 38 H 6.893228 5.304877 7.759300 6.383243 7.540509 39 H 8.694845 6.926430 9.576410 7.997100 9.269958 40 H 11.122614 10.213013 12.353202 11.537615 12.547790 41 H 11.112819 9.388757 12.037314 10.458723 11.743642 42 H 9.189171 8.637610 10.351380 9.863690 10.662775 43 H 2.908290 4.307747 4.241278 5.305488 5.281415 44 H 9.824030 8.502529 10.603591 9.386970 10.406292 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370132 3.318766 0.000000 34 H 9.909975 2.561309 1.772637 0.000000 35 H 8.162803 3.051400 4.246007 4.686546 0.000000 36 H 9.899759 2.502486 4.719848 4.512907 1.770738 37 H 8.970883 2.478189 4.894800 4.821658 1.768292 38 H 8.713365 4.021779 2.544920 3.482242 3.454398 39 H 10.416459 4.278499 4.487971 4.651809 3.448745 40 H 13.901055 4.516154 6.118426 4.701617 6.456064 41 H 12.881613 5.766061 6.551630 6.204165 5.486911 42 H 11.964025 4.685921 3.630337 2.540554 6.708127 43 H 6.614329 5.154683 4.596261 5.166214 5.904581 44 H 11.432358 6.842596 4.767221 5.174695 7.102935 45 H 4.570285 6.834524 5.859000 6.894123 6.664564 46 H 4.584599 5.546141 4.578372 5.999178 3.685736 47 H 2.667719 8.937571 7.673786 8.976751 8.131230 48 H 2.667347 8.015248 6.766814 8.330696 5.952919 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935353 4.792709 0.000000 39 H 3.061706 4.609045 2.381089 0.000000 40 H 4.977729 6.181755 5.966492 4.938706 0.000000 41 H 4.436611 6.201639 4.705819 2.493313 4.286128 42 H 6.206945 6.988942 4.556933 5.337546 4.233844 43 H 6.830305 5.665773 6.565506 8.234413 9.341155 44 H 7.102115 8.264600 3.738350 4.569099 6.585328 45 H 7.989534 6.769632 7.381972 9.192504 11.158741 46 H 5.410881 4.803183 4.449721 5.924751 9.460688 47 H 9.690122 8.521474 8.767001 10.624904 13.251733 48 H 7.718270 7.075736 6.508734 7.981323 11.877486 41 42 43 44 45 41 H 0.000000 42 H 6.127824 0.000000 43 H 10.392872 7.468869 0.000000 44 H 5.468295 4.156282 9.291928 0.000000 45 H 11.550390 9.158393 2.244359 10.207865 0.000000 46 H 8.378428 8.120506 4.776498 7.796917 4.282069 47 H 13.082081 11.137519 4.688859 11.499863 2.448300 48 H 10.402223 10.322509 6.323703 9.440392 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900745 0.0620331 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066136057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667973998 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2657. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3307 2787. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2657. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2883 1146. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000567 -0.000003129 -0.000001978 2 9 0.000000401 -0.000003358 -0.000000775 3 9 0.000000118 0.000000011 -0.000000532 4 8 -0.000000254 0.000001424 0.000000594 5 7 -0.000000569 -0.000001650 0.000002931 6 7 0.000000337 0.000000209 -0.000001360 7 7 -0.000000994 -0.000000248 0.000003800 8 7 -0.000000870 -0.000002196 0.000005011 9 7 -0.000000444 0.000004826 0.000000387 10 6 0.000000055 -0.000000309 0.000000039 11 6 0.000000462 -0.000000634 -0.000001851 12 6 -0.000000095 -0.000001832 0.000001389 13 6 0.000000114 -0.000000181 -0.000000124 14 6 0.000000591 0.000001011 -0.000003065 15 6 0.000000544 -0.000001141 -0.000001744 16 6 0.000000252 -0.000001713 -0.000000504 17 6 -0.000000171 0.000001402 0.000000087 18 6 0.000000332 -0.000000588 -0.000001408 19 6 0.000000151 -0.000001710 -0.000000753 20 6 -0.000000103 0.000001493 0.000000031 21 6 -0.000000636 -0.000002966 0.000003772 22 6 0.000000542 -0.000002601 -0.000001703 23 6 0.000000145 -0.000000052 -0.000000376 24 6 0.000000157 0.000000506 -0.000001003 25 6 -0.000000984 -0.000000448 0.000005230 26 6 0.000000187 -0.000000209 -0.000001073 27 6 -0.000000055 0.000002326 -0.000000488 28 6 0.000000049 0.000000887 -0.000000662 29 6 -0.000000218 0.000003458 -0.000000230 30 6 -0.000000149 0.000002739 -0.000000245 31 6 -0.000000147 0.000003911 0.000000017 32 1 0.000000621 -0.000001823 -0.000002353 33 1 -0.000000237 -0.000001635 0.000001646 34 1 0.000000024 -0.000003186 0.000000815 35 1 0.000000412 0.000002210 -0.000002591 36 1 0.000000587 0.000001325 -0.000003197 37 1 0.000000914 0.000000722 -0.000004428 38 1 -0.000000512 0.000001424 0.000001899 39 1 -0.000000263 0.000002606 0.000000464 40 1 0.000000437 -0.000002916 -0.000001001 41 1 -0.000000233 0.000002758 0.000000266 42 1 -0.000000419 -0.000004223 0.000003079 43 1 0.000000605 -0.000003425 -0.000001685 44 1 -0.000001382 0.000000428 0.000006217 45 1 0.000000395 -0.000001620 -0.000001344 46 1 -0.000000083 0.000002873 -0.000000550 47 1 0.000000154 0.000000357 -0.000000721 48 1 -0.000000337 0.000004884 0.000000071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006217 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000031 Search for a local minimum. Step number 259 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 259 DE= -4.00D-11 DEPred=-2.10D-11 R= 1.90D+00 Trust test= 1.90D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.68176226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 -0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02674 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27492 0.00000 0.00000 0.00001 0.00001 -2.27491 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18638 0.00000 0.00000 0.00001 0.00001 -0.18637 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07003 0.00000 0.00000 0.00003 0.00003 -3.06999 D90 0.07127 0.00000 0.00000 0.00003 0.00003 0.07130 D91 0.07356 0.00000 0.00000 0.00003 0.00003 0.07360 D92 -3.06833 0.00000 0.00000 0.00003 0.00003 -3.06829 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.950267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564438 2.599785 2 9 0 -3.557544 -0.955180 1.729973 3 9 0 -6.923254 -0.957185 -1.512640 4 8 0 -0.782793 0.323002 -1.210290 5 7 0 -2.190468 1.985945 0.815524 6 7 0 1.565186 -1.041343 0.233714 7 7 0 -1.982633 2.729243 -0.292341 8 7 0 -3.806281 3.454645 0.810976 9 7 0 8.666990 0.761067 -1.745554 10 6 0 -1.503975 -0.181575 -0.113331 11 6 0 -0.863021 -1.542986 0.272759 12 6 0 -1.380913 0.814008 1.059669 13 6 0 -2.968596 -0.394088 -0.487066 14 6 0 -0.774506 -2.470726 -0.935624 15 6 0 0.493435 -1.360968 0.887054 16 6 0 -3.929607 -0.773098 0.443011 17 6 0 -3.407206 -0.213358 -1.795957 18 6 0 2.658348 -0.932586 1.061965 19 6 0 -5.260548 -0.969029 0.133878 20 6 0 -4.733948 -0.399463 -2.159452 21 6 0 -3.286265 2.421637 1.449529 22 6 0 2.399023 -1.179767 2.382818 23 6 0 -5.637143 -0.774505 -1.182856 24 6 0 3.955748 -0.572924 0.480575 25 6 0 -2.976673 3.597025 -0.247173 26 6 0 5.120970 -0.528767 1.253743 27 6 0 4.036965 -0.265388 -0.881500 28 6 0 6.333029 -0.185344 0.687622 29 6 0 5.244326 0.078656 -1.459318 30 6 0 6.401065 0.120859 -0.675768 31 6 0 7.651076 0.474216 -1.265734 32 1 0 -1.516356 -1.984669 1.025807 33 1 0 -0.338582 1.115785 1.145168 34 1 0 -1.705196 0.377049 1.998912 35 1 0 -0.101486 -2.047704 -1.677008 36 1 0 -1.756173 -2.607099 -1.386143 37 1 0 -0.393838 -3.444399 -0.632675 38 1 0 -1.026778 1.259125 -1.300740 39 1 0 -2.679450 0.074499 -2.539660 40 1 0 -5.971761 -1.258697 0.891679 41 1 0 -5.066918 -0.258387 -3.176678 42 1 0 -3.653701 1.968004 2.354727 43 1 0 3.073735 -1.158491 3.221087 44 1 0 -3.098677 4.356350 -1.001229 45 1 0 5.086056 -0.768947 2.306762 46 1 0 3.137204 -0.299619 -1.477127 47 1 0 7.227856 -0.154896 1.291966 48 1 0 5.298170 0.315326 -2.512057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433324 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518681 4.240063 6.279773 0.000000 5 N 4.941237 3.369767 6.040001 2.975038 0.000000 6 N 2.557699 5.337469 8.666628 3.075645 4.858798 7 N 5.852299 4.488327 6.283996 2.841169 1.350205 8 N 7.008620 4.511428 5.880387 4.799394 2.183564 9 N 9.328493 12.824352 15.686374 9.475062 11.222470 10 C 3.786673 2.865900 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543408 2.883931 6.361716 2.398239 1.445137 13 C 4.970098 2.361557 4.124099 2.411432 2.822549 14 C 3.954058 4.140965 6.358526 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210166 1.351983 3.580555 3.719849 3.282634 17 C 6.197013 3.606257 3.605016 2.741939 3.624530 18 C 2.533473 6.251724 9.921506 4.310580 5.664766 19 C 6.520916 2.334081 2.340032 4.850404 4.315310 20 C 7.351538 4.101266 2.349995 4.127286 4.583661 21 C 5.785911 3.399285 5.780879 4.212633 1.338865 22 C 1.710317 5.996443 10.105888 5.029184 5.791509 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626052 11.066763 5.110331 6.666031 25 C 6.972048 4.996908 6.157737 4.057084 2.083992 26 C 4.692398 8.702024 12.365263 6.453789 7.744220 27 C 4.963130 8.060531 11.000150 4.866659 6.835884 28 C 6.063434 9.975097 13.459788 7.382100 8.796639 29 C 6.277311 9.418774 12.211707 6.037208 8.005549 30 C 6.748423 10.301424 13.394028 7.206552 8.917227 31 C 8.171207 11.689765 14.646534 8.435407 10.172166 32 H 2.788452 2.392100 6.060856 3.295996 4.032917 33 H 3.236876 3.872029 7.397232 2.524681 2.072517 34 H 3.184692 2.297467 6.429565 3.339570 2.055345 35 H 4.386792 4.974481 6.910337 2.510428 5.181398 36 H 4.820704 3.960297 5.425583 3.092552 5.111947 37 H 3.909463 4.667692 7.042289 3.831218 5.900321 38 H 5.131458 4.526936 6.302805 0.971615 2.522106 39 H 6.390507 4.478958 4.486537 2.329439 3.892298 40 H 6.938944 2.573578 2.603267 5.817682 4.983139 41 H 8.298889 5.180634 2.589078 4.749570 5.408204 42 H 5.648169 2.990747 5.848352 4.863896 2.123798 43 H 2.442510 6.799897 11.062932 6.058443 6.586808 44 H 7.925278 5.990191 6.566779 4.655634 3.121579 45 H 4.421379 8.664824 12.603443 6.928593 7.922185 46 H 4.892387 7.452174 10.081987 3.978095 6.234111 47 H 6.760359 10.823915 14.448646 8.405960 9.670317 48 H 7.097903 9.901145 12.328070 6.218743 8.363221 6 7 8 9 10 6 N 0.000000 7 N 5.203948 0.000000 8 N 7.028499 2.251491 0.000000 9 N 7.589585 10.927031 13.014365 0.000000 10 C 3.206149 2.955338 4.401937 10.344141 0.000000 11 C 2.479790 4.452506 5.824841 10.010162 1.553489 12 C 3.578272 2.420356 3.594054 10.432278 1.543457 13 C 4.636124 3.281042 4.147213 11.760316 1.526419 14 C 2.980713 5.377087 6.881301 10.012108 2.539391 15 C 1.295247 4.924602 6.456274 8.845375 2.526140 16 C 5.505317 4.074045 4.245517 12.877023 2.557949 17 C 5.434133 3.598495 4.517699 12.113556 2.540576 18 C 1.375801 6.064803 7.816791 6.845028 4.389792 19 C 6.826847 4.960203 4.705555 14.159866 3.846171 20 C 6.768925 4.565593 4.953601 13.457462 3.829727 21 C 6.083339 2.197314 1.321087 12.483843 3.520767 22 C 2.309349 6.452577 7.902801 7.752271 4.739256 23 C 7.345163 5.140498 5.021268 14.397320 4.310281 24 C 2.448498 6.838572 8.750976 5.378753 5.505857 25 C 6.509546 1.320303 1.352110 12.077362 4.057656 26 C 3.734540 7.966566 9.785674 4.820136 6.773428 27 C 2.820549 6.749110 8.844186 4.820511 5.594562 28 C 4.865294 8.865967 10.773595 3.501916 7.877828 29 C 4.202002 7.785652 9.922954 3.501749 6.886143 30 C 5.056045 8.788462 10.840408 2.586257 7.930792 31 C 6.448513 9.941881 12.019431 1.159565 9.250571 32 H 3.318611 4.916899 5.905594 10.905046 2.132823 33 H 3.017993 2.715250 4.196056 9.464799 2.150606 34 H 3.977834 3.295395 3.911182 11.034072 2.194111 35 H 2.727897 5.317446 7.084590 9.207609 2.809715 36 H 4.013347 5.451994 6.765724 10.959746 2.750785 37 H 3.219175 6.383882 7.831073 10.051022 3.485418 38 H 3.790116 2.022814 4.123747 9.716741 1.926986 39 H 5.191690 3.547345 4.891002 11.394897 2.708207 40 H 7.568734 5.763568 5.187620 15.010911 4.704396 41 H 7.498573 5.172828 5.592602 13.845852 4.699421 42 H 6.386834 3.221634 2.148615 13.041028 3.915778 43 H 3.348707 7.281862 8.626951 7.722482 5.747011 44 H 7.239599 2.096557 2.144263 12.325218 4.891237 45 H 4.094905 8.304157 9.957397 5.620080 7.044882 46 H 2.438929 6.065513 8.218388 5.636988 4.838845 47 H 5.828508 9.780664 11.619480 3.483766 8.844232 48 H 4.828559 7.985250 10.187684 3.483555 7.229798 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876368 3.848211 2.482215 0.000000 16 C 3.166333 3.065128 1.390048 3.838911 4.483979 17 C 3.538414 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400707 5.861056 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712470 4.803967 2.431742 4.633041 6.126273 21 C 4.793238 2.523257 3.432145 5.994423 5.376858 22 C 3.901949 4.473676 6.137171 4.769687 2.429281 23 C 5.049913 5.066339 2.783879 5.155922 6.497111 24 C 4.919831 5.544266 6.993916 5.289856 3.574052 25 C 5.581896 3.464025 3.998324 6.491619 6.157094 26 C 6.148098 6.641927 8.275847 6.581881 4.716047 27 C 5.193691 5.855479 7.017837 5.293080 4.109098 28 C 7.334741 7.787299 9.377830 7.640349 5.960094 29 C 6.552060 7.125997 8.283770 6.557434 5.490805 30 C 7.512325 8.003210 9.385698 7.633652 6.287950 31 C 8.884026 9.332727 10.683526 8.931522 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720285 36 H 2.163796 4.222178 2.678755 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718249 3.897209 2.125164 3.560887 4.885707 40 H 5.153941 5.039862 3.415770 5.640879 6.466006 41 H 5.587626 5.716931 3.413998 5.323680 6.974749 42 H 4.944647 2.859099 3.758275 6.230449 5.516779 43 H 4.933408 5.329762 7.130531 5.814564 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334652 6.773675 8.533664 6.910521 4.843369 46 H 4.539809 5.299895 6.186271 4.506485 3.702071 47 H 8.272113 8.666235 10.353251 8.623399 6.853538 48 H 7.012046 7.590524 8.540684 6.864737 6.119591 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410762 4.182225 6.836625 4.138279 4.804075 22 C 6.631726 7.218614 1.368576 7.985685 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887985 7.715243 1.466499 9.231317 9.083537 25 C 4.525750 4.135590 7.347426 5.119584 4.766209 26 C 9.090100 9.062556 2.502870 10.451021 10.430054 27 C 8.091870 7.500307 2.474429 9.379224 8.864539 28 C 10.282362 10.051921 3.768525 11.633220 11.429333 29 C 9.407730 8.663001 3.750568 10.676530 10.014227 30 C 10.429458 9.877686 4.258802 11.740383 11.245469 31 C 11.772333 11.092317 5.685474 13.067207 12.447927 32 H 2.762487 3.830823 4.305385 3.980708 4.797047 33 H 4.117811 4.453458 3.631024 5.440120 5.704011 34 H 2.948164 4.200768 4.651186 4.234478 5.202721 35 H 4.557807 3.782427 4.045015 5.573039 4.940562 36 H 3.381299 2.936640 5.318385 4.156246 3.786662 37 H 4.560111 4.568723 4.300796 5.513612 5.517176 38 H 3.949305 2.842513 4.895521 4.994758 4.151073 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837441 3.391502 1.079592 42 H 3.353270 4.695452 7.065877 4.017498 5.210532 43 H 7.544072 8.250248 2.210291 8.889714 9.512425 44 H 5.393284 4.648550 8.085354 5.858483 5.160752 45 H 9.206289 9.448623 2.733142 10.574198 10.794261 46 H 7.338319 6.552739 2.660252 8.577044 7.901302 47 H 11.206778 11.074440 4.640916 12.568381 12.452183 48 H 9.750331 8.750764 4.615147 10.960705 10.063729 21 22 23 24 25 21 C 0.000000 22 C 6.794383 0.000000 23 C 4.761450 8.801036 0.000000 24 C 7.896393 2.531834 9.738131 0.000000 25 C 2.087147 7.657199 5.202296 8.122595 0.000000 26 C 8.912060 3.017881 11.033331 1.399100 9.211228 27 C 8.141468 3.764933 9.692182 1.398722 8.031919 28 C 9.995382 4.397610 12.129749 2.417550 10.092111 29 C 9.312461 4.943823 10.918365 2.418300 9.024025 30 C 10.181101 5.202204 12.082105 2.792497 10.010464 31 C 11.436369 6.605427 13.347021 4.219188 11.123779 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238320 3.780981 6.088320 4.662048 3.880037 34 H 2.642336 4.406322 5.187478 5.937515 4.126717 35 H 6.316095 4.846447 5.701642 4.826105 6.494158 36 H 5.972471 5.788609 4.296703 6.344174 6.424798 37 H 6.863824 4.692742 5.909592 5.329502 7.510079 38 H 3.744422 5.590430 5.040339 5.599558 3.221470 39 H 4.668073 7.182956 3.362987 7.318936 4.213315 40 H 4.589983 8.502925 2.156410 9.959655 5.817695 41 H 5.635162 9.353994 2.137022 9.740787 5.274024 42 H 1.077115 6.822369 4.895905 8.238475 3.143558 43 H 7.510348 1.076282 9.768395 2.937898 8.441042 44 H 3.128021 8.504415 5.727345 8.732605 1.077061 45 H 9.000579 2.719321 11.276722 2.156613 9.517977 46 H 7.565151 4.027251 8.792115 2.139464 7.353646 47 H 10.826360 5.055487 13.115520 3.397027 10.980813 48 H 9.686239 5.882190 11.069579 3.398077 9.185438 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798948 6.118261 8.060073 7.492661 8.367446 33 H 5.702898 5.016018 6.812685 6.247227 7.051846 34 H 6.926206 6.456153 8.163873 7.768156 8.539966 35 H 6.178229 4.575615 7.103720 5.757300 6.927360 36 H 7.653989 6.268869 8.694859 7.498374 8.630580 37 H 6.517100 5.458941 7.590478 6.699563 7.673566 38 H 6.893239 5.304846 7.759306 6.383212 7.540497 39 H 8.694848 6.926416 9.576410 7.997086 9.269951 40 H 11.122615 10.213002 12.353200 11.537604 12.547784 41 H 11.112821 9.388747 12.037314 10.458712 11.743637 42 H 9.189172 8.637566 10.351373 9.863643 10.662747 43 H 2.908293 4.307745 4.241280 5.305487 5.281415 44 H 9.824045 8.502481 10.603597 9.386917 10.406267 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370108 3.318767 0.000000 34 H 9.909954 2.561309 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970895 2.478189 4.894799 4.821657 1.768292 38 H 8.713350 4.021779 2.544922 3.482243 3.454397 39 H 10.416450 4.278495 4.487973 4.651811 3.448741 40 H 13.901047 4.516155 6.118425 4.701617 6.456068 41 H 12.881607 5.766058 6.551631 6.204167 5.486909 42 H 11.963993 4.685925 3.630334 2.540553 6.708131 43 H 6.614329 5.154683 4.596268 5.166215 5.904580 44 H 11.432328 6.842597 4.767222 5.174695 7.102939 45 H 4.570286 6.834520 5.859028 6.894141 6.664551 46 H 4.584599 5.546142 4.578307 5.999131 3.685766 47 H 2.667719 8.937569 7.673797 8.976756 8.131222 48 H 2.667347 8.015249 6.766757 8.330654 5.952941 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061701 4.609041 2.381089 0.000000 40 H 4.977735 6.181761 5.966488 4.938706 0.000000 41 H 4.436609 6.201636 4.705817 2.493313 4.286128 42 H 6.206955 6.988947 4.556937 5.337560 4.233852 43 H 6.830303 5.665767 6.565515 8.234416 9.341154 44 H 7.102120 8.264603 3.738352 4.569110 6.585322 45 H 7.989521 6.769607 7.381998 9.192513 11.158746 46 H 5.410904 4.803228 4.449668 5.924728 9.460672 47 H 9.690115 8.521460 8.767016 10.624909 13.251735 48 H 7.718290 7.075773 6.508687 7.981302 11.877470 41 42 43 44 45 41 H 0.000000 42 H 6.127841 0.000000 43 H 10.392873 7.468865 0.000000 44 H 5.468305 4.156283 9.291937 0.000000 45 H 11.550397 9.158414 2.244364 10.207905 0.000000 46 H 8.378412 8.120444 4.776495 7.796842 4.282069 47 H 13.082085 11.137524 4.688862 11.499885 2.448300 48 H 10.402207 10.322447 6.323701 9.440313 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900738 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4069728441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3671566425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2314 2228. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2373 716. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000744 -0.000003301 -0.000002055 2 9 0.000000385 -0.000003325 -0.000000909 3 9 0.000000060 -0.000000000 -0.000000540 4 8 -0.000000212 0.000001374 0.000000655 5 7 -0.000000643 -0.000001729 0.000003064 6 7 0.000000217 0.000000081 -0.000001457 7 7 -0.000000703 -0.000000250 0.000004138 8 7 -0.000001064 -0.000002224 0.000005186 9 7 -0.000000508 0.000004780 0.000000421 10 6 -0.000000076 -0.000000289 0.000000034 11 6 0.000000424 -0.000000625 -0.000001855 12 6 -0.000000227 -0.000001755 0.000001313 13 6 -0.000000087 -0.000000268 -0.000000121 14 6 0.000000601 0.000001022 -0.000003108 15 6 0.000000400 -0.000000996 -0.000001706 16 6 0.000000296 -0.000001720 -0.000000626 17 6 -0.000000023 0.000001402 0.000000296 18 6 0.000000331 -0.000000691 -0.000001259 19 6 0.000000387 -0.000001708 -0.000000605 20 6 -0.000000090 0.000001526 -0.000000033 21 6 -0.000000410 -0.000002942 0.000003525 22 6 0.000000496 -0.000002435 -0.000001584 23 6 0.000000051 -0.000000078 -0.000000357 24 6 0.000000226 0.000000505 -0.000001001 25 6 -0.000001159 -0.000000490 0.000005075 26 6 0.000000236 -0.000000180 -0.000000973 27 6 -0.000000027 0.000002321 -0.000000644 28 6 0.000000085 0.000000903 -0.000000538 29 6 -0.000000289 0.000003420 -0.000000311 30 6 -0.000000269 0.000002705 -0.000000257 31 6 0.000000064 0.000004004 -0.000000082 32 1 0.000000658 -0.000001803 -0.000002400 33 1 -0.000000252 -0.000001635 0.000001653 34 1 0.000000069 -0.000003140 0.000000743 35 1 0.000000410 0.000002189 -0.000002582 36 1 0.000000618 0.000001338 -0.000003176 37 1 0.000000909 0.000000726 -0.000004421 38 1 -0.000000492 0.000001428 0.000001892 39 1 -0.000000298 0.000002608 0.000000465 40 1 0.000000398 -0.000002929 -0.000001024 41 1 -0.000000255 0.000002771 0.000000209 42 1 -0.000000362 -0.000004155 0.000003017 43 1 0.000000584 -0.000003404 -0.000001704 44 1 -0.000001384 0.000000460 0.000006196 45 1 0.000000401 -0.000001572 -0.000001357 46 1 -0.000000057 0.000002842 -0.000000546 47 1 0.000000157 0.000000396 -0.000000714 48 1 -0.000000319 0.000004843 0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006196 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000057 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 4.09D-12 DEPred=-6.95D-12 R=-5.89D-01 Trust test=-5.89D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-7.04585175D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24884 0.75116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 0.00000 3.29431 R2 3.23203 -0.00000 -0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 0.00000 -0.00000 2.55488 R4 2.53266 0.00000 -0.00000 0.00000 -0.00000 2.53266 R5 2.65775 0.00000 -0.00000 0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 -0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 -0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 -0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 -0.00000 0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R38 2.03545 -0.00000 -0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 0.00000 2.64320 R42 2.03535 0.00000 -0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 -0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 -0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 -0.00000 -0.00000 0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 -0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 0.00000 2.07563 A47 2.20751 0.00000 -0.00000 0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 0.00000 -0.00000 0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 0.00000 -0.00000 0.00000 -0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 -0.00000 -0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 -0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 -0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 -0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 -0.00000 3.13147 D13 1.97097 -0.00000 -0.00001 0.00000 -0.00000 1.97096 D14 -2.23646 -0.00000 -0.00001 0.00000 -0.00000 -2.23646 D15 -0.16931 -0.00000 -0.00001 0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 -0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 -0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00001 -0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 0.00000 -0.00000 -0.00462 D21 3.13134 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 -0.00000 0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 -0.00000 0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04000 D49 0.10128 -0.00000 -0.00000 0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 -0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 -0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 -0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 -0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 -0.00001 0.00000 -0.00001 1.84483 D64 -1.29073 -0.00000 -0.00001 0.00000 -0.00001 -1.29074 D65 -2.27491 -0.00000 -0.00001 0.00000 -0.00001 -2.27492 D66 0.87271 -0.00000 -0.00001 0.00000 -0.00001 0.87270 D67 -0.18637 -0.00000 -0.00001 0.00000 -0.00001 -0.18638 D68 2.96125 -0.00000 -0.00001 0.00000 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00755 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 0.00000 -0.00000 3.13577 D78 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13991 D88 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.06999 -0.00000 -0.00002 -0.00000 -0.00003 -3.07002 D90 0.07130 -0.00000 -0.00002 -0.00000 -0.00003 0.07128 D91 0.07360 -0.00000 -0.00003 -0.00000 -0.00003 0.07357 D92 -3.06829 -0.00000 -0.00003 -0.00000 -0.00003 -3.06832 D93 -3.14132 0.00000 0.00000 -0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 -0.00000 -0.00000 0.00740 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13457 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 -0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.290832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564432 2.599782 2 9 0 -3.557544 -0.955192 1.729970 3 9 0 -6.923253 -0.957185 -1.512644 4 8 0 -0.782795 0.323011 -1.210286 5 7 0 -2.190474 1.985944 0.815534 6 7 0 1.565188 -1.041342 0.233711 7 7 0 -1.982638 2.729248 -0.292327 8 7 0 -3.806293 3.454638 0.810987 9 7 0 8.666999 0.761046 -1.745556 10 6 0 -1.503977 -0.181571 -0.113330 11 6 0 -0.863019 -1.542982 0.272755 12 6 0 -1.380917 0.814007 1.059674 13 6 0 -2.968597 -0.394085 -0.487067 14 6 0 -0.774503 -2.470718 -0.935632 15 6 0 0.493436 -1.360964 0.887050 16 6 0 -3.929607 -0.773103 0.443008 17 6 0 -3.407207 -0.213348 -1.795956 18 6 0 2.658349 -0.932582 1.061962 19 6 0 -5.260547 -0.969036 0.133874 20 6 0 -4.733949 -0.399454 -2.159453 21 6 0 -3.286275 2.421629 1.449537 22 6 0 2.399023 -1.179761 2.382815 23 6 0 -5.637143 -0.774505 -1.182858 24 6 0 3.955751 -0.572924 0.480572 25 6 0 -2.976681 3.597026 -0.247159 26 6 0 5.120966 -0.528736 1.253748 27 6 0 4.036975 -0.265423 -0.881511 28 6 0 6.333026 -0.185319 0.687627 29 6 0 5.244338 0.078616 -1.459328 30 6 0 6.401071 0.120849 -0.675771 31 6 0 7.651084 0.474200 -1.265736 32 1 0 -1.516353 -1.984670 1.025801 33 1 0 -0.338587 1.115786 1.145176 34 1 0 -1.705200 0.377044 1.998916 35 1 0 -0.101484 -2.047691 -1.677015 36 1 0 -1.756170 -2.607090 -1.386151 37 1 0 -0.393834 -3.444391 -0.632688 38 1 0 -1.026780 1.259135 -1.300732 39 1 0 -2.679452 0.074515 -2.539658 40 1 0 -5.971760 -1.258710 0.891674 41 1 0 -5.066919 -0.258373 -3.176678 42 1 0 -3.653712 1.967991 2.354731 43 1 0 3.073734 -1.158485 3.221084 44 1 0 -3.098685 4.356354 -1.001211 45 1 0 5.086046 -0.768886 2.306774 46 1 0 3.137220 -0.299676 -1.477144 47 1 0 7.227848 -0.154847 1.291978 48 1 0 5.298188 0.315258 -2.512073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433322 0.000000 3 F 8.724054 4.673601 0.000000 4 O 4.518677 4.240064 6.279773 0.000000 5 N 4.941230 3.369770 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666630 3.075648 4.858804 7 N 5.852292 4.488331 6.283999 2.841170 1.350205 8 N 7.008614 4.511430 5.880381 4.799393 2.183564 9 N 9.328493 12.824359 15.686380 9.475072 11.222490 10 C 3.786670 2.865899 5.650505 1.406421 2.456051 11 C 2.829619 3.119204 6.344859 2.384907 3.809208 12 C 3.543402 2.883932 6.361716 2.398239 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822549 14 C 3.954060 4.140962 6.358526 2.807210 4.993334 15 C 1.743272 4.157596 7.805693 2.977139 4.290720 16 C 5.210164 1.351983 3.580555 3.719849 3.282636 17 C 6.197012 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251725 9.921507 4.310580 5.664769 19 C 6.520915 2.334081 2.340032 4.850404 4.315311 20 C 7.351537 4.101266 2.349995 4.127286 4.583659 21 C 5.785906 3.399287 5.780875 4.212632 1.338865 22 C 1.710317 5.996442 10.105888 5.029181 5.791506 23 C 7.462300 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626055 11.066765 5.110334 6.666039 25 C 6.972041 4.996912 6.157736 4.057083 2.083992 26 C 4.692397 8.702022 12.365262 6.453784 7.744211 27 C 4.963131 8.060542 11.000158 4.866676 6.835916 28 C 6.063433 9.975097 13.459789 7.382099 8.796636 29 C 6.277311 9.418784 12.211716 6.037225 8.005581 30 C 6.748423 10.301429 13.394033 7.206560 8.917243 31 C 8.171207 11.689771 14.646540 8.435416 10.172184 32 H 2.788453 2.392098 6.060857 3.295995 4.032917 33 H 3.236868 3.872030 7.397232 2.524681 2.072516 34 H 3.184687 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974479 6.910336 2.510428 5.181398 36 H 4.820706 3.960294 5.425581 3.092553 5.111946 37 H 3.909469 4.667689 7.042288 3.831218 5.900321 38 H 5.131452 4.526937 6.302806 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892296 40 H 6.938943 2.573578 2.603267 5.817683 4.983141 41 H 8.298888 5.180634 2.589078 4.749571 5.408201 42 H 5.648165 2.990748 5.848345 4.863895 2.123798 43 H 2.442509 6.799897 11.062932 6.058440 6.586805 44 H 7.925271 5.990194 6.566779 4.655633 3.121579 45 H 4.421378 8.664817 12.603439 6.928581 7.922161 46 H 4.892389 7.452190 10.081998 3.978124 6.234160 47 H 6.760358 10.823912 14.448644 8.405955 9.670304 48 H 7.097905 9.901159 12.328082 6.218767 8.363266 6 7 8 9 10 6 N 0.000000 7 N 5.203953 0.000000 8 N 7.028505 2.251491 0.000000 9 N 7.589586 10.927051 13.014390 0.000000 10 C 3.206153 2.955339 4.401936 10.344150 0.000000 11 C 2.479790 4.452507 5.824840 10.010164 1.553489 12 C 3.578278 2.420356 3.594054 10.432293 1.543457 13 C 4.636127 3.281044 4.147210 11.760324 1.526419 14 C 2.980710 5.377088 6.881298 10.012104 2.539391 15 C 1.295247 4.924602 6.456274 8.845376 2.526141 16 C 5.505318 4.074048 4.245516 12.877030 2.557949 17 C 5.434136 3.598495 4.517692 12.113564 2.540576 18 C 1.375802 6.064805 7.816795 6.845028 4.389793 19 C 6.826848 4.960206 4.705553 14.159872 3.846171 20 C 6.768927 4.565594 4.953593 13.457469 3.829727 21 C 6.083345 2.197314 1.321087 12.483865 3.520766 22 C 2.309349 6.452572 7.902799 7.752271 4.739254 23 C 7.345165 5.140500 5.021263 14.397327 4.310281 24 C 2.448498 6.838579 8.750985 5.378753 5.505860 25 C 6.509552 1.320303 1.352110 12.077386 4.057655 26 C 3.734541 7.966555 9.785666 4.820136 6.773425 27 C 2.820550 6.749143 8.844222 4.820511 5.594576 28 C 4.865295 8.865962 10.773592 3.501916 7.877827 29 C 4.202003 7.785687 9.922992 3.501749 6.886157 30 C 5.056046 8.788478 10.840427 2.586257 7.930799 31 C 6.448514 9.941899 12.019454 1.159565 9.250579 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018001 2.715249 4.196057 9.464816 2.150606 34 H 3.977840 3.295395 3.911182 11.034085 2.194111 35 H 2.727894 5.317447 7.084588 9.207606 2.809715 36 H 4.013345 5.451994 6.765720 10.959743 2.750785 37 H 3.219171 6.383882 7.831070 10.051014 3.485418 38 H 3.790119 2.022814 4.123746 9.716754 1.926986 39 H 5.191693 3.547344 4.890994 11.394905 2.708207 40 H 7.568735 5.763572 5.187620 15.010917 4.704396 41 H 7.498575 5.172828 5.592593 13.845859 4.699421 42 H 6.386840 3.221634 2.148615 13.041050 3.915777 43 H 3.348707 7.281856 8.626948 7.722482 5.747009 44 H 7.239604 2.096557 2.144263 12.325243 4.891237 45 H 4.094907 8.304129 9.957370 5.620079 7.044873 46 H 2.438929 6.065568 8.218442 5.636988 4.838868 47 H 5.828509 9.780648 11.619466 3.483766 8.844228 48 H 4.828559 7.985301 10.187738 3.483556 7.229817 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500154 2.876369 3.848211 2.482215 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538415 3.649100 1.392205 3.573094 4.871402 18 C 3.659982 4.400710 5.861057 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432142 5.994421 5.376859 22 C 3.901949 4.473674 6.137170 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544273 6.993919 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148099 6.641921 8.275844 6.581887 4.716048 27 C 5.193692 5.855504 7.017848 5.293069 4.109098 28 C 7.334742 7.787297 9.377830 7.640353 5.960095 29 C 6.552061 7.126021 8.283782 6.557424 5.490806 30 C 7.512326 8.003223 9.385704 7.633649 6.287951 31 C 8.884027 9.332741 10.683533 8.931519 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893254 4.193747 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720285 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718251 3.897208 2.125164 3.560890 4.885708 40 H 5.153940 5.039862 3.415770 5.640876 6.466006 41 H 5.587627 5.716930 3.413998 5.323682 6.974750 42 H 4.944646 2.859099 3.758271 6.230447 5.516781 43 H 4.933408 5.329760 7.130530 5.814566 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334654 6.773656 8.533657 6.910533 4.843370 46 H 4.539809 5.299934 6.186289 4.506465 3.702072 47 H 8.272114 8.666227 10.353248 8.623406 6.853539 48 H 7.012047 7.590559 8.540700 6.864722 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182219 6.836629 4.138276 4.804069 22 C 6.631725 7.218614 1.368576 7.985684 8.492371 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887987 7.715246 1.466499 9.231319 9.083540 25 C 4.525751 4.135587 7.347429 5.119585 4.766205 26 C 9.090098 9.062555 2.502870 10.451019 10.430053 27 C 8.091880 7.500318 2.474429 9.379233 8.864548 28 C 10.282362 10.051921 3.768525 11.633220 11.429333 29 C 9.407740 8.663013 3.750569 10.676539 10.014237 30 C 10.429464 9.877692 4.258802 11.740388 11.245474 31 C 11.772339 11.092324 5.685474 13.067213 12.447933 32 H 2.762487 3.830825 4.305384 3.980708 4.797048 33 H 4.117811 4.453458 3.631028 5.440120 5.704010 34 H 2.948164 4.200767 4.651190 4.234478 5.202720 35 H 4.557806 3.782428 4.045014 5.573037 4.940562 36 H 3.381296 2.936641 5.318384 4.156243 3.786663 37 H 4.560108 4.568724 4.300795 5.513610 5.517177 38 H 3.949306 2.842513 4.895521 4.994759 4.151074 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353267 4.695446 7.065882 4.017493 5.210524 43 H 7.544071 8.250247 2.210291 8.889713 9.512425 44 H 5.393286 4.648547 8.085356 5.858485 5.160749 45 H 9.206282 9.448617 2.733142 10.574192 10.794256 46 H 7.338335 6.552756 2.660253 8.577057 7.901316 47 H 11.206775 11.074437 4.640916 12.568378 12.452180 48 H 9.750345 8.750780 4.615147 10.960718 10.063743 21 22 23 24 25 21 C 0.000000 22 C 6.794382 0.000000 23 C 4.761445 8.801035 0.000000 24 C 7.896402 2.531834 9.738134 0.000000 25 C 2.087146 7.657196 5.202295 8.122603 0.000000 26 C 8.912053 3.017880 11.033330 1.399100 9.211217 27 C 8.141500 3.764934 9.692190 1.398722 8.031954 28 C 9.995381 4.397609 12.129749 2.417550 10.092106 29 C 9.312495 4.943824 10.918374 2.418300 9.024063 30 C 10.181119 5.202204 12.082110 2.792497 10.010482 31 C 11.436389 6.605427 13.347027 4.219188 11.123800 32 H 4.767352 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780978 6.088320 4.662057 3.880037 34 H 2.642336 4.406321 5.187478 5.937522 4.126717 35 H 6.316093 4.846448 5.701641 4.826103 6.494157 36 H 5.972467 5.788610 4.296702 6.344172 6.424796 37 H 6.863822 4.692745 5.909591 5.329499 7.510078 38 H 3.744420 5.590425 5.040340 5.599562 3.221469 39 H 4.668067 7.182955 3.362987 7.318939 4.213309 40 H 4.589982 8.502925 2.156410 9.959657 5.817697 41 H 5.635154 9.353994 2.137023 9.740789 5.274019 42 H 1.077115 6.822369 4.895898 8.238485 3.143558 43 H 7.510347 1.076282 9.768395 2.937898 8.441038 44 H 3.128021 8.504410 5.727345 8.732613 1.077061 45 H 9.000555 2.719319 11.276717 2.156614 9.517948 46 H 7.565199 4.027253 8.792128 2.139464 7.353702 47 H 10.826349 5.055485 13.115517 3.397027 10.980797 48 H 9.686287 5.882191 11.069592 3.398077 9.185494 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118260 8.060074 7.492661 8.367446 33 H 5.702891 5.016049 6.812683 6.247257 7.051860 34 H 6.926201 6.456176 8.163873 7.768178 8.539977 35 H 6.178235 4.575604 7.103724 5.757290 6.927357 36 H 7.653994 6.268859 8.694862 7.498365 8.630577 37 H 6.517108 5.458921 7.590483 6.699545 7.673560 38 H 6.893231 5.304870 7.759302 6.383236 7.540507 39 H 8.694846 6.926428 9.576411 7.997098 9.269957 40 H 11.122613 10.213010 12.353200 11.537612 12.547788 41 H 11.112820 9.388755 12.037314 10.458722 11.743642 42 H 9.189167 8.637597 10.351373 9.863675 10.662764 43 H 2.908291 4.307746 4.241278 5.305488 5.281415 44 H 9.824032 8.502518 10.603591 9.386957 10.406286 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370124 3.318766 0.000000 34 H 9.909967 2.561309 1.772637 0.000000 35 H 8.162806 3.051400 4.246006 4.686546 0.000000 36 H 9.899762 2.502486 4.719848 4.512908 1.770738 37 H 8.970887 2.478189 4.894800 4.821658 1.768292 38 H 8.713362 4.021779 2.544921 3.482242 3.454397 39 H 10.416458 4.278497 4.487972 4.651810 3.448743 40 H 13.901053 4.516154 6.118425 4.701617 6.456065 41 H 12.881613 5.766060 6.551630 6.204166 5.486910 42 H 11.964013 4.685923 3.630335 2.540554 6.708129 43 H 6.614329 5.154683 4.596264 5.166213 5.904581 44 H 11.432350 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834522 5.859005 6.894125 6.664562 46 H 4.584599 5.546141 4.578354 5.999164 3.685744 47 H 2.667720 8.937570 7.673787 8.976749 8.131230 48 H 2.667347 8.015248 6.766798 8.330683 5.952925 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061704 4.609043 2.381088 0.000000 40 H 4.977732 6.181758 5.966490 4.938706 0.000000 41 H 4.436611 6.201638 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337553 4.233849 43 H 6.830304 5.665770 6.565510 8.234415 9.341154 44 H 7.102118 8.264602 3.738351 4.569105 6.585326 45 H 7.989531 6.769627 7.381979 9.192507 11.158741 46 H 5.410887 4.803194 4.449709 5.924747 9.460684 47 H 9.690122 8.521472 8.767005 10.624906 13.251732 48 H 7.718276 7.075745 6.508723 7.981319 11.877482 41 42 43 44 45 41 H 0.000000 42 H 6.127833 0.000000 43 H 10.392872 7.468865 0.000000 44 H 5.468300 4.156283 9.291931 0.000000 45 H 11.550392 9.158393 2.244360 10.207873 0.000000 46 H 8.378425 8.120489 4.776498 7.796900 4.282069 47 H 13.082083 11.137515 4.688860 11.499867 2.448300 48 H 10.402220 10.322491 6.323702 9.440373 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900743 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4066976024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3668813997 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 33. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2309 1747. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000632 -0.000003255 -0.000002012 2 9 0.000000415 -0.000003346 -0.000000779 3 9 0.000000143 0.000000013 -0.000000514 4 8 -0.000000228 0.000001374 0.000000633 5 7 -0.000000435 -0.000001754 0.000002899 6 7 0.000000319 0.000000137 -0.000001358 7 7 -0.000000894 -0.000000133 0.000003927 8 7 -0.000000951 -0.000002144 0.000005037 9 7 -0.000000398 0.000004826 0.000000369 10 6 0.000000050 -0.000000284 0.000000021 11 6 0.000000460 -0.000000631 -0.000001856 12 6 -0.000000151 -0.000001856 0.000001356 13 6 0.000000097 -0.000000198 -0.000000141 14 6 0.000000604 0.000001027 -0.000003095 15 6 0.000000427 -0.000001045 -0.000001737 16 6 0.000000193 -0.000001741 -0.000000522 17 6 -0.000000182 0.000001403 0.000000085 18 6 0.000000359 -0.000000644 -0.000001383 19 6 0.000000212 -0.000001706 -0.000000729 20 6 -0.000000113 0.000001494 0.000000060 21 6 -0.000000682 -0.000002841 0.000003690 22 6 0.000000552 -0.000002478 -0.000001684 23 6 0.000000104 -0.000000052 -0.000000422 24 6 0.000000180 0.000000493 -0.000000962 25 6 -0.000001057 -0.000000598 0.000005217 26 6 0.000000191 -0.000000199 -0.000001063 27 6 -0.000000049 0.000002320 -0.000000528 28 6 0.000000080 0.000000897 -0.000000641 29 6 -0.000000211 0.000003458 -0.000000265 30 6 -0.000000127 0.000002741 -0.000000256 31 6 -0.000000246 0.000003901 0.000000060 32 1 0.000000623 -0.000001816 -0.000002368 33 1 -0.000000244 -0.000001627 0.000001648 34 1 0.000000036 -0.000003168 0.000000798 35 1 0.000000410 0.000002198 -0.000002583 36 1 0.000000595 0.000001333 -0.000003187 37 1 0.000000910 0.000000724 -0.000004420 38 1 -0.000000512 0.000001438 0.000001905 39 1 -0.000000270 0.000002601 0.000000477 40 1 0.000000422 -0.000002919 -0.000001007 41 1 -0.000000230 0.000002760 0.000000252 42 1 -0.000000393 -0.000004219 0.000003105 43 1 0.000000594 -0.000003414 -0.000001685 44 1 -0.000001381 0.000000427 0.000006222 45 1 0.000000407 -0.000001613 -0.000001355 46 1 -0.000000064 0.000002877 -0.000000551 47 1 0.000000142 0.000000358 -0.000000728 48 1 -0.000000335 0.000004883 0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006222 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000016 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -2.41D-11 DEPred=-2.29D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-2.51962099D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10056 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13052 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 -0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13134 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 -0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 -0.00000 -0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84483 0.00000 0.00000 0.00000 0.00000 1.84483 D64 -1.29074 0.00000 0.00000 0.00000 0.00000 -1.29073 D65 -2.27492 0.00000 0.00000 0.00000 0.00000 -2.27492 D66 0.87270 0.00000 0.00000 0.00000 0.00000 0.87271 D67 -0.18638 0.00000 0.00000 0.00000 0.00000 -0.18638 D68 2.96124 0.00000 0.00000 0.00000 0.00000 2.96125 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00755 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13577 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13991 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 -0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07002 0.00000 0.00000 0.00002 0.00002 -3.07000 D90 0.07128 0.00000 0.00000 0.00002 0.00002 0.07129 D91 0.07357 0.00000 0.00000 0.00002 0.00002 0.07358 D92 -3.06832 0.00000 0.00000 0.00002 0.00002 -3.06831 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13457 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00412 0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.161456D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746710 -1.564435 2.599784 2 9 0 -3.557544 -0.955185 1.729972 3 9 0 -6.923253 -0.957184 -1.512641 4 8 0 -0.782794 0.323006 -1.210288 5 7 0 -2.190471 1.985944 0.815528 6 7 0 1.565187 -1.041343 0.233713 7 7 0 -1.982634 2.729245 -0.292335 8 7 0 -3.806286 3.454642 0.810980 9 7 0 8.666994 0.761058 -1.745555 10 6 0 -1.503976 -0.181574 -0.113330 11 6 0 -0.863020 -1.542985 0.272758 12 6 0 -1.380915 0.814008 1.059671 13 6 0 -2.968597 -0.394087 -0.487066 14 6 0 -0.774505 -2.470723 -0.935627 15 6 0 0.493435 -1.360966 0.887053 16 6 0 -3.929607 -0.773100 0.443010 17 6 0 -3.407206 -0.213354 -1.795956 18 6 0 2.658348 -0.932584 1.061964 19 6 0 -5.260548 -0.969032 0.133876 20 6 0 -4.733948 -0.399459 -2.159452 21 6 0 -3.286269 2.421634 1.449531 22 6 0 2.399023 -1.179764 2.382817 23 6 0 -5.637143 -0.774505 -1.182857 24 6 0 3.955749 -0.572924 0.480574 25 6 0 -2.976676 3.597025 -0.247167 26 6 0 5.120968 -0.528754 1.253745 27 6 0 4.036969 -0.265403 -0.881505 28 6 0 6.333028 -0.185334 0.687624 29 6 0 5.244331 0.078640 -1.459322 30 6 0 6.401067 0.120855 -0.675769 31 6 0 7.651080 0.474210 -1.265735 32 1 0 -1.516355 -1.984669 1.025805 33 1 0 -0.338584 1.115785 1.145172 34 1 0 -1.705198 0.377047 1.998914 35 1 0 -0.101486 -2.047698 -1.677011 36 1 0 -1.756172 -2.607095 -1.386146 37 1 0 -0.393837 -3.444395 -0.632681 38 1 0 -1.026779 1.259129 -1.300736 39 1 0 -2.679451 0.074506 -2.539659 40 1 0 -5.971760 -1.258702 0.891677 41 1 0 -5.066918 -0.258381 -3.176678 42 1 0 -3.653707 1.967998 2.354728 43 1 0 3.073734 -1.158488 3.221086 44 1 0 -3.098680 4.356352 -1.001222 45 1 0 5.086052 -0.768922 2.306767 46 1 0 3.137211 -0.299643 -1.477134 47 1 0 7.227853 -0.154876 1.291971 48 1 0 5.298177 0.315298 -2.512064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433323 0.000000 3 F 8.724055 4.673601 0.000000 4 O 4.518679 4.240064 6.279773 0.000000 5 N 4.941234 3.369769 6.040001 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075646 4.858800 7 N 5.852296 4.488329 6.283998 2.841169 1.350205 8 N 7.008618 4.511429 5.880384 4.799393 2.183564 9 N 9.328493 12.824356 15.686376 9.475066 11.222478 10 C 3.786671 2.865900 5.650505 1.406421 2.456051 11 C 2.829619 3.119205 6.344859 2.384907 3.809208 12 C 3.543405 2.883931 6.361716 2.398239 1.445137 13 C 4.970097 2.361557 4.124099 2.411432 2.822549 14 C 3.954059 4.140964 6.358526 2.807210 4.993334 15 C 1.743271 4.157596 7.805693 2.977140 4.290720 16 C 5.210165 1.351983 3.580555 3.719849 3.282635 17 C 6.197013 3.606257 3.605016 2.741939 3.624529 18 C 2.533473 6.251724 9.921506 4.310579 5.664767 19 C 6.520916 2.334081 2.340032 4.850404 4.315311 20 C 7.351538 4.101266 2.349995 4.127286 4.583660 21 C 5.785909 3.399286 5.780876 4.212632 1.338865 22 C 1.710317 5.996443 10.105888 5.029183 5.791507 23 C 7.462301 3.583567 1.340227 4.976946 4.846976 24 C 3.971408 7.626053 11.066764 5.110332 6.666035 25 C 6.972045 4.996910 6.157737 4.057083 2.083992 26 C 4.692397 8.702023 12.365263 6.453786 7.744216 27 C 4.963130 8.060536 11.000153 4.866666 6.835897 28 C 6.063433 9.975097 13.459789 7.382100 8.796637 29 C 6.277311 9.418778 12.211711 6.037215 8.005562 30 C 6.748423 10.301426 13.394030 7.206555 8.917233 31 C 8.171207 11.689768 14.646537 8.435411 10.172173 32 H 2.788452 2.392099 6.060857 3.295996 4.032917 33 H 3.236872 3.872030 7.397232 2.524681 2.072517 34 H 3.184690 2.297468 6.429564 3.339570 2.055345 35 H 4.386793 4.974480 6.910337 2.510428 5.181398 36 H 4.820705 3.960296 5.425582 3.092553 5.111947 37 H 3.909466 4.667691 7.042289 3.831218 5.900321 38 H 5.131455 4.526936 6.302806 0.971615 2.522105 39 H 6.390507 4.478958 4.486537 2.329439 3.892297 40 H 6.938944 2.573578 2.603267 5.817683 4.983140 41 H 8.298889 5.180634 2.589078 4.749571 5.408202 42 H 5.648168 2.990747 5.848348 4.863895 2.123798 43 H 2.442510 6.799897 11.062932 6.058441 6.586807 44 H 7.925275 5.990192 6.566779 4.655633 3.121579 45 H 4.421379 8.664821 12.603441 6.928588 7.922175 46 H 4.892387 7.452181 10.081992 3.978107 6.234131 47 H 6.760358 10.823914 14.448645 8.405958 9.670311 48 H 7.097904 9.901151 12.328075 6.218753 8.363239 6 7 8 9 10 6 N 0.000000 7 N 5.203950 0.000000 8 N 7.028502 2.251491 0.000000 9 N 7.589585 10.927039 13.014375 0.000000 10 C 3.206151 2.955338 4.401936 10.344145 0.000000 11 C 2.479790 4.452506 5.824840 10.010163 1.553489 12 C 3.578274 2.420356 3.594054 10.432285 1.543457 13 C 4.636125 3.281043 4.147211 11.760320 1.526419 14 C 2.980712 5.377087 6.881299 10.012107 2.539390 15 C 1.295247 4.924602 6.456274 8.845375 2.526140 16 C 5.505317 4.074047 4.245517 12.877026 2.557949 17 C 5.434134 3.598496 4.517696 12.113559 2.540576 18 C 1.375802 6.064804 7.816792 6.845028 4.389792 19 C 6.826848 4.960205 4.705554 14.159869 3.846171 20 C 6.768926 4.565594 4.953597 13.457465 3.829727 21 C 6.083342 2.197314 1.321087 12.483853 3.520766 22 C 2.309349 6.452574 7.902800 7.752271 4.739255 23 C 7.345164 5.140499 5.021265 14.397323 4.310281 24 C 2.448498 6.838575 8.750980 5.378753 5.505858 25 C 6.509548 1.320303 1.352110 12.077372 4.057655 26 C 3.734540 7.966561 9.785671 4.820136 6.773427 27 C 2.820550 6.749123 8.844201 4.820511 5.594568 28 C 4.865295 8.865964 10.773594 3.501916 7.877828 29 C 4.202003 7.785666 9.922970 3.501749 6.886149 30 C 5.056046 8.788468 10.840416 2.586257 7.930795 31 C 6.448514 9.941888 12.019441 1.159565 9.250575 32 H 3.318611 4.916899 5.905594 10.905047 2.132823 33 H 3.017997 2.715250 4.196056 9.464807 2.150606 34 H 3.977837 3.295395 3.911182 11.034078 2.194111 35 H 2.727896 5.317447 7.084588 9.207608 2.809715 36 H 4.013346 5.451994 6.765721 10.959745 2.750785 37 H 3.219173 6.383882 7.831071 10.051019 3.485418 38 H 3.790117 2.022813 4.123746 9.716746 1.926986 39 H 5.191691 3.547345 4.890997 11.394900 2.708207 40 H 7.568734 5.763570 5.187620 15.010914 4.704396 41 H 7.498574 5.172828 5.592597 13.845855 4.699421 42 H 6.386837 3.221634 2.148615 13.041038 3.915777 43 H 3.348707 7.281859 8.626950 7.722482 5.747010 44 H 7.239601 2.096557 2.144263 12.325227 4.891237 45 H 4.094906 8.304145 9.957386 5.620080 7.044878 46 H 2.438929 6.065535 8.218410 5.636988 4.838854 47 H 5.828509 9.780657 11.619474 3.483766 8.844231 48 H 4.828559 7.985271 10.187706 3.483556 7.229806 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876369 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838910 4.483979 17 C 3.538415 3.649101 1.392205 3.573093 4.871402 18 C 3.659982 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803967 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432143 5.994422 5.376859 22 C 3.901949 4.473675 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544269 6.993917 5.289855 3.574053 25 C 5.581896 3.464025 3.998323 6.491618 6.157094 26 C 6.148099 6.641924 8.275846 6.581884 4.716047 27 C 5.193692 5.855490 7.017841 5.293075 4.109098 28 C 7.334742 7.787298 9.377830 7.640351 5.960094 29 C 6.552061 7.126007 8.283775 6.557430 5.490806 30 C 7.512325 8.003216 9.385701 7.633651 6.287950 31 C 8.884026 9.332733 10.683529 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015115 35 H 2.153199 4.161217 3.517204 1.086993 2.720285 36 H 2.163796 4.222178 2.678755 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560889 4.885708 40 H 5.153941 5.039862 3.415770 5.640878 6.466006 41 H 5.587627 5.716930 3.413998 5.323681 6.974750 42 H 4.944646 2.859099 3.758273 6.230448 5.516780 43 H 4.933408 5.329761 7.130531 5.814565 3.485205 44 H 6.436099 4.443670 4.779952 7.212145 7.011177 45 H 6.334653 6.773667 8.533661 6.910526 4.843370 46 H 4.539809 5.299911 6.186278 4.506477 3.702072 47 H 8.272114 8.666232 10.353249 8.623402 6.853538 48 H 7.012047 7.590539 8.540691 6.864731 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410761 4.182221 6.836627 4.138277 4.804072 22 C 6.631725 7.218614 1.368576 7.985685 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715244 1.466499 9.231318 9.083538 25 C 4.525750 4.135588 7.347427 5.119584 4.766207 26 C 9.090099 9.062556 2.502870 10.451020 10.430053 27 C 8.091874 7.500312 2.474429 9.379228 8.864543 28 C 10.282362 10.051921 3.768525 11.633220 11.429333 29 C 9.407734 8.663006 3.750569 10.676534 10.014231 30 C 10.429461 9.877689 4.258802 11.740385 11.245471 31 C 11.772336 11.092320 5.685474 13.067210 12.447930 32 H 2.762487 3.830824 4.305385 3.980708 4.797047 33 H 4.117811 4.453458 3.631026 5.440120 5.704011 34 H 2.948164 4.200767 4.651188 4.234478 5.202721 35 H 4.557807 3.782427 4.045015 5.573038 4.940562 36 H 3.381297 2.936640 5.318385 4.156245 3.786663 37 H 4.560109 4.568724 4.300796 5.513611 5.517177 38 H 3.949306 2.842513 4.895521 4.994759 4.151074 39 H 3.343298 1.079623 6.517516 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353268 4.695449 7.065879 4.017495 5.210528 43 H 7.544072 8.250247 2.210291 8.889714 9.512425 44 H 5.393285 4.648548 8.085354 5.858484 5.160750 45 H 9.206286 9.448620 2.733142 10.574196 10.794259 46 H 7.338326 6.552746 2.660253 8.577050 7.901308 47 H 11.206776 11.074438 4.640916 12.568380 12.452182 48 H 9.750337 8.750770 4.615147 10.960711 10.063735 21 22 23 24 25 21 C 0.000000 22 C 6.794383 0.000000 23 C 4.761447 8.801036 0.000000 24 C 7.896397 2.531834 9.738132 0.000000 25 C 2.087146 7.657197 5.202295 8.122598 0.000000 26 C 8.912057 3.017881 11.033331 1.399100 9.211223 27 C 8.141481 3.764933 9.692185 1.398722 8.031933 28 C 9.995382 4.397609 12.129749 2.417550 10.092108 29 C 9.312475 4.943824 10.918368 2.418300 9.024041 30 C 10.181109 5.202204 12.082107 2.792497 10.010471 31 C 11.436378 6.605427 13.347023 4.219188 11.123787 32 H 4.767352 4.221319 4.829449 5.677519 5.908325 33 H 3.238321 3.780979 6.088320 4.662052 3.880037 34 H 2.642336 4.406322 5.187478 5.937519 4.126717 35 H 6.316094 4.846447 5.701641 4.826104 6.494157 36 H 5.972469 5.788609 4.296703 6.344173 6.424797 37 H 6.863823 4.692744 5.909591 5.329501 7.510079 38 H 3.744421 5.590428 5.040340 5.599559 3.221469 39 H 4.668070 7.182956 3.362987 7.318937 4.213312 40 H 4.589982 8.502925 2.156410 9.959656 5.817696 41 H 5.635158 9.353994 2.137022 9.740788 5.274021 42 H 1.077115 6.822370 4.895901 8.238480 3.143558 43 H 7.510348 1.076282 9.768395 2.937898 8.441040 44 H 3.128021 8.504412 5.727345 8.732608 1.077061 45 H 9.000570 2.719320 11.276720 2.156613 9.517965 46 H 7.565171 4.027252 8.792120 2.139464 7.353669 47 H 10.826356 5.055486 13.115519 3.397027 10.980806 48 H 9.686259 5.882191 11.069584 3.398077 9.185460 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060073 7.492661 8.367446 33 H 5.702895 5.016031 6.812684 6.247239 7.051852 34 H 6.926204 6.456163 8.163873 7.768166 8.539971 35 H 6.178232 4.575611 7.103722 5.757296 6.927359 36 H 7.653991 6.268865 8.694860 7.498371 8.630579 37 H 6.517104 5.458933 7.590480 6.699556 7.673564 38 H 6.893235 5.304856 7.759304 6.383222 7.540501 39 H 8.694847 6.926421 9.576410 7.997090 9.269953 40 H 11.122614 10.213006 12.353201 11.537607 12.547786 41 H 11.112820 9.388750 12.037314 10.458716 11.743639 42 H 9.189170 8.637579 10.351373 9.863657 10.662754 43 H 2.908292 4.307746 4.241279 5.305487 5.281415 44 H 9.824039 8.502496 10.603594 9.386932 10.406274 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861670 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370115 3.318767 0.000000 34 H 9.909960 2.561310 1.772638 0.000000 35 H 8.162808 3.051400 4.246005 4.686545 0.000000 36 H 9.899763 2.502486 4.719848 4.512908 1.770738 37 H 8.970892 2.478189 4.894799 4.821658 1.768292 38 H 8.713355 4.021779 2.544922 3.482242 3.454397 39 H 10.416453 4.278496 4.487972 4.651811 3.448742 40 H 13.901050 4.516155 6.118425 4.701617 6.456067 41 H 12.881609 5.766059 6.551630 6.204166 5.486910 42 H 11.964002 4.685924 3.630335 2.540554 6.708130 43 H 6.614329 5.154683 4.596266 5.166214 5.904580 44 H 11.432337 6.842597 4.767222 5.174695 7.102938 45 H 4.570286 6.834521 5.859019 6.894135 6.664555 46 H 4.584599 5.546142 4.578327 5.999145 3.685757 47 H 2.667720 8.937570 7.673793 8.976754 8.131226 48 H 2.667347 8.015249 6.766774 8.330666 5.952934 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061702 4.609042 2.381089 0.000000 40 H 4.977733 6.181760 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206952 6.988946 4.556936 5.337556 4.233850 43 H 6.830303 5.665769 6.565513 8.234415 9.341154 44 H 7.102119 8.264603 3.738352 4.569108 6.585324 45 H 7.989525 6.769615 7.381989 9.192510 11.158744 46 H 5.410897 4.803214 4.449684 5.924736 9.460677 47 H 9.690118 8.521465 8.767011 10.624908 13.251734 48 H 7.718284 7.075762 6.508702 7.981309 11.877475 41 42 43 44 45 41 H 0.000000 42 H 6.127836 0.000000 43 H 10.392873 7.468866 0.000000 44 H 5.468302 4.156283 9.291934 0.000000 45 H 11.550395 9.158406 2.244362 10.207891 0.000000 46 H 8.378417 8.120463 4.776496 7.796865 4.282069 47 H 13.082084 11.137521 4.688861 11.499877 2.448300 48 H 10.402212 10.322466 6.323701 9.440337 4.943851 46 47 48 46 H 0.000000 47 H 4.941888 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900740 0.0620332 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4068586649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3670424622 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1296 812. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000701 -0.000003279 -0.000002041 2 9 0.000000392 -0.000003330 -0.000000878 3 9 0.000000079 0.000000003 -0.000000535 4 8 -0.000000231 0.000001375 0.000000645 5 7 -0.000000595 -0.000001710 0.000003023 6 7 0.000000239 0.000000112 -0.000001446 7 7 -0.000000783 -0.000000236 0.000004034 8 7 -0.000000994 -0.000002218 0.000005118 9 7 -0.000000385 0.000004823 0.000000364 10 6 -0.000000032 -0.000000290 0.000000025 11 6 0.000000434 -0.000000615 -0.000001838 12 6 -0.000000203 -0.000001779 0.000001321 13 6 -0.000000031 -0.000000245 -0.000000118 14 6 0.000000601 0.000001014 -0.000003095 15 6 0.000000428 -0.000001023 -0.000001710 16 6 0.000000282 -0.000001724 -0.000000594 17 6 -0.000000064 0.000001402 0.000000241 18 6 0.000000318 -0.000000679 -0.000001297 19 6 0.000000337 -0.000001706 -0.000000635 20 6 -0.000000094 0.000001516 -0.000000014 21 6 -0.000000501 -0.000002924 0.000003599 22 6 0.000000497 -0.000002467 -0.000001604 23 6 0.000000063 -0.000000069 -0.000000377 24 6 0.000000188 0.000000500 -0.000001004 25 6 -0.000001122 -0.000000500 0.000005144 26 6 0.000000306 -0.000000176 -0.000000995 27 6 0.000000008 0.000002346 -0.000000666 28 6 0.000000110 0.000000944 -0.000000768 29 6 -0.000000098 0.000003442 -0.000000191 30 6 -0.000000102 0.000002748 -0.000000307 31 6 -0.000000422 0.000003858 0.000000145 32 1 0.000000655 -0.000001804 -0.000002394 33 1 -0.000000255 -0.000001630 0.000001652 34 1 0.000000052 -0.000003147 0.000000762 35 1 0.000000415 0.000002196 -0.000002590 36 1 0.000000611 0.000001336 -0.000003180 37 1 0.000000911 0.000000722 -0.000004424 38 1 -0.000000499 0.000001426 0.000001894 39 1 -0.000000285 0.000002607 0.000000467 40 1 0.000000406 -0.000002925 -0.000001017 41 1 -0.000000248 0.000002767 0.000000221 42 1 -0.000000372 -0.000004176 0.000003050 43 1 0.000000594 -0.000003406 -0.000001687 44 1 -0.000001376 0.000000443 0.000006206 45 1 0.000000391 -0.000001592 -0.000001332 46 1 -0.000000082 0.000002848 -0.000000551 47 1 0.000000107 0.000000377 -0.000000717 48 1 -0.000000352 0.000004844 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006206 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000034 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 4.23D-11 DEPred=-1.16D-12 R=-3.64D+01 Trust test=-3.64D+01 RLast= 3.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.39150291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 -0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95337 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 -0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00001 0.00001 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95882 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95813 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93771 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84483 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29073 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87271 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96125 -0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00001 -0.00001 -3.13944 D87 -3.13991 0.00000 0.00000 0.00001 0.00001 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07000 -0.00000 0.00000 -0.00006 -0.00006 -3.07007 D90 0.07129 -0.00000 0.00000 -0.00006 -0.00006 0.07123 D91 0.07358 -0.00000 0.00000 -0.00007 -0.00007 0.07352 D92 -3.06831 -0.00000 0.00000 -0.00007 -0.00007 -3.06837 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 0.00000 -0.00001 -0.00001 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00001 -0.00001 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00001 0.00001 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000303 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.820274D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564425 2.599774 2 9 0 -3.557542 -0.955211 1.729964 3 9 0 -6.923253 -0.957184 -1.512648 4 8 0 -0.782798 0.323027 -1.210281 5 7 0 -2.190482 1.985941 0.815550 6 7 0 1.565191 -1.041340 0.233703 7 7 0 -1.982644 2.729255 -0.292304 8 7 0 -3.806308 3.454627 0.811008 9 7 0 8.667014 0.761015 -1.745556 10 6 0 -1.503979 -0.181566 -0.113329 11 6 0 -0.863017 -1.542978 0.272746 12 6 0 -1.380923 0.814005 1.059683 13 6 0 -2.968599 -0.394081 -0.487067 14 6 0 -0.774499 -2.470704 -0.935648 15 6 0 0.493438 -1.360961 0.887042 16 6 0 -3.929607 -0.773111 0.443004 17 6 0 -3.407209 -0.213332 -1.795954 18 6 0 2.658351 -0.932578 1.061956 19 6 0 -5.260546 -0.969046 0.133869 20 6 0 -4.733951 -0.399439 -2.159452 21 6 0 -3.286288 2.421616 1.449551 22 6 0 2.399022 -1.179752 2.382810 23 6 0 -5.637144 -0.774502 -1.182861 24 6 0 3.955754 -0.572924 0.480567 25 6 0 -2.976693 3.597027 -0.247134 26 6 0 5.120958 -0.528680 1.253758 27 6 0 4.036994 -0.265486 -0.881528 28 6 0 6.333021 -0.185270 0.687639 29 6 0 5.244360 0.078545 -1.459345 30 6 0 6.401080 0.120833 -0.675773 31 6 0 7.651097 0.474176 -1.265736 32 1 0 -1.516350 -1.984672 1.025790 33 1 0 -0.338593 1.115786 1.145188 34 1 0 -1.705205 0.377034 1.998921 35 1 0 -0.101482 -2.047671 -1.677027 36 1 0 -1.756166 -2.607075 -1.386168 37 1 0 -0.393829 -3.444379 -0.632711 38 1 0 -1.026784 1.259151 -1.300719 39 1 0 -2.679456 0.074542 -2.539653 40 1 0 -5.971758 -1.258729 0.891666 41 1 0 -5.066922 -0.258348 -3.176676 42 1 0 -3.653726 1.967970 2.354742 43 1 0 3.073732 -1.158478 3.221079 44 1 0 -3.098698 4.356361 -1.001181 45 1 0 5.086027 -0.768776 2.306796 46 1 0 3.137248 -0.299781 -1.477173 47 1 0 7.227833 -0.154754 1.292001 48 1 0 5.298221 0.315138 -2.512100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433316 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518670 4.240064 6.279774 0.000000 5 N 4.941219 3.369775 6.040001 2.975038 0.000000 6 N 2.557699 5.337473 8.666632 3.075652 4.858813 7 N 5.852280 4.488337 6.284002 2.841170 1.350205 8 N 7.008605 4.511434 5.880374 4.799390 2.183564 9 N 9.328493 12.824369 15.686391 9.475088 11.222519 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344860 2.384906 3.809208 12 C 3.543392 2.883934 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411433 2.822549 14 C 3.954065 4.140958 6.358525 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977138 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282638 17 C 6.197009 3.606257 3.605016 2.741939 3.624525 18 C 2.533473 6.251726 9.921508 4.310580 5.664773 19 C 6.520911 2.334081 2.340032 4.850404 4.315314 20 C 7.351535 4.101266 2.349995 4.127287 4.583657 21 C 5.785897 3.399290 5.780868 4.212629 1.338865 22 C 1.710317 5.996439 10.105886 5.029177 5.791499 23 C 7.462298 3.583567 1.340227 4.976947 4.846976 24 C 3.971408 7.626058 11.066769 5.110339 6.666050 25 C 6.972030 4.996916 6.157735 4.057081 2.083992 26 C 4.692396 8.702015 12.365259 6.453776 7.744192 27 C 4.963133 8.060558 11.000172 4.866705 6.835968 28 C 6.063432 9.975094 13.459789 7.382096 8.796626 29 C 6.277313 9.418802 12.211731 6.037253 8.005634 30 C 6.748423 10.301437 13.394041 7.206572 8.917265 31 C 8.171208 11.689780 14.646550 8.435431 10.172210 32 H 2.788453 2.392095 6.060858 3.295995 4.032918 33 H 3.236856 3.872031 7.397232 2.524681 2.072516 34 H 3.184678 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910336 2.510429 5.181399 36 H 4.820709 3.960289 5.425581 3.092552 5.111946 37 H 3.909477 4.667684 7.042287 3.831217 5.900321 38 H 5.131443 4.526939 6.302809 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329440 3.892291 40 H 6.938939 2.573578 2.603267 5.817683 4.983144 41 H 8.298887 5.180634 2.589079 4.749571 5.408198 42 H 5.648158 2.990749 5.848336 4.863893 2.123798 43 H 2.442509 6.799893 11.062930 6.058435 6.586797 44 H 7.925259 5.990199 6.566779 4.655631 3.121579 45 H 4.421377 8.664801 12.603430 6.928561 7.922112 46 H 4.892392 7.452217 10.082020 3.978175 6.234245 47 H 6.760356 10.823903 14.448640 8.405944 9.670277 48 H 7.097907 9.901184 12.328104 6.218809 8.363344 6 7 8 9 10 6 N 0.000000 7 N 5.203961 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589587 10.927082 13.014428 0.000000 10 C 3.206158 2.955339 4.401933 10.344163 0.000000 11 C 2.479790 4.452507 5.824838 10.010166 1.553489 12 C 3.578287 2.420356 3.594053 10.432315 1.543457 13 C 4.636130 3.281046 4.147205 11.760337 1.526419 14 C 2.980707 5.377089 6.881295 10.012099 2.539390 15 C 1.295247 4.924602 6.456275 8.845377 2.526141 16 C 5.505321 4.074053 4.245515 12.877041 2.557949 17 C 5.434140 3.598495 4.517682 12.113577 2.540576 18 C 1.375802 6.064807 7.816800 6.845029 4.389795 19 C 6.826850 4.960211 4.705551 14.159883 3.846171 20 C 6.768931 4.565595 4.953582 13.457482 3.829728 21 C 6.083354 2.197314 1.321087 12.483898 3.520764 22 C 2.309349 6.452563 7.902794 7.752271 4.739251 23 C 7.345167 5.140503 5.021256 14.397339 4.310282 24 C 2.448499 6.838589 8.750999 5.378753 5.505866 25 C 6.509560 1.320303 1.352110 12.077423 4.057654 26 C 3.734543 7.966531 9.785645 4.820136 6.773419 27 C 2.820550 6.749201 8.844281 4.820511 5.594601 28 C 4.865297 8.865948 10.773582 3.501916 7.877825 29 C 4.202004 7.785746 9.923055 3.501749 6.886181 30 C 5.056048 8.788501 10.840456 2.586257 7.930810 31 C 6.448516 9.941927 12.019488 1.159565 9.250592 32 H 3.318610 4.916901 5.905592 10.905047 2.132824 33 H 3.018011 2.715248 4.196058 9.464841 2.150607 34 H 3.977848 3.295395 3.911183 11.034105 2.194111 35 H 2.727891 5.317448 7.084585 9.207602 2.809715 36 H 4.013343 5.451995 6.765715 10.959739 2.750784 37 H 3.219165 6.383883 7.831067 10.051002 3.485418 38 H 3.790124 2.022814 4.123744 9.716776 1.926986 39 H 5.191698 3.547341 4.890982 11.394920 2.708208 40 H 7.568736 5.763578 5.187621 15.010927 4.704396 41 H 7.498579 5.172827 5.592580 13.845873 4.699421 42 H 6.386850 3.221634 2.148615 13.041082 3.915774 43 H 3.348707 7.281846 8.626943 7.722481 5.747006 44 H 7.239611 2.096557 2.144263 12.325282 4.891236 45 H 4.094910 8.304075 9.957316 5.620079 7.044856 46 H 2.438928 6.065664 8.218536 5.636987 4.838908 47 H 5.828512 9.780615 11.619435 3.483766 8.844219 48 H 4.828559 7.985390 10.187831 3.483556 7.229851 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876371 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838907 4.483978 17 C 3.538417 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400714 5.861059 4.259192 2.213810 19 C 4.436997 4.368968 2.443189 4.850099 5.816288 20 C 4.712473 4.803965 2.431742 4.633044 6.126275 21 C 4.793237 2.523257 3.432138 5.994419 5.376861 22 C 3.901948 4.473669 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155921 6.497112 24 C 4.919833 5.544283 6.993924 5.289852 3.574054 25 C 5.581895 3.464024 3.998322 6.491615 6.157094 26 C 6.148101 6.641906 8.275839 6.581898 4.716049 27 C 5.193693 5.855547 7.017868 5.293051 4.109099 28 C 7.334744 7.787291 9.377828 7.640361 5.960096 29 C 6.552063 7.126063 8.283803 6.557408 5.490807 30 C 7.512328 8.003241 9.385714 7.633646 6.287952 31 C 8.884029 9.332761 10.683545 8.931514 7.696380 32 H 1.090418 2.802157 2.632061 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625489 34 H 2.715770 1.085482 2.893254 4.193748 3.015117 35 H 2.153200 4.161219 3.517204 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432346 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217846 2.427976 2.676910 3.756160 3.736623 39 H 3.718253 3.897206 2.125164 3.560894 4.885710 40 H 5.153939 5.039863 3.415770 5.640873 6.466005 41 H 5.587629 5.716928 3.413998 5.323684 6.974751 42 H 4.944645 2.859099 3.758265 6.230444 5.516782 43 H 4.933407 5.329754 7.130527 5.814569 3.485204 44 H 6.436098 4.443669 4.779951 7.212143 7.011176 45 H 6.334657 6.773619 8.533643 6.910555 4.843372 46 H 4.539811 5.300002 6.186321 4.506431 3.702073 47 H 8.272117 8.666207 10.353240 8.623420 6.853540 48 H 7.012048 7.590617 8.540729 6.864696 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618891 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410760 4.182210 6.836635 4.138274 4.804060 22 C 6.631722 7.218612 1.368576 7.985682 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715251 1.466499 9.231322 9.083545 25 C 4.525753 4.135580 7.347432 5.119587 4.766199 26 C 9.090093 9.062551 2.502870 10.451015 10.430050 27 C 8.091897 7.500338 2.474430 9.379248 8.864565 28 C 10.282360 10.051921 3.768526 11.633219 11.429334 29 C 9.407758 8.663033 3.750569 10.676555 10.014255 30 C 10.429472 9.877703 4.258803 11.740396 11.245484 31 C 11.772349 11.092337 5.685475 13.067223 12.447945 32 H 2.762486 3.830827 4.305384 3.980707 4.797050 33 H 4.117812 4.453457 3.631032 5.440121 5.704009 34 H 2.948164 4.200765 4.651194 4.234478 5.202718 35 H 4.557804 3.782430 4.045014 5.573036 4.940564 36 H 3.381292 2.936643 5.318384 4.156240 3.786665 37 H 4.560105 4.568726 4.300795 5.513607 5.517179 38 H 3.949309 2.842514 4.895521 4.994762 4.151076 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637948 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353263 4.695436 7.065889 4.017488 5.210514 43 H 7.544068 8.250245 2.210291 8.889711 9.512423 44 H 5.393289 4.648541 8.085358 5.858488 5.160744 45 H 9.206269 9.448605 2.733143 10.574181 10.794246 46 H 7.338362 6.552787 2.660254 8.577081 7.901343 47 H 11.206767 11.074432 4.640916 12.568372 12.452176 48 H 9.750371 8.750810 4.615148 10.960741 10.063770 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761439 8.801034 0.000000 24 C 7.896415 2.531834 9.738138 0.000000 25 C 2.087146 7.657188 5.202293 8.122615 0.000000 26 C 8.912035 3.017878 11.033327 1.399100 9.211194 27 C 8.141554 3.764935 9.692205 1.398722 8.032015 28 C 9.995372 4.397607 12.129749 2.417551 10.092093 29 C 9.312551 4.943825 10.918390 2.418300 9.024128 30 C 10.181145 5.202204 12.082119 2.792497 10.010509 31 C 11.436419 6.605426 13.347037 4.219188 11.123833 32 H 4.767351 4.221319 4.829451 5.677519 5.908325 33 H 3.238322 3.780971 6.088320 4.662069 3.880037 34 H 2.642337 4.406318 5.187477 5.937532 4.126717 35 H 6.316092 4.846450 5.701641 4.826102 6.494155 36 H 5.972463 5.788612 4.296701 6.344171 6.424793 37 H 6.863820 4.692751 5.909590 5.329495 7.510077 38 H 3.744419 5.590418 5.040342 5.599568 3.221468 39 H 4.668057 7.182954 3.362987 7.318945 4.213300 40 H 4.589982 8.502923 2.156410 9.959660 5.817701 41 H 5.635144 9.353993 2.137023 9.740794 5.274011 42 H 1.077115 6.822368 4.895889 8.238499 3.143558 43 H 7.510342 1.076282 9.768393 2.937898 8.441030 44 H 3.128021 8.504402 5.727344 8.732624 1.077061 45 H 9.000507 2.719315 11.276707 2.156614 9.517891 46 H 7.565285 4.027256 8.792152 2.139464 7.353801 47 H 10.826322 5.055483 13.115513 3.397027 10.980763 48 H 9.686368 5.882193 11.069616 3.398077 9.185591 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118259 8.060076 7.492660 8.367447 33 H 5.702873 5.016100 6.812675 6.247305 7.051881 34 H 6.926189 6.456212 8.163867 7.768214 8.539994 35 H 6.178245 4.575586 7.103732 5.757274 6.927354 36 H 7.654004 6.268844 8.694870 7.498351 8.630574 37 H 6.517127 5.458888 7.590495 6.699514 7.673551 38 H 6.893216 5.304912 7.759294 6.383278 7.540523 39 H 8.694844 6.926449 9.576411 7.997120 9.269969 40 H 11.122609 10.213024 12.353199 11.537627 12.547796 41 H 11.112818 9.388772 12.037316 10.458740 11.743652 42 H 9.189152 8.637647 10.351367 9.863727 10.662789 43 H 2.908287 4.307749 4.241276 5.305490 5.281415 44 H 9.824007 8.502581 10.603577 9.387024 10.406314 45 H 1.080627 3.393992 2.125357 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370147 3.318766 0.000000 34 H 9.909985 2.561310 1.772637 0.000000 35 H 8.162802 3.051400 4.246008 4.686547 0.000000 36 H 9.899758 2.502486 4.719848 4.512907 1.770738 37 H 8.970876 2.478189 4.894801 4.821658 1.768292 38 H 8.713382 4.021779 2.544920 3.482242 3.454397 39 H 10.416472 4.278500 4.487971 4.651808 3.448748 40 H 13.901061 4.516153 6.118426 4.701617 6.456063 41 H 12.881625 5.766062 6.551629 6.204164 5.486913 42 H 11.964042 4.685922 3.630337 2.540554 6.708127 43 H 6.614329 5.154682 4.596256 5.166209 5.904583 44 H 11.432385 6.842597 4.767221 5.174695 7.102936 45 H 4.570285 6.834527 5.858960 6.894092 6.664583 46 H 4.584599 5.546139 4.578437 5.999222 3.685706 47 H 2.667719 8.937573 7.673763 8.976732 8.131244 48 H 2.667347 8.015246 6.766866 8.330734 5.952899 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061709 4.609048 2.381088 0.000000 40 H 4.977728 6.181753 5.966493 4.938706 0.000000 41 H 4.436614 6.201641 4.705819 2.493312 4.286128 42 H 6.206945 6.988942 4.556933 5.337544 4.233845 43 H 6.830306 5.665776 6.565503 8.234413 9.341151 44 H 7.102115 8.264600 3.738350 4.569096 6.585331 45 H 7.989551 6.769665 7.381944 9.192496 11.158729 46 H 5.410858 4.803136 4.449783 5.924781 9.460706 47 H 9.690135 8.521495 8.766985 10.624901 13.251726 48 H 7.718253 7.075698 6.508786 7.981352 11.877504 41 42 43 44 45 41 H 0.000000 42 H 6.127821 0.000000 43 H 10.392871 7.468863 0.000000 44 H 5.468292 4.156282 9.291922 0.000000 45 H 11.550384 9.158349 2.244351 10.207813 0.000000 46 H 8.378450 8.120566 4.776502 7.797002 4.282069 47 H 13.082080 11.137491 4.688855 11.499829 2.448299 48 H 10.402247 10.322566 6.323705 9.440477 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4062798589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664636550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1330. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1330 229. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.66D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000608 -0.000003115 -0.000002012 2 9 0.000000403 -0.000003354 -0.000000776 3 9 0.000000107 0.000000011 -0.000000539 4 8 -0.000000239 0.000001426 0.000000587 5 7 -0.000000592 -0.000001689 0.000002971 6 7 0.000000293 0.000000198 -0.000001392 7 7 -0.000000961 -0.000000264 0.000003829 8 7 -0.000000892 -0.000002189 0.000005051 9 7 -0.000000454 0.000004821 0.000000394 10 6 0.000000029 -0.000000305 0.000000074 11 6 0.000000467 -0.000000658 -0.000001880 12 6 -0.000000094 -0.000001827 0.000001402 13 6 0.000000090 -0.000000192 -0.000000131 14 6 0.000000592 0.000001026 -0.000003066 15 6 0.000000502 -0.000001141 -0.000001733 16 6 0.000000251 -0.000001707 -0.000000537 17 6 -0.000000157 0.000001399 0.000000104 18 6 0.000000330 -0.000000601 -0.000001335 19 6 0.000000159 -0.000001708 -0.000000759 20 6 -0.000000096 0.000001495 0.000000030 21 6 -0.000000591 -0.000002956 0.000003711 22 6 0.000000541 -0.000002605 -0.000001659 23 6 0.000000153 -0.000000058 -0.000000352 24 6 0.000000181 0.000000514 -0.000001004 25 6 -0.000001013 -0.000000442 0.000005203 26 6 0.000000220 -0.000000212 -0.000001036 27 6 -0.000000062 0.000002334 -0.000000531 28 6 0.000000049 0.000000889 -0.000000669 29 6 -0.000000195 0.000003463 -0.000000232 30 6 -0.000000134 0.000002747 -0.000000256 31 6 -0.000000145 0.000003912 0.000000019 32 1 0.000000618 -0.000001821 -0.000002348 33 1 -0.000000240 -0.000001637 0.000001643 34 1 0.000000032 -0.000003177 0.000000799 35 1 0.000000406 0.000002205 -0.000002586 36 1 0.000000592 0.000001326 -0.000003195 37 1 0.000000914 0.000000723 -0.000004427 38 1 -0.000000509 0.000001434 0.000001889 39 1 -0.000000267 0.000002602 0.000000466 40 1 0.000000436 -0.000002915 -0.000001003 41 1 -0.000000235 0.000002758 0.000000259 42 1 -0.000000416 -0.000004220 0.000003069 43 1 0.000000596 -0.000003426 -0.000001705 44 1 -0.000001386 0.000000443 0.000006202 45 1 0.000000392 -0.000001625 -0.000001351 46 1 -0.000000091 0.000002878 -0.000000547 47 1 0.000000151 0.000000349 -0.000000718 48 1 -0.000000343 0.000004890 0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006202 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000031 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= -5.55D-11 DEPred=-1.82D-11 R= 3.05D+00 Trust test= 3.05D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.18687890D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95337 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 -0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 -0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95882 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95813 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93771 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 -0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84483 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29073 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87271 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96123 0.00000 0.00000 0.00001 0.00001 2.96125 D69 0.00562 -0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00001 0.00001 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13991 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07007 0.00000 0.00000 0.00005 0.00005 -3.07002 D90 0.07123 0.00000 0.00000 0.00005 0.00005 0.07128 D91 0.07352 0.00000 0.00000 0.00005 0.00005 0.07357 D92 -3.06837 0.00000 0.00000 0.00005 0.00005 -3.06832 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00740 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.243489D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564436 2.599781 2 9 0 -3.557543 -0.955189 1.729971 3 9 0 -6.923254 -0.957183 -1.512641 4 8 0 -0.782795 0.323008 -1.210289 5 7 0 -2.190472 1.985943 0.815531 6 7 0 1.565187 -1.041342 0.233710 7 7 0 -1.982637 2.729245 -0.292332 8 7 0 -3.806286 3.454642 0.810989 9 7 0 8.666997 0.761053 -1.745553 10 6 0 -1.503976 -0.181573 -0.113331 11 6 0 -0.863020 -1.542984 0.272754 12 6 0 -1.380915 0.814006 1.059672 13 6 0 -2.968597 -0.394086 -0.487067 14 6 0 -0.774504 -2.470720 -0.935633 15 6 0 0.493435 -1.360967 0.887049 16 6 0 -3.929607 -0.773101 0.443009 17 6 0 -3.407207 -0.213351 -1.795956 18 6 0 2.658348 -0.932584 1.061962 19 6 0 -5.260548 -0.969033 0.133876 20 6 0 -4.733950 -0.399456 -2.159452 21 6 0 -3.286269 2.421632 1.449537 22 6 0 2.399022 -1.179765 2.382815 23 6 0 -5.637144 -0.774504 -1.182857 24 6 0 3.955750 -0.572924 0.480573 25 6 0 -2.976678 3.597026 -0.247160 26 6 0 5.120965 -0.528738 1.253749 27 6 0 4.036974 -0.265420 -0.881509 28 6 0 6.333025 -0.185318 0.687628 29 6 0 5.244337 0.078621 -1.459326 30 6 0 6.401069 0.120852 -0.675769 31 6 0 7.651082 0.474206 -1.265733 32 1 0 -1.516354 -1.984670 1.025801 33 1 0 -0.338585 1.115785 1.145172 34 1 0 -1.705198 0.377044 1.998914 35 1 0 -0.101486 -2.047694 -1.677016 36 1 0 -1.756171 -2.607093 -1.386151 37 1 0 -0.393835 -3.444393 -0.632688 38 1 0 -1.026781 1.259132 -1.300736 39 1 0 -2.679452 0.074511 -2.539659 40 1 0 -5.971760 -1.258705 0.891676 41 1 0 -5.066920 -0.258376 -3.176677 42 1 0 -3.653705 1.967995 2.354734 43 1 0 3.073733 -1.158491 3.221084 44 1 0 -3.098682 4.356354 -1.001213 45 1 0 5.086045 -0.768890 2.306774 46 1 0 3.137218 -0.299672 -1.477142 47 1 0 7.227847 -0.154848 1.291979 48 1 0 5.298186 0.315266 -2.512070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433321 0.000000 3 F 8.724053 4.673601 0.000000 4 O 4.518678 4.240064 6.279773 0.000000 5 N 4.941231 3.369768 6.040000 2.975038 0.000000 6 N 2.557699 5.337470 8.666629 3.075647 4.858801 7 N 5.852294 4.488328 6.283996 2.841169 1.350205 8 N 7.008614 4.511431 5.880387 4.799395 2.183564 9 N 9.328493 12.824357 15.686380 9.475071 11.222484 10 C 3.786670 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119205 6.344859 2.384907 3.809208 12 C 3.543403 2.883931 6.361716 2.398239 1.445137 13 C 4.970095 2.361557 4.124099 2.411432 2.822548 14 C 3.954060 4.140964 6.358526 2.807209 4.993334 15 C 1.743271 4.157595 7.805693 2.977140 4.290720 16 C 5.210163 1.351983 3.580555 3.719849 3.282634 17 C 6.197012 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251724 9.921507 4.310580 5.664767 19 C 6.520914 2.334081 2.340032 4.850404 4.315310 20 C 7.351537 4.101266 2.349995 4.127286 4.583659 21 C 5.785906 3.399287 5.780879 4.212633 1.338865 22 C 1.710317 5.996441 10.105887 5.029183 5.791506 23 C 7.462299 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626053 11.066765 5.110334 6.666036 25 C 6.972042 4.996910 6.157738 4.057084 2.083992 26 C 4.692397 8.702020 12.365262 6.453785 7.744209 27 C 4.963131 8.060540 11.000158 4.866674 6.835910 28 C 6.063433 9.975095 13.459789 7.382099 8.796632 29 C 6.277311 9.418782 12.211716 6.037223 8.005575 30 C 6.748423 10.301427 13.394033 7.206559 8.917237 31 C 8.171207 11.689769 14.646540 8.435415 10.172178 32 H 2.788452 2.392099 6.060857 3.295996 4.032917 33 H 3.236870 3.872030 7.397232 2.524681 2.072517 34 H 3.184687 2.297468 6.429564 3.339570 2.055345 35 H 4.386794 4.974480 6.910337 2.510427 5.181397 36 H 4.820705 3.960296 5.425582 3.092553 5.111947 37 H 3.909467 4.667691 7.042289 3.831217 5.900321 38 H 5.131454 4.526936 6.302805 0.971615 2.522105 39 H 6.390506 4.478958 4.486537 2.329439 3.892297 40 H 6.938942 2.573578 2.603267 5.817682 4.983139 41 H 8.298888 5.180633 2.589078 4.749570 5.408202 42 H 5.648164 2.990749 5.848351 4.863896 2.123798 43 H 2.442510 6.799895 11.062931 6.058442 6.586805 44 H 7.925272 5.990193 6.566779 4.655634 3.121579 45 H 4.421378 8.664815 12.603438 6.928583 7.922160 46 H 4.892388 7.452188 10.081998 3.978121 6.234154 47 H 6.760358 10.823910 14.448644 8.405955 9.670301 48 H 7.097904 9.901157 12.328082 6.218764 8.363259 6 7 8 9 10 6 N 0.000000 7 N 5.203951 0.000000 8 N 7.028503 2.251491 0.000000 9 N 7.589586 10.927046 13.014381 0.000000 10 C 3.206151 2.955338 4.401938 10.344148 0.000000 11 C 2.479790 4.452506 5.824842 10.010164 1.553489 12 C 3.578275 2.420356 3.594054 10.432288 1.543457 13 C 4.636126 3.281042 4.147213 11.760323 1.526419 14 C 2.980712 5.377087 6.881301 10.012107 2.539390 15 C 1.295247 4.924603 6.456274 8.845376 2.526140 16 C 5.505318 4.074046 4.245519 12.877028 2.557949 17 C 5.434135 3.598494 4.517699 12.113563 2.540576 18 C 1.375802 6.064804 7.816792 6.845028 4.389793 19 C 6.826848 4.960203 4.705557 14.159871 3.846171 20 C 6.768927 4.565592 4.953600 13.457469 3.829727 21 C 6.083342 2.197314 1.321087 12.483857 3.520767 22 C 2.309349 6.452574 7.902798 7.752271 4.739254 23 C 7.345165 5.140497 5.021268 14.397327 4.310281 24 C 2.448498 6.838577 8.750980 5.378753 5.505859 25 C 6.509550 1.320303 1.352110 12.077379 4.057656 26 C 3.734541 7.966554 9.785661 4.820136 6.773425 27 C 2.820550 6.749139 8.844215 4.820511 5.594574 28 C 4.865295 8.865960 10.773586 3.501916 7.877826 29 C 4.202003 7.785681 9.922984 3.501749 6.886155 30 C 5.056046 8.788474 10.840420 2.586257 7.930797 31 C 6.448514 9.941895 12.019445 1.159565 9.250577 32 H 3.318610 4.916899 5.905595 10.905047 2.132823 33 H 3.017997 2.715250 4.196056 9.464810 2.150606 34 H 3.977836 3.295395 3.911182 11.034080 2.194111 35 H 2.727896 5.317446 7.084590 9.207609 2.809714 36 H 4.013347 5.451993 6.765724 10.959745 2.750785 37 H 3.219172 6.383882 7.831073 10.051016 3.485418 38 H 3.790119 2.022813 4.123748 9.716752 1.926986 39 H 5.191692 3.547344 4.891000 11.394905 2.708207 40 H 7.568734 5.763568 5.187622 15.010916 4.704396 41 H 7.498575 5.172826 5.592601 13.845860 4.699421 42 H 6.386837 3.221634 2.148615 13.041041 3.915779 43 H 3.348707 7.281859 8.626947 7.722482 5.747010 44 H 7.239603 2.096557 2.144263 12.325236 4.891238 45 H 4.094907 8.304130 9.957367 5.620079 7.044873 46 H 2.438929 6.065562 8.218435 5.636988 4.838865 47 H 5.828509 9.780647 11.619460 3.483766 8.844227 48 H 4.828559 7.985295 10.187729 3.483556 7.229814 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524406 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166333 3.065129 1.390048 3.838911 4.483978 17 C 3.538414 3.649101 1.392205 3.573094 4.871402 18 C 3.659982 4.400708 5.861057 4.259193 2.213810 19 C 4.436999 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432145 5.994423 5.376859 22 C 3.901948 4.473674 6.137170 4.769688 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544269 6.993918 5.289855 3.574053 25 C 5.581897 3.464025 3.998324 6.491619 6.157094 26 C 6.148099 6.641918 8.275844 6.581888 4.716047 27 C 5.193692 5.855499 7.017847 5.293071 4.109098 28 C 7.334742 7.787294 9.377829 7.640354 5.960094 29 C 6.552061 7.126016 8.283781 6.557426 5.490806 30 C 7.512326 8.003218 9.385703 7.633651 6.287951 31 C 8.884027 9.332736 10.683532 8.931521 7.696378 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893255 4.193747 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718250 3.897209 2.125164 3.560889 4.885708 40 H 5.153940 5.039862 3.415770 5.640878 6.466006 41 H 5.587627 5.716930 3.413997 5.323681 6.974750 42 H 4.944648 2.859099 3.758275 6.230450 5.516780 43 H 4.933408 5.329760 7.130530 5.814566 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334653 6.773655 8.533656 6.910533 4.843370 46 H 4.539809 5.299928 6.186287 4.506468 3.702072 47 H 8.272114 8.666224 10.353247 8.623407 6.853539 48 H 7.012047 7.590552 8.540699 6.864725 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743586 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081324 2.420966 0.000000 21 C 3.410763 4.182224 6.836626 4.138279 4.804074 22 C 6.631724 7.218614 1.368576 7.985683 8.492371 23 C 2.357779 2.379790 8.595312 1.383275 1.382085 24 C 7.887986 7.715245 1.466499 9.231318 9.083540 25 C 4.525751 4.135590 7.347428 5.119585 4.766208 26 C 9.090097 9.062555 2.502870 10.451018 10.430053 27 C 8.091879 7.500317 2.474429 9.379232 8.864548 28 C 10.282361 10.051921 3.768525 11.633219 11.429333 29 C 9.407739 8.663012 3.750569 10.676538 10.014236 30 C 10.429462 9.877692 4.258802 11.740387 11.245474 31 C 11.772338 11.092324 5.685474 13.067212 12.447933 32 H 2.762487 3.830824 4.305384 3.980708 4.797047 33 H 4.117811 4.453458 3.631025 5.440120 5.704010 34 H 2.948164 4.200767 4.651187 4.234478 5.202720 35 H 4.557806 3.782427 4.045016 5.573038 4.940562 36 H 3.381298 2.936641 5.318385 4.156245 3.786663 37 H 4.560110 4.568724 4.300796 5.513612 5.517177 38 H 3.949306 2.842513 4.895522 4.994758 4.151073 39 H 3.343298 1.079623 6.517517 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837442 3.391502 1.079592 42 H 3.353271 4.695451 7.065878 4.017498 5.210531 43 H 7.544071 8.250247 2.210291 8.889713 9.512424 44 H 5.393286 4.648550 8.085355 5.858485 5.160751 45 H 9.206282 9.448617 2.733142 10.574192 10.794256 46 H 7.338333 6.552755 2.660253 8.577056 7.901316 47 H 11.206773 11.074437 4.640916 12.568377 12.452180 48 H 9.750344 8.750779 4.615147 10.960717 10.063743 21 22 23 24 25 21 C 0.000000 22 C 6.794380 0.000000 23 C 4.761450 8.801035 0.000000 24 C 7.896397 2.531834 9.738133 0.000000 25 C 2.087147 7.657196 5.202296 8.122600 0.000000 26 C 8.912048 3.017880 11.033329 1.399100 9.211215 27 C 8.141493 3.764934 9.692190 1.398722 8.031949 28 C 9.995375 4.397609 12.129749 2.417550 10.092103 29 C 9.312487 4.943824 10.918373 2.418300 9.024057 30 C 10.181112 5.202204 12.082110 2.792497 10.010476 31 C 11.436381 6.605427 13.347026 4.219188 11.123794 32 H 4.767353 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780978 6.088320 4.662053 3.880037 34 H 2.642336 4.406320 5.187478 5.937518 4.126717 35 H 6.316095 4.846449 5.701641 4.826106 6.494158 36 H 5.972471 5.788610 4.296703 6.344174 6.424798 37 H 6.863824 4.692744 5.909592 5.329500 7.510080 38 H 3.744422 5.590428 5.040339 5.599562 3.221470 39 H 4.668072 7.182956 3.362987 7.318939 4.213313 40 H 4.589984 8.502924 2.156410 9.959656 5.817696 41 H 5.635160 9.353994 2.137022 9.740790 5.274022 42 H 1.077115 6.822366 4.895904 8.238479 3.143558 43 H 7.510345 1.076282 9.768394 2.937898 8.441039 44 H 3.128021 8.504412 5.727346 8.732610 1.077061 45 H 9.000551 2.719319 11.276717 2.156614 9.517947 46 H 7.565192 4.027253 8.792127 2.139464 7.353696 47 H 10.826343 5.055485 13.115517 3.397027 10.980794 48 H 9.686278 5.882191 11.069592 3.398077 9.185486 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798949 6.118261 8.060074 7.492661 8.367447 33 H 5.702888 5.016042 6.812679 6.247250 7.051855 34 H 6.926198 6.456170 8.163869 7.768173 8.539972 35 H 6.178236 4.575608 7.103726 5.757293 6.927360 36 H 7.653995 6.268862 8.694864 7.498368 8.630580 37 H 6.517109 5.458924 7.590485 6.699548 7.673562 38 H 6.893232 5.304868 7.759302 6.383233 7.540505 39 H 8.694847 6.926427 9.576411 7.997097 9.269957 40 H 11.122612 10.213009 12.353199 11.537611 12.547787 41 H 11.112820 9.388756 12.037315 10.458722 11.743642 42 H 9.189161 8.637589 10.351366 9.863667 10.662756 43 H 2.908291 4.307746 4.241279 5.305488 5.281415 44 H 9.824031 8.502513 10.603588 9.386950 10.406281 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764174 0.000000 33 H 8.370118 3.318767 0.000000 34 H 9.909962 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970890 2.478190 4.894799 4.821658 1.768292 38 H 8.713360 4.021779 2.544922 3.482243 3.454396 39 H 10.416458 4.278496 4.487972 4.651811 3.448741 40 H 13.901051 4.516155 6.118425 4.701617 6.456066 41 H 12.881614 5.766059 6.551630 6.204166 5.486910 42 H 11.964004 4.685925 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596265 5.166212 5.904581 44 H 11.432344 6.842598 4.767221 5.174695 7.102938 45 H 4.570285 6.834522 5.859004 6.894123 6.664563 46 H 4.584599 5.546141 4.578347 5.999159 3.685748 47 H 2.667720 8.937570 7.673783 8.976745 8.131231 48 H 2.667347 8.015248 6.766790 8.330677 5.952929 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061703 4.609042 2.381088 0.000000 40 H 4.977734 6.181760 5.966489 4.938706 0.000000 41 H 4.436610 6.201637 4.705817 2.493313 4.286128 42 H 6.206955 6.988947 4.556937 5.337559 4.233853 43 H 6.830303 5.665769 6.565513 8.234415 9.341152 44 H 7.102120 8.264604 3.738353 4.569109 6.585324 45 H 7.989531 6.769626 7.381981 9.192507 11.158740 46 H 5.410890 4.803198 4.449705 5.924746 9.460683 47 H 9.690123 8.521473 8.767006 10.624907 13.251731 48 H 7.718280 7.075749 6.508719 7.981318 11.877481 41 42 43 44 45 41 H 0.000000 42 H 6.127840 0.000000 43 H 10.392872 7.468862 0.000000 44 H 5.468304 4.156283 9.291933 0.000000 45 H 11.550392 9.158388 2.244360 10.207873 0.000000 46 H 8.378425 8.120482 4.776498 7.796894 4.282069 47 H 13.082084 11.137508 4.688860 11.499865 2.448300 48 H 10.402221 10.322483 6.323702 9.440365 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900741 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4067391547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3669229549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2557. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1348 247. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1868. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1613 989. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000671 -0.000003369 -0.000001988 2 9 0.000000372 -0.000003310 -0.000000969 3 9 0.000000052 -0.000000001 -0.000000543 4 8 -0.000000191 0.000001341 0.000000664 5 7 -0.000000755 -0.000001769 0.000003264 6 7 0.000000255 0.000000061 -0.000001359 7 7 -0.000000577 -0.000000195 0.000003975 8 7 -0.000000974 -0.000002378 0.000005242 9 7 -0.000000495 0.000004782 0.000000415 10 6 -0.000000078 -0.000000302 0.000000002 11 6 0.000000397 -0.000000619 -0.000001849 12 6 -0.000000209 -0.000001813 0.000001279 13 6 -0.000000118 -0.000000266 -0.000000086 14 6 0.000000613 0.000001029 -0.000003114 15 6 0.000000516 -0.000000936 -0.000001774 16 6 0.000000307 -0.000001732 -0.000000577 17 6 0.000000006 0.000001405 0.000000308 18 6 0.000000254 -0.000000692 -0.000001473 19 6 0.000000446 -0.000001703 -0.000000567 20 6 -0.000000097 0.000001531 -0.000000068 21 6 -0.000000487 -0.000002815 0.000003482 22 6 0.000000514 -0.000002398 -0.000001577 23 6 0.000000012 -0.000000083 -0.000000360 24 6 0.000000232 0.000000506 -0.000001007 25 6 -0.000001278 -0.000000427 0.000005116 26 6 0.000000175 -0.000000194 -0.000000966 27 6 -0.000000016 0.000002317 -0.000000620 28 6 0.000000101 0.000000901 -0.000000522 29 6 -0.000000319 0.000003411 -0.000000291 30 6 -0.000000294 0.000002711 -0.000000310 31 6 0.000000061 0.000004003 -0.000000067 32 1 0.000000658 -0.000001801 -0.000002402 33 1 -0.000000243 -0.000001620 0.000001652 34 1 0.000000065 -0.000003130 0.000000739 35 1 0.000000406 0.000002183 -0.000002572 36 1 0.000000623 0.000001339 -0.000003171 37 1 0.000000907 0.000000727 -0.000004420 38 1 -0.000000505 0.000001434 0.000001899 39 1 -0.000000294 0.000002610 0.000000454 40 1 0.000000388 -0.000002928 -0.000001031 41 1 -0.000000256 0.000002771 0.000000199 42 1 -0.000000322 -0.000004133 0.000002972 43 1 0.000000608 -0.000003400 -0.000001661 44 1 -0.000001362 0.000000440 0.000006195 45 1 0.000000410 -0.000001573 -0.000001354 46 1 -0.000000037 0.000002844 -0.000000530 47 1 0.000000175 0.000000395 -0.000000700 48 1 -0.000000317 0.000004846 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000062 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 4.37D-11 DEPred=-1.24D-11 R=-3.51D+00 Trust test=-3.51D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-7.00107446D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33153 0.66847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 -0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 -0.00000 0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 0.00000 -0.00000 2.65775 R6 1.83609 0.00000 -0.00000 0.00000 -0.00000 1.83609 R7 2.55152 0.00000 -0.00000 0.00000 0.00000 2.55152 R8 2.73091 -0.00000 -0.00000 0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 0.00000 -0.00000 2.06059 R22 2.05697 0.00000 -0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 -0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 -0.00000 0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 -0.00000 0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 -0.00000 0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 0.00000 -0.00000 0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 -0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 -0.00000 0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 -0.00000 0.00000 -0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 -0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 -0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 -0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 0.00000 2.03381 A30 1.91708 0.00000 0.00000 -0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 -0.00000 0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 0.00000 -0.00000 0.00000 -0.00000 1.98686 A37 2.11709 0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 -0.00000 0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 -0.00000 0.00000 0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 -0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 -0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 0.00000 -0.00000 0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 0.00000 2.08444 A65 2.07469 0.00000 -0.00000 0.00000 -0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 0.00000 -0.00000 0.00000 -0.00000 2.12316 A68 2.15632 0.00000 -0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 -0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 -0.00000 -0.00000 0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A76 2.09978 0.00000 -0.00000 0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 -0.00000 0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 -0.00000 0.00000 -0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 0.00000 2.09253 A81 2.09375 -0.00000 -0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 -0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 -0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13052 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 -0.00000 3.13147 D13 1.97097 -0.00000 -0.00001 0.00000 -0.00001 1.97096 D14 -2.23646 0.00000 -0.00001 0.00000 -0.00001 -2.23646 D15 -0.16931 -0.00000 -0.00001 0.00000 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 -0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 -0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00001 -0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 0.00000 -0.00000 1.21776 D36 1.16959 0.00000 -0.00000 0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 -0.00000 0.00000 -0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 0.00000 -0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 -0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 -0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 -0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 -0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 -0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 -0.00000 0.00000 -1.02362 D63 1.84483 -0.00000 -0.00001 0.00000 -0.00001 1.84482 D64 -1.29073 -0.00000 -0.00001 0.00000 -0.00001 -1.29074 D65 -2.27492 -0.00000 -0.00001 0.00000 -0.00001 -2.27493 D66 0.87271 -0.00000 -0.00001 0.00000 -0.00001 0.87270 D67 -0.18638 -0.00000 -0.00001 0.00000 -0.00001 -0.18639 D68 2.96125 -0.00000 -0.00001 0.00000 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 -0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 -0.00000 0.00000 0.00756 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13943 D87 -3.13991 0.00000 0.00000 -0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.07002 -0.00000 -0.00003 -0.00000 -0.00003 -3.07005 D90 0.07128 -0.00000 -0.00003 -0.00000 -0.00003 0.07124 D91 0.07357 -0.00000 -0.00003 -0.00000 -0.00003 0.07353 D92 -3.06832 -0.00000 -0.00003 -0.00000 -0.00003 -3.06836 D93 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 -0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 -0.00000 -0.00000 -3.13959 D102 0.00740 -0.00000 -0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13390 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 0.00000 0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 -0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.627320D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564429 2.599776 2 9 0 -3.557542 -0.955202 1.729967 3 9 0 -6.923254 -0.957184 -1.512644 4 8 0 -0.782797 0.323020 -1.210285 5 7 0 -2.190479 1.985941 0.815543 6 7 0 1.565190 -1.041341 0.233705 7 7 0 -1.982643 2.729251 -0.292315 8 7 0 -3.806299 3.454633 0.811003 9 7 0 8.667009 0.761029 -1.745553 10 6 0 -1.503978 -0.181568 -0.113330 11 6 0 -0.863018 -1.542980 0.272748 12 6 0 -1.380920 0.814005 1.059678 13 6 0 -2.968598 -0.394083 -0.487067 14 6 0 -0.774501 -2.470710 -0.935644 15 6 0 0.493437 -1.360963 0.887044 16 6 0 -3.929607 -0.773107 0.443006 17 6 0 -3.407209 -0.213339 -1.795955 18 6 0 2.658350 -0.932580 1.061958 19 6 0 -5.260547 -0.969041 0.133872 20 6 0 -4.733951 -0.399445 -2.159452 21 6 0 -3.286280 2.421622 1.449548 22 6 0 2.399021 -1.179758 2.382811 23 6 0 -5.637144 -0.774503 -1.182859 24 6 0 3.955753 -0.572924 0.480569 25 6 0 -2.976688 3.597027 -0.247142 26 6 0 5.120960 -0.528699 1.253756 27 6 0 4.036988 -0.265464 -0.881522 28 6 0 6.333022 -0.185286 0.687636 29 6 0 5.244352 0.078570 -1.459338 30 6 0 6.401077 0.120840 -0.675771 31 6 0 7.651092 0.474187 -1.265734 32 1 0 -1.516352 -1.984672 1.025793 33 1 0 -0.338590 1.115786 1.145181 34 1 0 -1.705202 0.377038 1.998918 35 1 0 -0.101484 -2.047679 -1.677024 36 1 0 -1.756168 -2.607081 -1.386163 37 1 0 -0.393831 -3.444384 -0.632704 38 1 0 -1.026784 1.259144 -1.300726 39 1 0 -2.679455 0.074530 -2.539656 40 1 0 -5.971758 -1.258720 0.891671 41 1 0 -5.066922 -0.258359 -3.176676 42 1 0 -3.653716 1.967979 2.354740 43 1 0 3.073732 -1.158484 3.221081 44 1 0 -3.098693 4.356359 -1.001191 45 1 0 5.086032 -0.768813 2.306789 46 1 0 3.137238 -0.299745 -1.477163 47 1 0 7.227837 -0.154784 1.291995 48 1 0 5.298210 0.315181 -2.512090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433317 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518674 4.240064 6.279773 0.000000 5 N 4.941223 3.369772 6.040000 2.975038 0.000000 6 N 2.557699 5.337471 8.666631 3.075651 4.858808 7 N 5.852285 4.488332 6.283999 2.841170 1.350205 8 N 7.008607 4.511432 5.880380 4.799393 2.183564 9 N 9.328494 12.824365 15.686389 9.475083 11.222507 10 C 3.786666 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119203 6.344859 2.384906 3.809208 12 C 3.543396 2.883933 6.361716 2.398238 1.445137 13 C 4.970092 2.361557 4.124099 2.411432 2.822548 14 C 3.954063 4.140961 6.358526 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210160 1.351983 3.580555 3.719849 3.282636 17 C 6.197010 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251724 9.921507 4.310581 5.664770 19 C 6.520912 2.334081 2.340032 4.850404 4.315312 20 C 7.351535 4.101266 2.349995 4.127287 4.583658 21 C 5.785899 3.399289 5.780873 4.212631 1.338865 22 C 1.710317 5.996439 10.105886 5.029179 5.791502 23 C 7.462298 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626056 11.066767 5.110338 6.666045 25 C 6.972034 4.996914 6.157736 4.057083 2.083992 26 C 4.692396 8.702016 12.365260 6.453779 7.744196 27 C 4.963132 8.060552 11.000168 4.866695 6.835948 28 C 6.063432 9.975093 13.459789 7.382097 8.796627 29 C 6.277312 9.418795 12.211727 6.037244 8.005614 30 C 6.748423 10.301433 13.394039 7.206568 8.917255 31 C 8.171208 11.689776 14.646548 8.435426 10.172199 32 H 2.788453 2.392097 6.060857 3.295995 4.032917 33 H 3.236861 3.872031 7.397232 2.524681 2.072516 34 H 3.184680 2.297469 6.429563 3.339570 2.055345 35 H 4.386796 4.974478 6.910337 2.510428 5.181398 36 H 4.820708 3.960292 5.425582 3.092552 5.111946 37 H 3.909473 4.667687 7.042288 3.831217 5.900321 38 H 5.131447 4.526938 6.302807 0.971615 2.522105 39 H 6.390504 4.478958 4.486537 2.329439 3.892294 40 H 6.938939 2.573578 2.603267 5.817683 4.983141 41 H 8.298887 5.180633 2.589078 4.749571 5.408200 42 H 5.648158 2.990749 5.848343 4.863895 2.123798 43 H 2.442509 6.799893 11.062930 6.058438 6.586800 44 H 7.925264 5.990196 6.566779 4.655633 3.121579 45 H 4.421377 8.664805 12.603432 6.928569 7.922127 46 H 4.892391 7.452207 10.082013 3.978158 6.234215 47 H 6.760357 10.823904 14.448641 8.405948 9.670284 48 H 7.097906 9.901175 12.328098 6.218795 8.363315 6 7 8 9 10 6 N 0.000000 7 N 5.203958 0.000000 8 N 7.028510 2.251491 0.000000 9 N 7.589587 10.927071 13.014411 0.000000 10 C 3.206155 2.955339 4.401936 10.344158 0.000000 11 C 2.479790 4.452507 5.824840 10.010165 1.553489 12 C 3.578282 2.420356 3.594054 10.432305 1.543457 13 C 4.636129 3.281044 4.147209 11.760333 1.526419 14 C 2.980709 5.377088 6.881298 10.012103 2.539390 15 C 1.295247 4.924603 6.456274 8.845377 2.526141 16 C 5.505320 4.074049 4.245517 12.877037 2.557949 17 C 5.434138 3.598494 4.517690 12.113574 2.540576 18 C 1.375802 6.064806 7.816796 6.845029 4.389794 19 C 6.826850 4.960207 4.705554 14.159879 3.846171 20 C 6.768930 4.565593 4.953591 13.457479 3.829727 21 C 6.083349 2.197314 1.321087 12.483883 3.520766 22 C 2.309349 6.452568 7.902795 7.752271 4.739252 23 C 7.345166 5.140500 5.021262 14.397336 4.310281 24 C 2.448499 6.838586 8.750991 5.378753 5.505864 25 C 6.509556 1.320303 1.352110 12.077409 4.057655 26 C 3.734542 7.966539 9.785649 4.820136 6.773421 27 C 2.820550 6.749181 8.844259 4.820512 5.594592 28 C 4.865297 8.865953 10.773582 3.501916 7.877825 29 C 4.202003 7.785725 9.923031 3.501749 6.886172 30 C 5.056047 8.788493 10.840443 2.586257 7.930806 31 C 6.448516 9.941917 12.019473 1.159565 9.250587 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018006 2.715249 4.196057 9.464830 2.150606 34 H 3.977843 3.295395 3.911182 11.034095 2.194111 35 H 2.727894 5.317447 7.084587 9.207605 2.809715 36 H 4.013344 5.451994 6.765719 10.959742 2.750784 37 H 3.219168 6.383883 7.831070 10.051007 3.485418 38 H 3.790123 2.022814 4.123746 9.716769 1.926986 39 H 5.191696 3.547342 4.890991 11.394917 2.708208 40 H 7.568735 5.763573 5.187621 15.010924 4.704396 41 H 7.498578 5.172826 5.592590 13.845870 4.699421 42 H 6.386844 3.221634 2.148615 13.041066 3.915776 43 H 3.348707 7.281852 8.626944 7.722482 5.747007 44 H 7.239609 2.096557 2.144263 12.325267 4.891237 45 H 4.094909 8.304093 9.957330 5.620079 7.044861 46 H 2.438928 6.065630 8.218502 5.636988 4.838894 47 H 5.828511 9.780626 11.619441 3.483766 8.844222 48 H 4.828559 7.985359 10.187797 3.483556 7.229839 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538416 3.649100 1.392205 3.573095 4.871403 18 C 3.659983 4.400711 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712472 4.803965 2.431742 4.633043 6.126275 21 C 4.793238 2.523257 3.432142 5.994421 5.376860 22 C 3.901948 4.473670 6.137168 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919833 5.544277 6.993922 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641909 8.275841 6.581895 4.716048 27 C 5.193693 5.855530 7.017861 5.293058 4.109099 28 C 7.334744 7.787291 9.377829 7.640359 5.960095 29 C 6.552063 7.126046 8.283796 6.557414 5.490807 30 C 7.512327 8.003232 9.385711 7.633648 6.287952 31 C 8.884029 9.332752 10.683541 8.931517 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015115 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897207 2.125164 3.560892 4.885709 40 H 5.153939 5.039863 3.415770 5.640875 6.466005 41 H 5.587628 5.716929 3.413998 5.323683 6.974751 42 H 4.944646 2.859099 3.758270 6.230447 5.516781 43 H 4.933407 5.329756 7.130528 5.814567 3.485204 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334655 6.773630 8.533647 6.910548 4.843372 46 H 4.539810 5.299977 6.186310 4.506444 3.702073 47 H 8.272116 8.666212 10.353243 8.623416 6.853540 48 H 7.012048 7.590595 8.540720 6.864706 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743588 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081326 2.420966 0.000000 21 C 3.410762 4.182217 6.836630 4.138276 4.804067 22 C 6.631722 7.218613 1.368576 7.985682 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715249 1.466499 9.231321 9.083543 25 C 4.525752 4.135585 7.347431 5.119586 4.766204 26 C 9.090094 9.062552 2.502870 10.451016 10.430051 27 C 8.091891 7.500332 2.474429 9.379243 8.864560 28 C 10.282360 10.051921 3.768526 11.633218 11.429334 29 C 9.407752 8.663027 3.750569 10.676550 10.014250 30 C 10.429469 9.877700 4.258803 11.740393 11.245482 31 C 11.772346 11.092333 5.685475 13.067220 12.447942 32 H 2.762486 3.830825 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631029 5.440120 5.704010 34 H 2.948164 4.200766 4.651190 4.234478 5.202719 35 H 4.557805 3.782429 4.045015 5.573037 4.940563 36 H 3.381295 2.936642 5.318385 4.156243 3.786664 37 H 4.560107 4.568725 4.300795 5.513609 5.517178 38 H 3.949307 2.842514 4.895522 4.994760 4.151074 39 H 3.343298 1.079623 6.517519 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353267 4.695444 7.065883 4.017493 5.210522 43 H 7.544069 8.250245 2.210291 8.889711 9.512423 44 H 5.393287 4.648546 8.085357 5.858486 5.160747 45 H 9.206272 9.448609 2.733142 10.574184 10.794249 46 H 7.338353 6.552777 2.660254 8.577074 7.901335 47 H 11.206769 11.074434 4.640916 12.568373 12.452178 48 H 9.750362 8.750800 4.615148 10.960734 10.063762 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761444 8.801034 0.000000 24 C 7.896408 2.531834 9.738136 0.000000 25 C 2.087146 7.657191 5.202295 8.122610 0.000000 26 C 8.912037 3.017879 11.033328 1.399100 9.211200 27 C 8.141533 3.764935 9.692201 1.398722 8.031994 28 C 9.995371 4.397608 12.129749 2.417551 10.092096 29 C 9.312529 4.943825 10.918386 2.418300 9.024104 30 C 10.181132 5.202204 12.082117 2.792497 10.010498 31 C 11.436405 6.605427 13.347034 4.219189 11.123820 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780974 6.088320 4.662062 3.880037 34 H 2.642336 4.406317 5.187477 5.937526 4.126717 35 H 6.316093 4.846450 5.701641 4.826104 6.494157 36 H 5.972467 5.788611 4.296702 6.344172 6.424796 37 H 6.863822 4.692748 5.909591 5.329497 7.510078 38 H 3.744421 5.590423 5.040341 5.599567 3.221470 39 H 4.668064 7.182955 3.362987 7.318944 4.213307 40 H 4.589983 8.502922 2.156410 9.959658 5.817699 41 H 5.635152 9.353993 2.137023 9.740793 5.274016 42 H 1.077115 6.822365 4.895897 8.238490 3.143558 43 H 7.510342 1.076282 9.768393 2.937898 8.441033 44 H 3.128021 8.504406 5.727345 8.732620 1.077061 45 H 9.000519 2.719316 11.276710 2.156614 9.517909 46 H 7.565254 4.027255 8.792144 2.139464 7.353767 47 H 10.826327 5.055484 13.115514 3.397027 10.980773 48 H 9.686337 5.882193 11.069609 3.398077 9.185556 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798951 6.118260 8.060075 7.492660 8.367447 33 H 5.702876 5.016079 6.812675 6.247285 7.051871 34 H 6.926190 6.456197 8.163866 7.768199 8.539985 35 H 6.178243 4.575594 7.103731 5.757281 6.927357 36 H 7.654001 6.268851 8.694868 7.498358 8.630577 37 H 6.517121 5.458901 7.590492 6.699525 7.673555 38 H 6.893222 5.304898 7.759298 6.383264 7.540518 39 H 8.694845 6.926443 9.576412 7.997114 9.269966 40 H 11.122609 10.213019 12.353198 11.537622 12.547793 41 H 11.112819 9.388768 12.037316 10.458736 11.743650 42 H 9.189152 8.637626 10.351364 9.863705 10.662776 43 H 2.908288 4.307748 4.241276 5.305489 5.281415 44 H 9.824015 8.502559 10.603581 9.387001 10.406304 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370136 3.318767 0.000000 34 H 9.909976 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246006 4.686546 0.000000 36 H 9.899761 2.502486 4.719848 4.512908 1.770738 37 H 8.970881 2.478189 4.894800 4.821658 1.768292 38 H 8.713376 4.021779 2.544921 3.482242 3.454397 39 H 10.416468 4.278498 4.487971 4.651809 3.448745 40 H 13.901058 4.516154 6.118426 4.701617 6.456065 41 H 12.881623 5.766060 6.551629 6.204165 5.486912 42 H 11.964027 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596260 5.166209 5.904583 44 H 11.432372 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834525 5.858973 6.894100 6.664577 46 H 4.584599 5.546140 4.578405 5.999200 3.685721 47 H 2.667720 8.937572 7.673769 8.976734 8.131241 48 H 2.667347 8.015247 6.766839 8.330714 5.952910 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061706 4.609045 2.381088 0.000000 40 H 4.977731 6.181757 5.966491 4.938706 0.000000 41 H 4.436612 6.201639 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337551 4.233849 43 H 6.830305 5.665773 6.565508 8.234414 9.341151 44 H 7.102118 8.264602 3.738352 4.569102 6.585327 45 H 7.989545 6.769653 7.381957 9.192500 11.158732 46 H 5.410870 4.803157 4.449758 5.924770 9.460699 47 H 9.690132 8.521488 8.766993 10.624904 13.251727 48 H 7.718263 7.075715 6.508764 7.981342 11.877497 41 42 43 44 45 41 H 0.000000 42 H 6.127830 0.000000 43 H 10.392871 7.468861 0.000000 44 H 5.468298 4.156283 9.291927 0.000000 45 H 11.550387 9.158359 2.244353 10.207833 0.000000 46 H 8.378443 8.120537 4.776501 7.796967 4.282069 47 H 13.082082 11.137494 4.688856 11.499841 2.448299 48 H 10.402240 10.322537 6.323704 9.440441 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900747 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4064178707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666016694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 189. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1606 751. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000668 -0.000003244 -0.000002047 2 9 0.000000426 -0.000003352 -0.000000739 3 9 0.000000157 0.000000014 -0.000000508 4 8 -0.000000235 0.000001388 0.000000626 5 7 -0.000000354 -0.000001729 0.000002787 6 7 0.000000348 0.000000154 -0.000001415 7 7 -0.000000965 -0.000000135 0.000003977 8 7 -0.000000997 -0.000002054 0.000004984 9 7 -0.000000382 0.000004834 0.000000362 10 6 0.000000059 -0.000000269 0.000000031 11 6 0.000000466 -0.000000619 -0.000001858 12 6 -0.000000170 -0.000001828 0.000001357 13 6 0.000000136 -0.000000189 -0.000000166 14 6 0.000000602 0.000001019 -0.000003090 15 6 0.000000351 -0.000001076 -0.000001673 16 6 0.000000171 -0.000001745 -0.000000526 17 6 -0.000000208 0.000001401 0.000000060 18 6 0.000000410 -0.000000654 -0.000001273 19 6 0.000000176 -0.000001706 -0.000000751 20 6 -0.000000120 0.000001486 0.000000083 21 6 -0.000000663 -0.000002887 0.000003720 22 6 0.000000533 -0.000002477 -0.000001718 23 6 0.000000127 -0.000000043 -0.000000442 24 6 0.000000169 0.000000487 -0.000000952 25 6 -0.000000984 -0.000000660 0.000005221 26 6 0.000000221 -0.000000199 -0.000001081 27 6 -0.000000057 0.000002327 -0.000000529 28 6 0.000000072 0.000000889 -0.000000654 29 6 -0.000000194 0.000003470 -0.000000267 30 6 -0.000000109 0.000002738 -0.000000221 31 6 -0.000000283 0.000003888 0.000000075 32 1 0.000000625 -0.000001818 -0.000002367 33 1 -0.000000254 -0.000001634 0.000001646 34 1 0.000000034 -0.000003176 0.000000812 35 1 0.000000417 0.000002203 -0.000002592 36 1 0.000000590 0.000001332 -0.000003190 37 1 0.000000912 0.000000719 -0.000004419 38 1 -0.000000513 0.000001427 0.000001908 39 1 -0.000000271 0.000002598 0.000000481 40 1 0.000000424 -0.000002917 -0.000001005 41 1 -0.000000224 0.000002757 0.000000261 42 1 -0.000000420 -0.000004238 0.000003159 43 1 0.000000580 -0.000003412 -0.000001707 44 1 -0.000001385 0.000000424 0.000006229 45 1 0.000000406 -0.000001622 -0.000001358 46 1 -0.000000075 0.000002886 -0.000000558 47 1 0.000000127 0.000000349 -0.000000738 48 1 -0.000000340 0.000004893 0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006229 RMS 0.000001824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000031 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -1.23D-11 DEPred=-2.63D-11 R= 4.67D-01 Trust test= 4.67D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-1.41034609D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68930 0.31070 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 -0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 -0.00000 -0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 -0.00000 0.00000 0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 -0.00000 0.00000 -0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 -0.00000 -0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 -0.00000 -0.00000 0.00000 -0.00000 2.55512 R15 2.19126 0.00000 -0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 -0.00000 -0.00000 0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 -0.00000 0.00000 -0.00000 2.91671 R18 2.88451 0.00000 -0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 0.00000 2.06059 R22 2.05697 -0.00000 -0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 -0.00000 -0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 -0.00000 -0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 -0.00000 -0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 -0.00000 0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 -0.00000 0.00000 -0.00000 2.03880 R36 2.61176 -0.00000 -0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 -0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 -0.00000 -0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 -0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 -0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 -0.00000 0.00000 0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 -0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 -0.00000 -0.00000 0.00000 -0.00000 1.86451 A3 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 -0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 -0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 -0.00000 0.00000 -0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 0.00000 -0.00000 0.00000 -0.00000 1.92943 A12 1.92144 0.00000 -0.00000 0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 -0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 -0.00000 0.00000 1.93897 A16 1.94820 0.00000 -0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 -0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 -0.00000 -0.00000 1.92364 A19 1.91278 0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 -0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 -0.00000 -0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 -0.00000 0.00000 1.90167 A23 1.88102 0.00000 -0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 -0.00000 0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 -0.00000 0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 0.00000 2.13826 A28 2.11112 0.00000 -0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 -0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 -0.00000 0.00000 -0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 -0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 0.00000 1.89803 A35 1.89492 0.00000 -0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 -0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 -0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 -0.00000 -0.00000 0.00000 -0.00000 2.12926 A43 2.05995 -0.00000 -0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 0.00000 2.00004 A46 2.07563 -0.00000 -0.00000 0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 -0.00000 0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 -0.00000 0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 -0.00000 0.00000 2.12573 A51 2.06683 0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 -0.00000 -0.00000 0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 -0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 -0.00000 0.00000 2.21586 A57 1.92422 0.00000 -0.00000 0.00000 -0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 0.00000 2.10746 A59 2.25150 -0.00000 -0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 -0.00000 -0.00000 0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 -0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 0.00000 -0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 -0.00000 0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 -0.00000 0.00000 -0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 0.00000 2.07492 A72 2.10901 0.00000 -0.00000 0.00000 -0.00000 2.10901 A73 2.07361 0.00000 -0.00000 0.00000 -0.00000 2.07361 A74 2.10055 -0.00000 0.00000 -0.00000 0.00000 2.10056 A75 2.09043 0.00000 -0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 -0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 -0.00000 -0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 0.00000 -0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 -0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 -0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 -0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 -0.00000 0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 -0.00000 0.00000 -0.00000 0.00567 D2 -3.13052 -0.00000 -0.00000 0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 -0.00000 0.00000 -0.00498 D4 3.13792 0.00000 -0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 -0.00000 0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 -0.00000 0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 -0.00000 0.00000 -0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 -0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 0.00000 0.00000 -0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 -0.00000 0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 -0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 -0.00000 0.00000 0.00000 -0.02084 D17 3.12722 -0.00000 -0.00000 0.00000 -0.00000 3.12722 D18 -3.01607 0.00000 -0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 -0.00000 0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 -0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 -0.00000 0.00000 3.13133 D22 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 0.00000 -0.00000 0.00000 -0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 0.00000 -3.13133 D28 -0.00810 -0.00000 0.00000 -0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 -0.00000 0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 -0.00000 -0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 -0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 0.00000 0.00000 -0.00000 0.00000 -3.04001 D49 0.10128 0.00000 0.00000 -0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 -0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 -0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 -0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 -0.00000 0.00000 2.20358 D54 1.12645 0.00000 -0.00000 0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 -0.00000 0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 -0.00000 0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 -0.00000 0.00000 -0.00000 -1.04232 D58 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D59 1.04740 -0.00000 -0.00000 0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 -0.00000 0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 -0.00000 0.00000 -0.00000 1.07045 D62 -1.02362 0.00000 -0.00000 0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 -0.00000 0.00000 1.84482 D64 -1.29074 0.00000 0.00000 -0.00000 0.00000 -1.29074 D65 -2.27493 0.00000 0.00000 -0.00000 0.00000 -2.27492 D66 0.87270 0.00000 0.00000 -0.00000 0.00000 0.87270 D67 -0.18639 0.00000 0.00000 -0.00000 0.00000 -0.18638 D68 2.96124 0.00000 0.00000 -0.00000 0.00000 2.96124 D69 0.00562 0.00000 -0.00000 0.00000 -0.00000 0.00562 D70 3.13874 0.00000 -0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 -0.00000 0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 -0.00000 0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 -0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 -0.00000 0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 -0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 -0.00000 0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 -0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 -0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 -0.00000 0.00000 0.00087 D82 -3.14062 0.00000 -0.00000 0.00000 0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 -0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 -0.00000 0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 -0.00000 0.00000 0.00024 D89 -3.07005 0.00000 0.00001 0.00000 0.00001 -3.07004 D90 0.07124 0.00000 0.00001 0.00000 0.00001 0.07125 D91 0.07353 0.00000 0.00001 0.00000 0.00001 0.07355 D92 -3.06836 0.00000 0.00001 0.00000 0.00001 -3.06834 D93 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 -0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 0.00000 3.13805 D97 3.13969 -0.00000 -0.00000 0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 -0.00000 0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 -0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 -0.00000 0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 -0.00000 0.00000 0.00230 D104 -3.13390 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 -0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 -0.00000 0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 -0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 -0.00000 0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 -0.00000 0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 -0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 -0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 -0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 -0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 -0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 -0.00000 -0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.765219D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746709 -1.564430 2.599778 2 9 0 -3.557543 -0.955199 1.729968 3 9 0 -6.923254 -0.957184 -1.512644 4 8 0 -0.782796 0.323017 -1.210285 5 7 0 -2.190477 1.985942 0.815540 6 7 0 1.565189 -1.041341 0.233707 7 7 0 -1.982641 2.729250 -0.292319 8 7 0 -3.806297 3.454635 0.810998 9 7 0 8.667005 0.761035 -1.745554 10 6 0 -1.503978 -0.181570 -0.113330 11 6 0 -0.863019 -1.542981 0.272750 12 6 0 -1.380919 0.814006 1.059677 13 6 0 -2.968598 -0.394084 -0.487067 14 6 0 -0.774502 -2.470713 -0.935640 15 6 0 0.493437 -1.360964 0.887046 16 6 0 -3.929607 -0.773106 0.443007 17 6 0 -3.407208 -0.213342 -1.795956 18 6 0 2.658349 -0.932581 1.061959 19 6 0 -5.260547 -0.969039 0.133873 20 6 0 -4.733950 -0.399448 -2.159452 21 6 0 -3.286278 2.421625 1.449544 22 6 0 2.399022 -1.179759 2.382812 23 6 0 -5.637144 -0.774504 -1.182859 24 6 0 3.955752 -0.572924 0.480570 25 6 0 -2.976685 3.597027 -0.247148 26 6 0 5.120962 -0.528711 1.253753 27 6 0 4.036984 -0.265450 -0.881518 28 6 0 6.333023 -0.185296 0.687633 29 6 0 5.244347 0.078586 -1.459335 30 6 0 6.401075 0.120843 -0.675771 31 6 0 7.651090 0.474191 -1.265735 32 1 0 -1.516352 -1.984671 1.025796 33 1 0 -0.338589 1.115786 1.145179 34 1 0 -1.705201 0.377040 1.998917 35 1 0 -0.101484 -2.047683 -1.677021 36 1 0 -1.756169 -2.607084 -1.386159 37 1 0 -0.393832 -3.444386 -0.632698 38 1 0 -1.026782 1.259141 -1.300728 39 1 0 -2.679454 0.074525 -2.539656 40 1 0 -5.971759 -1.258716 0.891671 41 1 0 -5.066921 -0.258363 -3.176677 42 1 0 -3.653715 1.967983 2.354737 43 1 0 3.073733 -1.158484 3.221082 44 1 0 -3.098690 4.356358 -1.001198 45 1 0 5.086037 -0.768837 2.306784 46 1 0 3.137232 -0.299722 -1.477157 47 1 0 7.227841 -0.154805 1.291989 48 1 0 5.298203 0.315206 -2.512084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433319 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518674 4.240064 6.279773 0.000000 5 N 4.941225 3.369771 6.040001 2.975038 0.000000 6 N 2.557699 5.337471 8.666631 3.075650 4.858807 7 N 5.852287 4.488332 6.283999 2.841170 1.350205 8 N 7.008610 4.511432 5.880381 4.799392 2.183564 9 N 9.328494 12.824363 15.686386 9.475079 11.222501 10 C 3.786667 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384906 3.809208 12 C 3.543398 2.883933 6.361716 2.398238 1.445137 13 C 4.970093 2.361557 4.124099 2.411432 2.822548 14 C 3.954062 4.140961 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977139 4.290721 16 C 5.210162 1.351983 3.580555 3.719849 3.282636 17 C 6.197010 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251725 9.921507 4.310580 5.664770 19 C 6.520913 2.334081 2.340032 4.850404 4.315312 20 C 7.351536 4.101266 2.349995 4.127287 4.583658 21 C 5.785901 3.399288 5.780874 4.212631 1.338865 22 C 1.710317 5.996440 10.105887 5.029180 5.791503 23 C 7.462299 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626056 11.066766 5.110337 6.666043 25 C 6.972036 4.996913 6.157737 4.057083 2.083992 26 C 4.692397 8.702018 12.365261 6.453781 7.744201 27 C 4.963132 8.060548 11.000164 4.866689 6.835937 28 C 6.063433 9.975095 13.459789 7.382098 8.796630 29 C 6.277312 9.418791 12.211723 6.037237 8.005603 30 C 6.748423 10.301432 13.394037 7.206565 8.917251 31 C 8.171208 11.689775 14.646545 8.435423 10.172194 32 H 2.788453 2.392097 6.060857 3.295995 4.032917 33 H 3.236863 3.872030 7.397232 2.524681 2.072516 34 H 3.184682 2.297469 6.429563 3.339570 2.055345 35 H 4.386795 4.974478 6.910336 2.510428 5.181398 36 H 4.820707 3.960293 5.425581 3.092552 5.111946 37 H 3.909472 4.667688 7.042288 3.831217 5.900321 38 H 5.131449 4.526937 6.302807 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892294 40 H 6.938941 2.573578 2.603267 5.817683 4.983141 41 H 8.298887 5.180634 2.589078 4.749571 5.408200 42 H 5.648161 2.990749 5.848343 4.863895 2.123798 43 H 2.442509 6.799894 11.062930 6.058438 6.586802 44 H 7.925266 5.990196 6.566779 4.655633 3.121579 45 H 4.421377 8.664809 12.603434 6.928573 7.922138 46 H 4.892390 7.452202 10.082008 3.978146 6.234196 47 H 6.760357 10.823907 14.448642 8.405950 9.670290 48 H 7.097905 9.901170 12.328092 6.218785 8.363299 6 7 8 9 10 6 N 0.000000 7 N 5.203956 0.000000 8 N 7.028508 2.251491 0.000000 9 N 7.589587 10.927064 13.014404 0.000000 10 C 3.206154 2.955339 4.401936 10.344156 0.000000 11 C 2.479790 4.452507 5.824840 10.010165 1.553489 12 C 3.578281 2.420356 3.594054 10.432301 1.543457 13 C 4.636128 3.281044 4.147209 11.760330 1.526419 14 C 2.980710 5.377088 6.881298 10.012103 2.539390 15 C 1.295247 4.924602 6.456274 8.845377 2.526141 16 C 5.505319 4.074049 4.245517 12.877035 2.557949 17 C 5.434137 3.598495 4.517691 12.113570 2.540576 18 C 1.375802 6.064806 7.816796 6.845029 4.389794 19 C 6.826849 4.960207 4.705554 14.159877 3.846171 20 C 6.768929 4.565594 4.953592 13.457476 3.829727 21 C 6.083348 2.197314 1.321087 12.483877 3.520766 22 C 2.309349 6.452569 7.902796 7.752271 4.739252 23 C 7.345166 5.140500 5.021262 14.397333 4.310281 24 C 2.448499 6.838583 8.750989 5.378753 5.505862 25 C 6.509555 1.320303 1.352110 12.077401 4.057655 26 C 3.734542 7.966544 9.785654 4.820136 6.773422 27 C 2.820550 6.749168 8.844246 4.820512 5.594587 28 C 4.865296 8.865955 10.773585 3.501916 7.877826 29 C 4.202003 7.785712 9.923018 3.501749 6.886167 30 C 5.056047 8.788487 10.840437 2.586257 7.930804 31 C 6.448515 9.941911 12.019466 1.159565 9.250585 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018004 2.715249 4.196057 9.464825 2.150606 34 H 3.977842 3.295395 3.911182 11.034092 2.194111 35 H 2.727894 5.317447 7.084587 9.207606 2.809715 36 H 4.013345 5.451994 6.765719 10.959742 2.750785 37 H 3.219169 6.383883 7.831070 10.051009 3.485418 38 H 3.790122 2.022814 4.123746 9.716764 1.926986 39 H 5.191695 3.547343 4.890992 11.394913 2.708208 40 H 7.568735 5.763573 5.187621 15.010922 4.704396 41 H 7.498577 5.172827 5.592591 13.845866 4.699421 42 H 6.386843 3.221634 2.148615 13.041061 3.915776 43 H 3.348707 7.281853 8.626945 7.722482 5.747008 44 H 7.239607 2.096557 2.144263 12.325258 4.891237 45 H 4.094908 8.304105 9.957343 5.620079 7.044865 46 H 2.438928 6.065609 8.218482 5.636988 4.838885 47 H 5.828511 9.780633 11.619449 3.483766 8.844224 48 H 4.828559 7.985340 10.187777 3.483556 7.229832 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838909 4.483978 17 C 3.538415 3.649100 1.392205 3.573095 4.871402 18 C 3.659983 4.400711 5.861058 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816288 20 C 4.712472 4.803966 2.431742 4.633043 6.126274 21 C 4.793238 2.523257 3.432142 5.994421 5.376860 22 C 3.901948 4.473671 6.137168 4.769690 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919832 5.544276 6.993921 5.289854 3.574053 25 C 5.581896 3.464025 3.998323 6.491617 6.157094 26 C 6.148100 6.641913 8.275842 6.581892 4.716048 27 C 5.193693 5.855521 7.017857 5.293062 4.109099 28 C 7.334743 7.787293 9.377829 7.640357 5.960095 29 C 6.552062 7.126038 8.283791 6.557418 5.490807 30 C 7.512327 8.003229 9.385709 7.633649 6.287952 31 C 8.884029 9.332748 10.683538 8.931518 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846963 1.088501 3.443963 4.169268 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676909 3.756160 3.736625 39 H 3.718252 3.897208 2.125164 3.560891 4.885709 40 H 5.153940 5.039863 3.415770 5.640876 6.466005 41 H 5.587628 5.716929 3.413998 5.323682 6.974750 42 H 4.944646 2.859099 3.758270 6.230447 5.516781 43 H 4.933408 5.329757 7.130529 5.814567 3.485205 44 H 6.436099 4.443669 4.779952 7.212145 7.011177 45 H 6.334655 6.773639 8.533650 6.910543 4.843371 46 H 4.539810 5.299963 6.186303 4.506451 3.702073 47 H 8.272115 8.666217 10.353244 8.623413 6.853539 48 H 7.012048 7.590583 8.540713 6.864712 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743587 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410761 4.182217 6.836630 4.138276 4.804067 22 C 6.631723 7.218613 1.368576 7.985683 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887989 7.715248 1.466499 9.231320 9.083542 25 C 4.525752 4.135586 7.347430 5.119586 4.766204 26 C 9.090095 9.062553 2.502870 10.451017 10.430052 27 C 8.091887 7.500327 2.474429 9.379239 8.864556 28 C 10.282361 10.051921 3.768525 11.633219 11.429334 29 C 9.407748 8.663022 3.750569 10.676546 10.014245 30 C 10.429467 9.877698 4.258803 11.740391 11.245479 31 C 11.772344 11.092330 5.685475 13.067218 12.447939 32 H 2.762486 3.830825 4.305384 3.980707 4.797048 33 H 4.117811 4.453457 3.631029 5.440120 5.704010 34 H 2.948164 4.200766 4.651190 4.234478 5.202720 35 H 4.557805 3.782428 4.045015 5.573037 4.940563 36 H 3.381295 2.936642 5.318385 4.156243 3.786664 37 H 4.560108 4.568725 4.300796 5.513609 5.517178 38 H 3.949307 2.842514 4.895522 4.994760 4.151074 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837443 3.391502 1.079592 42 H 3.353267 4.695444 7.065883 4.017493 5.210522 43 H 7.544070 8.250246 2.210291 8.889712 9.512424 44 H 5.393287 4.648546 8.085356 5.858486 5.160748 45 H 9.206276 9.448611 2.733142 10.574187 10.794251 46 H 7.338347 6.552770 2.660254 8.577068 7.901328 47 H 11.206771 11.074435 4.640916 12.568375 12.452179 48 H 9.750357 8.750793 4.615148 10.960729 10.063756 21 22 23 24 25 21 C 0.000000 22 C 6.794379 0.000000 23 C 4.761444 8.801034 0.000000 24 C 7.896406 2.531834 9.738135 0.000000 25 C 2.087146 7.657193 5.202295 8.122607 0.000000 26 C 8.912042 3.017879 11.033328 1.399100 9.211205 27 C 8.141522 3.764935 9.692197 1.398722 8.031980 28 C 9.995374 4.397608 12.129749 2.417551 10.092099 29 C 9.312517 4.943825 10.918381 2.418300 9.024090 30 C 10.181128 5.202204 12.082114 2.792497 10.010492 31 C 11.436400 6.605427 13.347032 4.219189 11.123813 32 H 4.767352 4.221319 4.829450 5.677519 5.908326 33 H 3.238321 3.780975 6.088320 4.662060 3.880037 34 H 2.642336 4.406319 5.187477 5.937525 4.126717 35 H 6.316093 4.846449 5.701641 4.826104 6.494157 36 H 5.972467 5.788611 4.296702 6.344173 6.424796 37 H 6.863822 4.692747 5.909591 5.329498 7.510078 38 H 3.744420 5.590423 5.040341 5.599565 3.221469 39 H 4.668065 7.182955 3.362987 7.318942 4.213308 40 H 4.589983 8.502923 2.156410 9.959658 5.817699 41 H 5.635152 9.353993 2.137022 9.740792 5.274017 42 H 1.077115 6.822367 4.895897 8.238489 3.143558 43 H 7.510344 1.076282 9.768393 2.937898 8.441035 44 H 3.128021 8.504407 5.727345 8.732617 1.077061 45 H 9.000531 2.719317 11.276712 2.156614 9.517921 46 H 7.565235 4.027255 8.792139 2.139464 7.353745 47 H 10.826334 5.055484 13.115515 3.397027 10.980780 48 H 9.686320 5.882192 11.069603 3.398077 9.185535 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404927 2.404263 1.399008 1.397775 0.000000 31 C 3.708798 3.708970 2.447012 2.446711 1.426692 32 H 6.798950 6.118260 8.060075 7.492661 8.367447 33 H 5.702881 5.016069 6.812677 6.247276 7.051868 34 H 6.926194 6.456190 8.163868 7.768192 8.539983 35 H 6.178241 4.575598 7.103729 5.757284 6.927357 36 H 7.653999 6.268854 8.694867 7.498360 8.630577 37 H 6.517117 5.458908 7.590489 6.699532 7.673557 38 H 6.893225 5.304888 7.759299 6.383254 7.540514 39 H 8.694845 6.926438 9.576411 7.997108 9.269963 40 H 11.122610 10.213016 12.353199 11.537619 12.547791 41 H 11.112819 9.388763 12.037315 10.458731 11.743647 42 H 9.189157 8.637617 10.351367 9.863695 10.662772 43 H 2.908289 4.307747 4.241277 5.305489 5.281415 44 H 9.824020 8.502545 10.603584 9.386985 10.406297 45 H 1.080627 3.393992 2.125358 3.863527 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370132 3.318767 0.000000 34 H 9.909973 2.561310 1.772637 0.000000 35 H 8.162806 3.051400 4.246006 4.686546 0.000000 36 H 9.899761 2.502486 4.719848 4.512908 1.770738 37 H 8.970884 2.478189 4.894800 4.821658 1.768292 38 H 8.713371 4.021779 2.544921 3.482242 3.454397 39 H 10.416465 4.278498 4.487972 4.651810 3.448744 40 H 13.901056 4.516154 6.118425 4.701617 6.456065 41 H 12.881620 5.766060 6.551630 6.204165 5.486911 42 H 11.964023 4.685924 3.630335 2.540554 6.708129 43 H 6.614329 5.154682 4.596261 5.166211 5.904582 44 H 11.432364 6.842597 4.767221 5.174695 7.102937 45 H 4.570285 6.834524 5.858984 6.894108 6.664572 46 H 4.584599 5.546140 4.578389 5.999188 3.685729 47 H 2.667720 8.937572 7.673774 8.976739 8.131237 48 H 2.667347 8.015247 6.766825 8.330704 5.952915 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061705 4.609045 2.381088 0.000000 40 H 4.977731 6.181757 5.966491 4.938706 0.000000 41 H 4.436611 6.201639 4.705818 2.493313 4.286128 42 H 6.206950 6.988945 4.556935 5.337551 4.233849 43 H 6.830305 5.665772 6.565508 8.234414 9.341152 44 H 7.102118 8.264602 3.738351 4.569103 6.585327 45 H 7.989541 6.769644 7.381964 9.192502 11.158735 46 H 5.410876 4.803169 4.449741 5.924762 9.460694 47 H 9.690128 8.521483 8.766997 10.624904 13.251729 48 H 7.718267 7.075725 6.508751 7.981334 11.877492 41 42 43 44 45 41 H 0.000000 42 H 6.127831 0.000000 43 H 10.392871 7.468863 0.000000 44 H 5.468299 4.156283 9.291928 0.000000 45 H 11.550388 9.158370 2.244355 10.207846 0.000000 46 H 8.378437 8.120521 4.776500 7.796944 4.282069 47 H 13.082082 11.137501 4.688858 11.499849 2.448299 48 H 10.402233 10.322522 6.323703 9.440418 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900745 0.0620330 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065025760 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3666863743 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1458 487. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3510. Iteration 1 A^-1*A deviation from orthogonality is 4.91D-15 for 1458 487. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000654 -0.000003254 -0.000002025 2 9 0.000000404 -0.000003340 -0.000000821 3 9 0.000000114 0.000000008 -0.000000525 4 8 -0.000000233 0.000001380 0.000000631 5 7 -0.000000510 -0.000001730 0.000002959 6 7 0.000000281 0.000000133 -0.000001405 7 7 -0.000000851 -0.000000187 0.000003954 8 7 -0.000000941 -0.000002171 0.000005052 9 7 -0.000000349 0.000004838 0.000000348 10 6 0.000000016 -0.000000293 0.000000026 11 6 0.000000446 -0.000000614 -0.000001837 12 6 -0.000000173 -0.000001813 0.000001339 13 6 0.000000046 -0.000000214 -0.000000132 14 6 0.000000603 0.000001014 -0.000003090 15 6 0.000000444 -0.000001046 -0.000001722 16 6 0.000000234 -0.000001732 -0.000000552 17 6 -0.000000127 0.000001402 0.000000155 18 6 0.000000328 -0.000000654 -0.000001342 19 6 0.000000264 -0.000001706 -0.000000688 20 6 -0.000000105 0.000001503 0.000000024 21 6 -0.000000605 -0.000002894 0.000003658 22 6 0.000000520 -0.000002491 -0.000001648 23 6 0.000000089 -0.000000058 -0.000000403 24 6 0.000000170 0.000000497 -0.000000991 25 6 -0.000001101 -0.000000543 0.000005199 26 6 0.000000284 -0.000000181 -0.000001033 27 6 -0.000000005 0.000002341 -0.000000615 28 6 0.000000107 0.000000943 -0.000000795 29 6 -0.000000077 0.000003452 -0.000000178 30 6 -0.000000057 0.000002759 -0.000000300 31 6 -0.000000517 0.000003826 0.000000189 32 1 0.000000640 -0.000001810 -0.000002380 33 1 -0.000000251 -0.000001629 0.000001648 34 1 0.000000040 -0.000003161 0.000000785 35 1 0.000000415 0.000002200 -0.000002590 36 1 0.000000601 0.000001333 -0.000003185 37 1 0.000000911 0.000000723 -0.000004423 38 1 -0.000000507 0.000001430 0.000001900 39 1 -0.000000275 0.000002605 0.000000471 40 1 0.000000416 -0.000002921 -0.000001012 41 1 -0.000000238 0.000002763 0.000000239 42 1 -0.000000389 -0.000004203 0.000003087 43 1 0.000000599 -0.000003409 -0.000001680 44 1 -0.000001374 0.000000428 0.000006216 45 1 0.000000392 -0.000001603 -0.000001330 46 1 -0.000000082 0.000002857 -0.000000552 47 1 0.000000103 0.000000368 -0.000000722 48 1 -0.000000354 0.000004855 0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006216 RMS 0.000001822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000021 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 1.14D-11 DEPred=-3.77D-12 R=-3.02D+00 Trust test=-3.02D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-6.35961905D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 -0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 -0.00000 0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 -0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 -0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 -0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 -0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 -0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12573 0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 -0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 -0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 0.00000 0.00000 0.00000 0.00000 2.07361 A74 2.10056 0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13147 D13 1.97096 -0.00000 0.00000 -0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 0.00000 -0.00000 -0.00000 -2.23646 D15 -0.16932 -0.00000 0.00000 -0.00000 -0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 -0.00000 0.00000 0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00384 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 -0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95881 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04001 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04232 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07045 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84482 -0.00000 0.00000 -0.00001 -0.00001 1.84482 D64 -1.29074 -0.00000 0.00000 -0.00000 -0.00000 -1.29074 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87270 -0.00000 0.00000 -0.00000 -0.00000 0.87270 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96124 -0.00000 0.00000 -0.00000 -0.00000 2.96124 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13576 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07004 -0.00000 0.00000 -0.00003 -0.00003 -3.07007 D90 0.07125 -0.00000 0.00000 -0.00003 -0.00003 0.07122 D91 0.07355 -0.00000 0.00000 -0.00003 -0.00003 0.07351 D92 -3.06834 -0.00000 0.00000 -0.00003 -0.00003 -3.06838 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.199116D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564429 2.599772 2 9 0 -3.557542 -0.955209 1.729965 3 9 0 -6.923255 -0.957181 -1.512645 4 8 0 -0.782798 0.323025 -1.210283 5 7 0 -2.190480 1.985940 0.815549 6 7 0 1.565190 -1.041341 0.233702 7 7 0 -1.982644 2.729253 -0.292307 8 7 0 -3.806303 3.454630 0.811011 9 7 0 8.667013 0.761020 -1.745552 10 6 0 -1.503979 -0.181567 -0.113330 11 6 0 -0.863018 -1.542980 0.272744 12 6 0 -1.380921 0.814004 1.059681 13 6 0 -2.968599 -0.394081 -0.487068 14 6 0 -0.774500 -2.470705 -0.935651 15 6 0 0.493437 -1.360963 0.887040 16 6 0 -3.929607 -0.773110 0.443005 17 6 0 -3.407211 -0.213333 -1.795955 18 6 0 2.658350 -0.932580 1.061955 19 6 0 -5.260547 -0.969043 0.133871 20 6 0 -4.733953 -0.399439 -2.159451 21 6 0 -3.286282 2.421618 1.449554 22 6 0 2.399021 -1.179756 2.382808 23 6 0 -5.637145 -0.774501 -1.182859 24 6 0 3.955753 -0.572924 0.480568 25 6 0 -2.976691 3.597028 -0.247133 26 6 0 5.120956 -0.528674 1.253760 27 6 0 4.036995 -0.265490 -0.881529 28 6 0 6.333019 -0.185263 0.687642 29 6 0 5.244361 0.078542 -1.459345 30 6 0 6.401080 0.120835 -0.675771 31 6 0 7.651096 0.474180 -1.265734 32 1 0 -1.516351 -1.984674 1.025787 33 1 0 -0.338591 1.115784 1.145185 34 1 0 -1.705203 0.377033 1.998919 35 1 0 -0.101483 -2.047672 -1.677030 36 1 0 -1.756167 -2.607076 -1.386170 37 1 0 -0.393830 -3.444380 -0.632713 38 1 0 -1.026785 1.259149 -1.300722 39 1 0 -2.679457 0.074540 -2.539654 40 1 0 -5.971758 -1.258726 0.891668 41 1 0 -5.066924 -0.258348 -3.176675 42 1 0 -3.653719 1.967972 2.354745 43 1 0 3.073731 -1.158484 3.221078 44 1 0 -3.098696 4.356361 -1.001180 45 1 0 5.086023 -0.768766 2.306799 46 1 0 3.137250 -0.299790 -1.477175 47 1 0 7.227830 -0.154743 1.292005 48 1 0 5.298223 0.315131 -2.512101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433315 0.000000 3 F 8.724050 4.673601 0.000000 4 O 4.518672 4.240064 6.279774 0.000000 5 N 4.941219 3.369774 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075652 4.858810 7 N 5.852281 4.488335 6.284000 2.841170 1.350205 8 N 7.008604 4.511434 5.880378 4.799392 2.183564 9 N 9.328494 12.824368 15.686393 9.475088 11.222515 10 C 3.786664 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344860 2.384906 3.809208 12 C 3.543392 2.883934 6.361715 2.398238 1.445137 13 C 4.970091 2.361557 4.124099 2.411433 2.822548 14 C 3.954064 4.140960 6.358526 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210158 1.351983 3.580555 3.719849 3.282637 17 C 6.197008 3.606257 3.605016 2.741939 3.624526 18 C 2.533473 6.251724 9.921508 4.310581 5.664771 19 C 6.520910 2.334081 2.340032 4.850404 4.315313 20 C 7.351534 4.101266 2.349995 4.127287 4.583657 21 C 5.785895 3.399291 5.780872 4.212631 1.338865 22 C 1.710317 5.996437 10.105885 5.029178 5.791499 23 C 7.462296 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626056 11.066769 5.110340 6.666047 25 C 6.972030 4.996915 6.157736 4.057082 2.083992 26 C 4.692396 8.702012 12.365259 6.453775 7.744186 27 C 4.963133 8.060558 11.000173 4.866707 6.835968 28 C 6.063432 9.975091 13.459789 7.382095 8.796620 29 C 6.277313 9.418801 12.211733 6.037255 8.005633 30 C 6.748423 10.301436 13.394042 7.206573 8.917262 31 C 8.171208 11.689778 14.646551 8.435431 10.172206 32 H 2.788453 2.392096 6.060857 3.295995 4.032918 33 H 3.236857 3.872031 7.397232 2.524681 2.072516 34 H 3.184677 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974478 6.910338 2.510428 5.181398 36 H 4.820709 3.960292 5.425582 3.092551 5.111946 37 H 3.909476 4.667686 7.042288 3.831217 5.900321 38 H 5.131444 4.526938 6.302808 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329440 3.892292 40 H 6.938938 2.573578 2.603267 5.817683 4.983143 41 H 8.298886 5.180634 2.589078 4.749571 5.408199 42 H 5.648155 2.990751 5.848341 4.863894 2.123798 43 H 2.442509 6.799891 11.062928 6.058436 6.586797 44 H 7.925260 5.990198 6.566779 4.655632 3.121579 45 H 4.421376 8.664797 12.603428 6.928560 7.922104 46 H 4.892392 7.452218 10.082022 3.978179 6.234248 47 H 6.760356 10.823899 14.448639 8.405943 9.670269 48 H 7.097907 9.901184 12.328107 6.218811 8.363344 6 7 8 9 10 6 N 0.000000 7 N 5.203960 0.000000 8 N 7.028512 2.251491 0.000000 9 N 7.589588 10.927080 13.014422 0.000000 10 C 3.206157 2.955339 4.401935 10.344162 0.000000 11 C 2.479791 4.452507 5.824840 10.010166 1.553489 12 C 3.578284 2.420356 3.594054 10.432311 1.543457 13 C 4.636130 3.281045 4.147208 11.760337 1.526419 14 C 2.980708 5.377088 6.881297 10.012101 2.539390 15 C 1.295247 4.924602 6.456274 8.845377 2.526141 16 C 5.505320 4.074051 4.245517 12.877041 2.557949 17 C 5.434140 3.598494 4.517687 12.113579 2.540576 18 C 1.375802 6.064806 7.816797 6.845029 4.389794 19 C 6.826850 4.960209 4.705553 14.159883 3.846171 20 C 6.768931 4.565593 4.953587 13.457484 3.829727 21 C 6.083352 2.197314 1.321087 12.483892 3.520765 22 C 2.309349 6.452564 7.902792 7.752271 4.739250 23 C 7.345167 5.140501 5.021260 14.397340 4.310282 24 C 2.448499 6.838588 8.750994 5.378753 5.505865 25 C 6.509558 1.320303 1.352110 12.077419 4.057655 26 C 3.734543 7.966527 9.785637 4.820136 6.773417 27 C 2.820550 6.749202 8.844281 4.820511 5.594601 28 C 4.865297 8.865944 10.773574 3.501916 7.877823 29 C 4.202004 7.785747 9.923054 3.501749 6.886181 30 C 5.056048 8.788499 10.840451 2.586257 7.930809 31 C 6.448516 9.941925 12.019482 1.159565 9.250591 32 H 3.318610 4.916900 5.905593 10.905047 2.132824 33 H 3.018008 2.715248 4.196057 9.464836 2.150606 34 H 3.977845 3.295395 3.911182 11.034101 2.194111 35 H 2.727893 5.317447 7.084587 9.207604 2.809715 36 H 4.013344 5.451994 6.765718 10.959741 2.750784 37 H 3.219167 6.383883 7.831070 10.051004 3.485418 38 H 3.790125 2.022814 4.123745 9.716776 1.926986 39 H 5.191698 3.547340 4.890987 11.394922 2.708208 40 H 7.568736 5.763575 5.187622 15.010927 4.704396 41 H 7.498579 5.172826 5.592586 13.845875 4.699421 42 H 6.386847 3.221634 2.148615 13.041075 3.915776 43 H 3.348707 7.281848 8.626941 7.722481 5.747006 44 H 7.239610 2.096557 2.144263 12.325279 4.891236 45 H 4.094910 8.304068 9.957305 5.620079 7.044853 46 H 2.438928 6.065668 8.218539 5.636988 4.838910 47 H 5.828512 9.780609 11.619424 3.483766 8.844217 48 H 4.828559 7.985393 10.187832 3.483556 7.229852 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500153 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838908 4.483978 17 C 3.538416 3.649099 1.392205 3.573096 4.871403 18 C 3.659983 4.400712 5.861058 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850101 5.816287 20 C 4.712472 4.803965 2.431742 4.633044 6.126275 21 C 4.793238 2.523257 3.432140 5.994421 5.376860 22 C 3.901948 4.473668 6.137167 4.769691 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919833 5.544279 6.993923 5.289854 3.574054 25 C 5.581896 3.464025 3.998323 6.491616 6.157094 26 C 6.148101 6.641901 8.275838 6.581900 4.716049 27 C 5.193693 5.855545 7.017869 5.293051 4.109099 28 C 7.334745 7.787285 9.377827 7.640363 5.960096 29 C 6.552063 7.126061 8.283803 6.557408 5.490807 30 C 7.512328 8.003237 9.385714 7.633647 6.287952 31 C 8.884030 9.332758 10.683545 8.931516 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517205 1.086993 2.720286 36 H 2.163796 4.222177 2.678754 1.088685 3.432346 37 H 2.157618 4.687470 3.994368 1.088450 2.727182 38 H 3.217847 2.427976 2.676909 3.756160 3.736624 39 H 3.718253 3.897207 2.125164 3.560893 4.885710 40 H 5.153939 5.039863 3.415770 5.640875 6.466005 41 H 5.587629 5.716928 3.413998 5.323684 6.974751 42 H 4.944646 2.859099 3.758269 6.230447 5.516781 43 H 4.933407 5.329753 7.130527 5.814568 3.485204 44 H 6.436098 4.443669 4.779952 7.212144 7.011176 45 H 6.334657 6.773613 8.533640 6.910558 4.843373 46 H 4.539811 5.300004 6.186323 4.506430 3.702073 47 H 8.272117 8.666201 10.353239 8.623423 6.853540 48 H 7.012049 7.590617 8.540731 6.864696 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410762 4.182214 6.836631 4.138276 4.804064 22 C 6.631721 7.218612 1.368576 7.985681 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887990 7.715251 1.466499 9.231322 9.083545 25 C 4.525753 4.135583 7.347430 5.119587 4.766201 26 C 9.090091 9.062551 2.502870 10.451013 10.430050 27 C 8.091898 7.500339 2.474430 9.379249 8.864567 28 C 10.282358 10.051921 3.768526 11.633217 11.429334 29 C 9.407758 8.663035 3.750569 10.676556 10.014257 30 C 10.429472 9.877704 4.258803 11.740396 11.245486 31 C 11.772349 11.092338 5.685475 13.067223 12.447947 32 H 2.762486 3.830826 4.305384 3.980707 4.797049 33 H 4.117811 4.453457 3.631030 5.440121 5.704009 34 H 2.948164 4.200766 4.651191 4.234478 5.202719 35 H 4.557805 3.782430 4.045015 5.573037 4.940565 36 H 3.381294 2.936643 5.318385 4.156242 3.786665 37 H 4.560106 4.568726 4.300796 5.513608 5.517179 38 H 3.949308 2.842514 4.895522 4.994761 4.151075 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353267 4.695441 7.065884 4.017492 5.210519 43 H 7.544067 8.250245 2.210291 8.889709 9.512422 44 H 5.393288 4.648543 8.085357 5.858487 5.160745 45 H 9.206266 9.448604 2.733143 10.574178 10.794245 46 H 7.338364 6.552790 2.660254 8.577083 7.901346 47 H 11.206765 11.074431 4.640916 12.568370 12.452176 48 H 9.750372 8.750812 4.615148 10.960743 10.063773 21 22 23 24 25 21 C 0.000000 22 C 6.794375 0.000000 23 C 4.761442 8.801033 0.000000 24 C 7.896411 2.531834 9.738138 0.000000 25 C 2.087146 7.657188 5.202294 8.122612 0.000000 26 C 8.912026 3.017878 11.033326 1.399100 9.211187 27 C 8.141553 3.764936 9.692207 1.398722 8.032016 28 C 9.995364 4.397607 12.129748 2.417551 10.092087 29 C 9.312549 4.943826 10.918392 2.418300 9.024128 30 C 10.181139 5.202204 12.082120 2.792497 10.010506 31 C 11.436413 6.605426 13.347038 4.219189 11.123829 32 H 4.767352 4.221319 4.829450 5.677519 5.908325 33 H 3.238321 3.780971 6.088320 4.662065 3.880037 34 H 2.642337 4.406315 5.187477 5.937528 4.126717 35 H 6.316093 4.846450 5.701642 4.826104 6.494156 36 H 5.972466 5.788612 4.296703 6.344172 6.424794 37 H 6.863822 4.692751 5.909591 5.329496 7.510078 38 H 3.744420 5.590420 5.040341 5.599569 3.221469 39 H 4.668061 7.182955 3.362987 7.318946 4.213303 40 H 4.589983 8.502921 2.156410 9.959659 5.817700 41 H 5.635149 9.353993 2.137023 9.740795 5.274013 42 H 1.077115 6.822364 4.895895 8.238493 3.143558 43 H 7.510340 1.076282 9.768392 2.937898 8.441030 44 H 3.128021 8.504403 5.727345 8.732622 1.077061 45 H 9.000496 2.719315 11.276705 2.156614 9.517882 46 H 7.565287 4.027257 8.792154 2.139464 7.353806 47 H 10.826311 5.055482 13.115511 3.397027 10.980755 48 H 9.686368 5.882193 11.069619 3.398077 9.185593 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798952 6.118259 8.060076 7.492660 8.367447 33 H 5.702866 5.016098 6.812668 6.247303 7.051877 34 H 6.926183 6.456210 8.163861 7.768212 8.539989 35 H 6.178248 4.575587 7.103735 5.757275 6.927356 36 H 7.654006 6.268845 8.694872 7.498352 8.630576 37 H 6.517130 5.458888 7.590499 6.699514 7.673553 38 H 6.893214 5.304914 7.759293 6.383280 7.540524 39 H 8.694844 6.926452 9.576412 7.997123 9.269971 40 H 11.122607 10.213025 12.353197 11.537628 12.547795 41 H 11.112818 9.388775 12.037316 10.458743 11.743654 42 H 9.189142 8.637645 10.351357 9.863724 10.662782 43 H 2.908286 4.307749 4.241275 5.305490 5.281414 44 H 9.824001 8.502583 10.603571 9.387026 10.406311 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399933 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370143 3.318767 0.000000 34 H 9.909981 2.561310 1.772637 0.000000 35 H 8.162805 3.051400 4.246007 4.686546 0.000000 36 H 9.899760 2.502486 4.719848 4.512908 1.770738 37 H 8.970879 2.478189 4.894801 4.821658 1.768292 38 H 8.713382 4.021779 2.544921 3.482242 3.454397 39 H 10.416474 4.278499 4.487971 4.651809 3.448747 40 H 13.901061 4.516153 6.118426 4.701617 6.456065 41 H 12.881628 5.766061 6.551629 6.204164 5.486914 42 H 11.964035 4.685924 3.630336 2.540554 6.708129 43 H 6.614328 5.154682 4.596257 5.166207 5.904583 44 H 11.432382 6.842597 4.767221 5.174695 7.102936 45 H 4.570285 6.834527 5.858952 6.894084 6.664586 46 H 4.584599 5.546139 4.578438 5.999222 3.685705 47 H 2.667719 8.937573 7.673756 8.976725 8.131247 48 H 2.667347 8.015246 6.766864 8.330733 5.952899 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935351 4.792708 0.000000 39 H 3.061707 4.609047 2.381088 0.000000 40 H 4.977730 6.181755 5.966492 4.938706 0.000000 41 H 4.436613 6.201641 4.705818 2.493312 4.286128 42 H 6.206949 6.988944 4.556935 5.337548 4.233849 43 H 6.830306 5.665776 6.565505 8.234413 9.341149 44 H 7.102116 8.264601 3.738351 4.569099 6.585329 45 H 7.989554 6.769670 7.381942 9.192495 11.158726 46 H 5.410858 4.803133 4.449788 5.924784 9.460708 47 H 9.690138 8.521500 8.766983 10.624901 13.251723 48 H 7.718254 7.075697 6.508789 7.981355 11.877505 41 42 43 44 45 41 H 0.000000 42 H 6.127827 0.000000 43 H 10.392871 7.468859 0.000000 44 H 5.468295 4.156283 9.291923 0.000000 45 H 11.550383 9.158337 2.244350 10.207805 0.000000 46 H 8.378454 8.120568 4.776503 7.797008 4.282069 47 H 13.082080 11.137479 4.688854 11.499822 2.448299 48 H 10.402250 10.322565 6.323705 9.440481 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900749 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4063061881 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664899864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3449 797. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3634 238. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000651 -0.000003186 -0.000002016 2 9 0.000000396 -0.000003340 -0.000000834 3 9 0.000000091 0.000000008 -0.000000541 4 8 -0.000000230 0.000001400 0.000000611 5 7 -0.000000637 -0.000001688 0.000003029 6 7 0.000000271 0.000000160 -0.000001413 7 7 -0.000000873 -0.000000249 0.000003888 8 7 -0.000000944 -0.000002242 0.000005116 9 7 -0.000000449 0.000004816 0.000000392 10 6 -0.000000003 -0.000000295 0.000000051 11 6 0.000000453 -0.000000654 -0.000001873 12 6 -0.000000132 -0.000001819 0.000001367 13 6 0.000000032 -0.000000218 -0.000000116 14 6 0.000000594 0.000001027 -0.000003079 15 6 0.000000475 -0.000001083 -0.000001725 16 6 0.000000270 -0.000001713 -0.000000555 17 6 -0.000000115 0.000001400 0.000000158 18 6 0.000000326 -0.000000635 -0.000001329 19 6 0.000000239 -0.000001705 -0.000000706 20 6 -0.000000093 0.000001505 0.000000005 21 6 -0.000000554 -0.000002929 0.000003660 22 6 0.000000520 -0.000002544 -0.000001628 23 6 0.000000112 -0.000000065 -0.000000352 24 6 0.000000192 0.000000508 -0.000001004 25 6 -0.000001039 -0.000000458 0.000005166 26 6 0.000000229 -0.000000210 -0.000001007 27 6 -0.000000042 0.000002340 -0.000000578 28 6 0.000000066 0.000000891 -0.000000654 29 6 -0.000000206 0.000003459 -0.000000237 30 6 -0.000000141 0.000002748 -0.000000287 31 6 -0.000000156 0.000003917 0.000000026 32 1 0.000000631 -0.000001814 -0.000002366 33 1 -0.000000240 -0.000001633 0.000001647 34 1 0.000000040 -0.000003161 0.000000780 35 1 0.000000408 0.000002199 -0.000002584 36 1 0.000000601 0.000001330 -0.000003188 37 1 0.000000912 0.000000723 -0.000004425 38 1 -0.000000506 0.000001434 0.000001892 39 1 -0.000000273 0.000002603 0.000000465 40 1 0.000000424 -0.000002918 -0.000001010 41 1 -0.000000241 0.000002760 0.000000239 42 1 -0.000000387 -0.000004190 0.000003039 43 1 0.000000593 -0.000003419 -0.000001698 44 1 -0.000001385 0.000000450 0.000006195 45 1 0.000000396 -0.000001620 -0.000001352 46 1 -0.000000082 0.000002875 -0.000000543 47 1 0.000000150 0.000000352 -0.000000712 48 1 -0.000000344 0.000004882 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000020 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -1.00D-11 DEPred=-4.20D-12 R= 2.38D+00 Trust test= 2.38D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-7.84089786D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 -0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 -0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 -0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 -0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 -0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00567 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13792 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00000 0.00000 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13147 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00000 0.00000 1.97096 D14 -2.23646 -0.00000 0.00000 0.00000 0.00000 -2.23646 D15 -0.16932 0.00000 0.00000 0.00000 0.00000 -0.16932 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00000 -0.00000 -3.01608 D19 0.13198 -0.00000 0.00000 -0.00000 -0.00000 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95881 0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10128 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12645 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11334 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84482 0.00000 0.00000 0.00001 0.00001 1.84482 D64 -1.29074 0.00000 0.00000 0.00001 0.00001 -1.29074 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87270 0.00000 0.00000 0.00001 0.00001 0.87270 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96124 0.00000 0.00000 0.00001 0.00001 2.96124 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 -0.00000 0.00000 -0.00000 -0.00000 0.00756 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07007 0.00000 0.00000 0.00003 0.00003 -3.07004 D90 0.07122 0.00000 0.00000 0.00003 0.00003 0.07126 D91 0.07351 0.00000 0.00000 0.00003 0.00003 0.07355 D92 -3.06838 0.00000 0.00000 0.00003 0.00003 -3.06834 D93 -3.14132 -0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 -0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00000 0.00000 0.00739 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00000 0.00000 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 -0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.864165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564432 2.599777 2 9 0 -3.557542 -0.955197 1.729968 3 9 0 -6.923254 -0.957184 -1.512642 4 8 0 -0.782797 0.323016 -1.210287 5 7 0 -2.190476 1.985942 0.815538 6 7 0 1.565189 -1.041341 0.233707 7 7 0 -1.982641 2.729249 -0.292322 8 7 0 -3.806293 3.454637 0.810999 9 7 0 8.667004 0.761038 -1.745553 10 6 0 -1.503977 -0.181570 -0.113331 11 6 0 -0.863019 -1.542982 0.272750 12 6 0 -1.380918 0.814006 1.059675 13 6 0 -2.968598 -0.394084 -0.487067 14 6 0 -0.774503 -2.470714 -0.935640 15 6 0 0.493436 -1.360964 0.887045 16 6 0 -3.929607 -0.773105 0.443007 17 6 0 -3.407209 -0.213344 -1.795956 18 6 0 2.658349 -0.932582 1.061959 19 6 0 -5.260547 -0.969038 0.133874 20 6 0 -4.733951 -0.399450 -2.159452 21 6 0 -3.286275 2.421627 1.449544 22 6 0 2.399021 -1.179761 2.382812 23 6 0 -5.637144 -0.774503 -1.182858 24 6 0 3.955751 -0.572924 0.480571 25 6 0 -2.976684 3.597027 -0.247149 26 6 0 5.120962 -0.528713 1.253753 27 6 0 4.036983 -0.265448 -0.881517 28 6 0 6.333023 -0.185297 0.687634 29 6 0 5.244347 0.078589 -1.459333 30 6 0 6.401074 0.120845 -0.675770 31 6 0 7.651089 0.474194 -1.265733 32 1 0 -1.516353 -1.984671 1.025795 33 1 0 -0.338588 1.115785 1.145177 34 1 0 -1.705200 0.377040 1.998916 35 1 0 -0.101485 -2.047685 -1.677022 36 1 0 -1.756170 -2.607086 -1.386159 37 1 0 -0.393833 -3.444387 -0.632698 38 1 0 -1.026783 1.259139 -1.300730 39 1 0 -2.679455 0.074522 -2.539657 40 1 0 -5.971759 -1.258714 0.891673 41 1 0 -5.066922 -0.258366 -3.176676 42 1 0 -3.653711 1.967986 2.354739 43 1 0 3.073733 -1.158488 3.221082 44 1 0 -3.098689 4.356358 -1.001199 45 1 0 5.086037 -0.768841 2.306784 46 1 0 3.137231 -0.299719 -1.477155 47 1 0 7.227841 -0.154807 1.291990 48 1 0 5.298202 0.315212 -2.512082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433318 0.000000 3 F 8.724052 4.673601 0.000000 4 O 4.518676 4.240064 6.279773 0.000000 5 N 4.941226 3.369770 6.040000 2.975038 0.000000 6 N 2.557699 5.337471 8.666631 3.075650 4.858805 7 N 5.852288 4.488330 6.283997 2.841170 1.350205 8 N 7.008609 4.511432 5.880384 4.799394 2.183564 9 N 9.328493 12.824362 15.686386 9.475079 11.222498 10 C 3.786667 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384907 3.809208 12 C 3.543398 2.883932 6.361716 2.398238 1.445137 13 C 4.970093 2.361557 4.124099 2.411432 2.822548 14 C 3.954062 4.140962 6.358526 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977140 4.290720 16 C 5.210161 1.351983 3.580555 3.719849 3.282635 17 C 6.197010 3.606257 3.605016 2.741939 3.624527 18 C 2.533473 6.251724 9.921507 4.310581 5.664769 19 C 6.520912 2.334081 2.340032 4.850404 4.315311 20 C 7.351535 4.101266 2.349995 4.127286 4.583658 21 C 5.785901 3.399288 5.780876 4.212632 1.338865 22 C 1.710317 5.996439 10.105886 5.029181 5.791503 23 C 7.462298 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626055 11.066766 5.110337 6.666041 25 C 6.972037 4.996912 6.157737 4.057084 2.083992 26 C 4.692397 8.702017 12.365261 6.453781 7.744200 27 C 4.963132 8.060547 11.000164 4.866688 6.835934 28 C 6.063433 9.975093 13.459789 7.382098 8.796629 29 C 6.277312 9.418790 12.211723 6.037237 8.005600 30 C 6.748423 10.301431 13.394037 7.206565 8.917248 31 C 8.171208 11.689773 14.646545 8.435422 10.172191 32 H 2.788452 2.392098 6.060857 3.295995 4.032917 33 H 3.236865 3.872030 7.397232 2.524681 2.072517 34 H 3.184682 2.297468 6.429564 3.339570 2.055345 35 H 4.386795 4.974479 6.910336 2.510427 5.181398 36 H 4.820707 3.960294 5.425582 3.092552 5.111946 37 H 3.909471 4.667689 7.042289 3.831217 5.900321 38 H 5.131450 4.526937 6.302806 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892295 40 H 6.938939 2.573578 2.603267 5.817683 4.983140 41 H 8.298887 5.180633 2.589078 4.749571 5.408201 42 H 5.648160 2.990750 5.848347 4.863896 2.123798 43 H 2.442509 6.799893 11.062930 6.058440 6.586803 44 H 7.925267 5.990195 6.566779 4.655634 3.121579 45 H 4.421377 8.664808 12.603434 6.928574 7.922138 46 H 4.892390 7.452200 10.082008 3.978145 6.234192 47 H 6.760357 10.823906 14.448642 8.405951 9.670290 48 H 7.097905 9.901168 12.328092 6.218784 8.363294 6 7 8 9 10 6 N 0.000000 7 N 5.203956 0.000000 8 N 7.028507 2.251491 0.000000 9 N 7.589587 10.927062 13.014399 0.000000 10 C 3.206154 2.955338 4.401937 10.344154 0.000000 11 C 2.479790 4.452507 5.824841 10.010165 1.553489 12 C 3.578279 2.420356 3.594054 10.432298 1.543457 13 C 4.636128 3.281043 4.147212 11.760329 1.526419 14 C 2.980710 5.377087 6.881300 10.012104 2.539390 15 C 1.295247 4.924603 6.456274 8.845376 2.526140 16 C 5.505319 4.074047 4.245518 12.877034 2.557949 17 C 5.434137 3.598494 4.517695 12.113570 2.540576 18 C 1.375802 6.064806 7.816794 6.845028 4.389794 19 C 6.826849 4.960205 4.705555 14.159877 3.846171 20 C 6.768929 4.565592 4.953596 13.457476 3.829727 21 C 6.083346 2.197314 1.321087 12.483873 3.520767 22 C 2.309349 6.452571 7.902796 7.752271 4.739253 23 C 7.345166 5.140499 5.021266 14.397333 4.310281 24 C 2.448499 6.838583 8.750987 5.378753 5.505862 25 C 6.509554 1.320303 1.352110 12.077398 4.057656 26 C 3.734542 7.966545 9.785652 4.820136 6.773422 27 C 2.820550 6.749165 8.844242 4.820512 5.594585 28 C 4.865296 8.865955 10.773583 3.501916 7.877826 29 C 4.202003 7.785709 9.923013 3.501749 6.886166 30 C 5.056047 8.788486 10.840434 2.586257 7.930803 31 C 6.448515 9.941909 12.019462 1.159565 9.250583 32 H 3.318610 4.916900 5.905594 10.905047 2.132824 33 H 3.018002 2.715249 4.196056 9.464822 2.150606 34 H 3.977840 3.295395 3.911182 11.034089 2.194111 35 H 2.727895 5.317446 7.084589 9.207607 2.809714 36 H 4.013346 5.451994 6.765722 10.959744 2.750785 37 H 3.219170 6.383882 7.831072 10.051011 3.485418 38 H 3.790122 2.022814 4.123747 9.716763 1.926986 39 H 5.191695 3.547343 4.890996 11.394913 2.708208 40 H 7.568735 5.763570 5.187622 15.010921 4.704396 41 H 7.498577 5.172826 5.592596 13.845867 4.699421 42 H 6.386841 3.221634 2.148615 13.041056 3.915778 43 H 3.348707 7.281855 8.626945 7.722482 5.747008 44 H 7.239607 2.096558 2.144263 12.325256 4.891238 45 H 4.094908 8.304107 9.957343 5.620079 7.044865 46 H 2.438928 6.065606 8.218477 5.636988 4.838884 47 H 5.828510 9.780634 11.619447 3.483766 8.844224 48 H 4.828559 7.985336 10.187772 3.483556 7.229830 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890810 3.054122 0.000000 15 C 1.500153 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483978 17 C 3.538415 3.649100 1.392205 3.573094 4.871402 18 C 3.659983 4.400710 5.861058 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850102 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793238 2.523257 3.432144 5.994422 5.376859 22 C 3.901948 4.473672 6.137168 4.769690 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544274 6.993920 5.289855 3.574053 25 C 5.581897 3.464025 3.998324 6.491618 6.157095 26 C 6.148100 6.641912 8.275842 6.581893 4.716048 27 C 5.193693 5.855518 7.017856 5.293063 4.109099 28 C 7.334743 7.787291 9.377829 7.640358 5.960095 29 C 6.552062 7.126035 8.283790 6.557419 5.490807 30 C 7.512327 8.003227 9.385708 7.633650 6.287951 31 C 8.884028 9.332745 10.683538 8.931519 7.696379 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169268 2.625488 34 H 2.715769 1.085482 2.893254 4.193748 3.015115 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678754 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427976 2.676908 3.756160 3.736626 39 H 3.718251 3.897208 2.125164 3.560890 4.885709 40 H 5.153940 5.039862 3.415770 5.640877 6.466005 41 H 5.587627 5.716930 3.413998 5.323682 6.974750 42 H 4.944647 2.859099 3.758273 6.230448 5.516780 43 H 4.933407 5.329758 7.130529 5.814567 3.485205 44 H 6.436099 4.443670 4.779953 7.212146 7.011177 45 H 6.334655 6.773639 8.533650 6.910543 4.843371 46 H 4.539810 5.299959 6.186302 4.506453 3.702073 47 H 8.272115 8.666215 10.353244 8.623413 6.853539 48 H 7.012048 7.590579 8.540712 6.864713 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743587 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410763 4.182221 6.836628 4.138278 4.804071 22 C 6.631723 7.218613 1.368576 7.985682 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887988 7.715248 1.466499 9.231320 9.083542 25 C 4.525752 4.135588 7.347430 5.119586 4.766206 26 C 9.090095 9.062553 2.502870 10.451016 10.430052 27 C 8.091887 7.500327 2.474429 9.379239 8.864556 28 C 10.282360 10.051921 3.768525 11.633218 11.429334 29 C 9.407747 8.663022 3.750569 10.676546 10.014245 30 C 10.429467 9.877698 4.258803 11.740391 11.245479 31 C 11.772343 11.092330 5.685475 13.067217 12.447939 32 H 2.762486 3.830825 4.305384 3.980707 4.797048 33 H 4.117811 4.453457 3.631028 5.440120 5.704010 34 H 2.948164 4.200767 4.651188 4.234478 5.202720 35 H 4.557806 3.782428 4.045016 5.573037 4.940562 36 H 3.381296 2.936641 5.318385 4.156244 3.786664 37 H 4.560109 4.568725 4.300796 5.513610 5.517178 38 H 3.949306 2.842513 4.895522 4.994759 4.151074 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353269 4.695448 7.065881 4.017496 5.210527 43 H 7.544069 8.250246 2.210291 8.889711 9.512424 44 H 5.393287 4.648548 8.085357 5.858486 5.160750 45 H 9.206275 9.448612 2.733142 10.574186 10.794252 46 H 7.338346 6.552770 2.660254 8.577068 7.901328 47 H 11.206770 11.074435 4.640916 12.568375 12.452179 48 H 9.750356 8.750793 4.615148 10.960728 10.063756 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761447 8.801034 0.000000 24 C 7.896403 2.531834 9.738135 0.000000 25 C 2.087147 7.657193 5.202296 8.122606 0.000000 26 C 8.912040 3.017879 11.033328 1.399100 9.211205 27 C 8.141518 3.764935 9.692197 1.398722 8.031977 28 C 9.995371 4.397608 12.129749 2.417550 10.092098 29 C 9.312513 4.943825 10.918381 2.418300 9.024087 30 C 10.181124 5.202204 12.082114 2.792497 10.010490 31 C 11.436396 6.605427 13.347032 4.219188 11.123810 32 H 4.767352 4.221319 4.829449 5.677519 5.908326 33 H 3.238320 3.780976 6.088320 4.662058 3.880037 34 H 2.642336 4.406318 5.187478 5.937522 4.126717 35 H 6.316094 4.846450 5.701641 4.826105 6.494157 36 H 5.972469 5.788611 4.296703 6.344173 6.424797 37 H 6.863824 4.692746 5.909592 5.329498 7.510079 38 H 3.744421 5.590425 5.040340 5.599566 3.221470 39 H 4.668068 7.182956 3.362987 7.318943 4.213310 40 H 4.589984 8.502922 2.156410 9.959657 5.817698 41 H 5.635156 9.353993 2.137022 9.740792 5.274020 42 H 1.077115 6.822365 4.895901 8.238485 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441036 44 H 3.128021 8.504409 5.727346 8.732617 1.077061 45 H 9.000530 2.719317 11.276712 2.156614 9.517922 46 H 7.565231 4.027255 8.792139 2.139464 7.353741 47 H 10.826332 5.055484 13.115515 3.397027 10.980780 48 H 9.686315 5.882192 11.069603 3.398077 9.185531 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702880 5.016065 6.812676 6.247272 7.051864 34 H 6.926192 6.456187 8.163866 7.768189 8.539980 35 H 6.178241 4.575600 7.103730 5.757286 6.927359 36 H 7.653999 6.268855 8.694867 7.498362 8.630578 37 H 6.517117 5.458909 7.590490 6.699534 7.673558 38 H 6.893226 5.304887 7.759300 6.383253 7.540514 39 H 8.694846 6.926438 9.576412 7.997108 9.269963 40 H 11.122610 10.213016 12.353198 11.537618 12.547791 41 H 11.112820 9.388764 12.037316 10.458731 11.743648 42 H 9.189154 8.637612 10.351363 9.863691 10.662767 43 H 2.908289 4.307747 4.241277 5.305488 5.281415 44 H 9.824021 8.502542 10.603584 9.386983 10.406295 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370129 3.318767 0.000000 34 H 9.909970 2.561310 1.772637 0.000000 35 H 8.162808 3.051400 4.246006 4.686545 0.000000 36 H 9.899763 2.502486 4.719848 4.512908 1.770738 37 H 8.970885 2.478189 4.894800 4.821658 1.768292 38 H 8.713370 4.021779 2.544921 3.482242 3.454396 39 H 10.416465 4.278497 4.487972 4.651810 3.448743 40 H 13.901055 4.516154 6.118425 4.701617 6.456065 41 H 12.881620 5.766059 6.551630 6.204166 5.486911 42 H 11.964018 4.685925 3.630334 2.540554 6.708130 43 H 6.614329 5.154682 4.596262 5.166210 5.904583 44 H 11.432362 6.842598 4.767221 5.174695 7.102938 45 H 4.570285 6.834524 5.858984 6.894107 6.664573 46 H 4.584599 5.546140 4.578383 5.999184 3.685731 47 H 2.667720 8.937571 7.673773 8.976738 8.131238 48 H 2.667347 8.015248 6.766820 8.330700 5.952917 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061704 4.609044 2.381088 0.000000 40 H 4.977732 6.181758 5.966490 4.938706 0.000000 41 H 4.436611 6.201638 4.705817 2.493313 4.286128 42 H 6.206952 6.988946 4.556936 5.337555 4.233851 43 H 6.830304 5.665771 6.565511 8.234415 9.341151 44 H 7.102119 8.264603 3.738352 4.569106 6.585326 45 H 7.989540 6.769643 7.381966 9.192503 11.158734 46 H 5.410878 4.803172 4.449739 5.924762 9.460693 47 H 9.690129 8.521483 8.766998 10.624905 13.251728 48 H 7.718269 7.075728 6.508748 7.981334 11.877491 41 42 43 44 45 41 H 0.000000 42 H 6.127835 0.000000 43 H 10.392872 7.468861 0.000000 44 H 5.468301 4.156283 9.291930 0.000000 45 H 11.550389 9.158368 2.244356 10.207847 0.000000 46 H 8.378437 8.120517 4.776500 7.796941 4.282069 47 H 13.082083 11.137497 4.688858 11.499850 2.448300 48 H 10.402234 10.322517 6.323703 9.440414 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291315 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900745 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065271779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667109779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2249. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2402 758. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2249. Iteration 1 A^-1*A deviation from orthogonality is 3.83D-15 for 3315 2779. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000003344 -0.000001975 2 9 0.000000411 -0.000003339 -0.000000805 3 9 0.000000151 0.000000011 -0.000000507 4 8 -0.000000209 0.000001334 0.000000659 5 7 -0.000000441 -0.000001821 0.000003021 6 7 0.000000301 0.000000086 -0.000001278 7 7 -0.000000748 -0.000000036 0.000003850 8 7 -0.000000891 -0.000002232 0.000005062 9 7 -0.000000388 0.000004821 0.000000365 10 6 0.000000053 -0.000000288 -0.000000017 11 6 0.000000441 -0.000000609 -0.000001830 12 6 -0.000000153 -0.000001902 0.000001303 13 6 0.000000076 -0.000000193 -0.000000129 14 6 0.000000619 0.000001025 -0.000003106 15 6 0.000000521 -0.000000964 -0.000001810 16 6 0.000000169 -0.000001760 -0.000000506 17 6 -0.000000172 0.000001407 0.000000092 18 6 0.000000284 -0.000000658 -0.000001541 19 6 0.000000279 -0.000001705 -0.000000685 20 6 -0.000000122 0.000001499 0.000000049 21 6 -0.000000788 -0.000002701 0.000003629 22 6 0.000000566 -0.000002419 -0.000001656 23 6 0.000000067 -0.000000052 -0.000000456 24 6 0.000000191 0.000000489 -0.000000945 25 6 -0.000001199 -0.000000613 0.000005260 26 6 0.000000185 -0.000000193 -0.000001038 27 6 -0.000000041 0.000002316 -0.000000563 28 6 0.000000096 0.000000918 -0.000000666 29 6 -0.000000185 0.000003439 -0.000000233 30 6 -0.000000135 0.000002742 -0.000000298 31 6 -0.000000293 0.000003896 0.000000093 32 1 0.000000628 -0.000001811 -0.000002379 33 1 -0.000000246 -0.000001615 0.000001648 34 1 0.000000033 -0.000003161 0.000000801 35 1 0.000000409 0.000002190 -0.000002575 36 1 0.000000602 0.000001336 -0.000003181 37 1 0.000000905 0.000000729 -0.000004419 38 1 -0.000000523 0.000001445 0.000001915 39 1 -0.000000274 0.000002605 0.000000476 40 1 0.000000409 -0.000002923 -0.000001015 41 1 -0.000000229 0.000002763 0.000000246 42 1 -0.000000364 -0.000004212 0.000003097 43 1 0.000000614 -0.000003402 -0.000001646 44 1 -0.000001357 0.000000401 0.000006231 45 1 0.000000409 -0.000001595 -0.000001349 46 1 -0.000000052 0.000002861 -0.000000541 47 1 0.000000140 0.000000373 -0.000000712 48 1 -0.000000339 0.000004864 0.000000067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006231 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000029 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -5.00D-12 DEPred=-4.86D-12 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.35266190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 0.00000 0.00000 3.29431 R2 3.23203 0.00000 0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 0.00000 0.00000 0.00000 0.00000 2.55488 R4 2.53266 -0.00000 0.00000 -0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 0.00000 -0.00000 -0.00000 2.65775 R6 1.83609 0.00000 0.00000 0.00000 0.00000 1.83609 R7 2.55152 0.00000 0.00000 0.00000 0.00000 2.55152 R8 2.73091 0.00000 0.00000 0.00000 0.00000 2.73091 R9 2.53009 0.00000 0.00000 0.00000 0.00000 2.53009 R10 2.44766 -0.00000 0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 -0.00000 0.00000 -0.00000 -0.00000 2.49649 R14 2.55512 -0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 -0.00000 0.00000 0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 0.00000 0.00000 2.88451 R19 2.88375 -0.00000 0.00000 -0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 0.00000 0.00000 0.00000 0.00000 2.05697 R23 2.05126 0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 0.00000 0.00000 0.00000 0.00000 2.62681 R25 2.63089 0.00000 0.00000 0.00000 0.00000 2.63089 R26 2.05412 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 0.00000 -0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 0.00000 -0.00000 -0.00000 2.60848 R30 2.62326 -0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 -0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 0.00000 0.00000 2.03880 R36 2.61176 -0.00000 0.00000 -0.00000 -0.00000 2.61176 R37 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R38 2.03545 0.00000 0.00000 0.00000 0.00000 2.03545 R39 2.03388 0.00000 0.00000 0.00000 0.00000 2.03388 R40 2.64392 -0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 -0.00000 0.00000 -0.00000 -0.00000 2.64320 R42 2.03535 -0.00000 0.00000 -0.00000 -0.00000 2.03535 R43 2.60996 0.00000 0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 -0.00000 0.00000 -0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 0.00000 0.00000 2.61163 R46 2.04013 -0.00000 0.00000 -0.00000 -0.00000 2.04013 R47 2.64374 0.00000 0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 0.00000 0.00000 0.00000 0.00000 2.04132 R49 2.64141 -0.00000 0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 -0.00000 0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 0.00000 -0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 -0.00000 0.00000 -0.00000 -0.00000 1.91281 A5 2.26841 0.00000 0.00000 -0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 0.00000 0.00000 1.95336 A7 1.79042 -0.00000 0.00000 -0.00000 -0.00000 1.79042 A8 1.79168 0.00000 0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 0.00000 -0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 0.00000 0.00000 1.91211 A14 1.93091 -0.00000 0.00000 -0.00000 -0.00000 1.93091 A15 1.93897 0.00000 0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 0.00000 -0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 0.00000 0.00000 1.92840 A22 1.90167 -0.00000 0.00000 -0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 0.00000 0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A29 2.03381 -0.00000 0.00000 -0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 0.00000 -0.00000 -0.00000 1.93001 A32 1.92168 -0.00000 0.00000 -0.00000 -0.00000 1.92168 A33 1.90159 0.00000 0.00000 0.00000 0.00000 1.90159 A34 1.89803 0.00000 0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 0.00000 0.00000 0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 0.00000 0.00000 1.98686 A37 2.11709 -0.00000 0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 0.00000 0.00000 0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 0.00000 0.00000 2.04813 A41 2.15971 -0.00000 0.00000 -0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 0.00000 0.00000 2.12926 A43 2.05995 -0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 0.00000 0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 0.00000 -0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 0.00000 0.00000 2.07563 A47 2.20751 -0.00000 0.00000 -0.00000 -0.00000 2.20751 A48 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 0.00000 0.00000 2.11347 A50 2.12574 -0.00000 0.00000 -0.00000 -0.00000 2.12573 A51 2.06683 0.00000 0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 -0.00000 0.00000 -0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A55 2.14136 -0.00000 0.00000 -0.00000 -0.00000 2.14136 A56 2.21586 0.00000 0.00000 0.00000 0.00000 2.21586 A57 1.92422 -0.00000 0.00000 0.00000 0.00000 1.92422 A58 2.10746 -0.00000 0.00000 -0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 0.00000 0.00000 2.25150 A60 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A62 2.13278 0.00000 0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 -0.00000 0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 0.00000 0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 0.00000 0.00000 2.00370 A67 2.12316 -0.00000 0.00000 -0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 0.00000 0.00000 0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 0.00000 0.00000 2.09969 A71 2.07492 -0.00000 0.00000 -0.00000 -0.00000 2.07492 A72 2.10901 0.00000 0.00000 0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 0.00000 0.00000 2.07362 A74 2.10056 -0.00000 0.00000 -0.00000 -0.00000 2.10055 A75 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 0.00000 0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 -0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 0.00000 0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 0.00000 -0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 0.00000 0.00000 2.09418 A83 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 0.00000 0.00000 3.14201 D1 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 0.00000 -0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13793 D5 -2.88953 0.00000 0.00000 0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 0.00000 0.00000 1.30987 D8 3.02675 -0.00000 0.00000 -0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 0.00000 -0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 0.00000 -0.00000 -0.00000 -1.01144 D11 1.06432 0.00000 0.00000 -0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 0.00000 -0.00000 -0.00000 3.13146 D13 1.97096 -0.00000 0.00000 -0.00001 -0.00001 1.97096 D14 -2.23646 0.00000 0.00000 -0.00001 -0.00001 -2.23647 D15 -0.16932 -0.00000 0.00000 -0.00001 -0.00001 -0.16932 D16 -0.02084 0.00000 0.00000 0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 0.00001 0.00001 0.13199 D20 -0.00462 -0.00000 0.00000 -0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 0.00000 -0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D23 -3.13918 0.00000 0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 0.00000 0.00000 -0.00384 D25 3.13247 0.00000 0.00000 -0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 0.00000 0.00000 0.01707 D27 -3.13133 0.00000 0.00000 -0.00000 -0.00000 -3.13134 D28 -0.00810 -0.00000 0.00000 -0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 0.00000 0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 0.00000 0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90941 -0.00000 0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 0.00000 -0.00000 -0.00000 1.28797 D40 -0.79419 0.00000 0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 0.00000 -0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 -0.00000 0.00000 -0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 0.00000 -0.00000 -0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 -0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 0.00000 -0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 0.00000 -0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 0.00000 -0.00000 -0.00000 0.10127 D50 1.18378 -0.00000 0.00000 -0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 0.00000 -0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 0.00000 -0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 0.00000 -0.00000 -0.00000 2.20358 D54 1.12645 -0.00000 0.00000 0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 0.00000 0.00000 3.14147 D59 1.04740 0.00000 0.00000 0.00000 0.00000 1.04740 D60 -3.11334 -0.00000 0.00000 0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 0.00000 0.00000 -1.02361 D63 1.84482 -0.00000 0.00000 -0.00001 -0.00001 1.84481 D64 -1.29074 -0.00000 0.00000 -0.00001 -0.00001 -1.29075 D65 -2.27492 -0.00000 0.00000 -0.00001 -0.00001 -2.27493 D66 0.87270 -0.00000 0.00000 -0.00001 -0.00001 0.87269 D67 -0.18638 -0.00000 0.00000 -0.00001 -0.00001 -0.18639 D68 2.96124 -0.00000 0.00000 -0.00001 -0.00001 2.96123 D69 0.00562 -0.00000 0.00000 0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00756 0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 0.00000 -0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 0.00000 -0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 0.00000 -0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 0.00000 -0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 0.00000 -0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 0.00000 0.00000 -3.14062 D83 3.13586 0.00000 0.00000 -0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 0.00000 0.00000 0.00361 D86 -3.13943 0.00000 0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D89 -3.07004 -0.00000 0.00000 -0.00004 -0.00004 -3.07008 D90 0.07126 -0.00000 0.00000 -0.00004 -0.00004 0.07122 D91 0.07355 -0.00000 0.00000 -0.00004 -0.00004 0.07350 D92 -3.06834 -0.00000 0.00000 -0.00004 -0.00004 -3.06839 D93 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 0.00000 -0.00000 -0.00000 -0.00258 D96 3.13805 -0.00000 0.00000 -0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 0.00000 0.00000 -0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 0.00000 -0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 0.00000 -0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-7.639307D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564427 2.599771 2 9 0 -3.557542 -0.955213 1.729964 3 9 0 -6.923254 -0.957181 -1.512646 4 8 0 -0.782798 0.323028 -1.210282 5 7 0 -2.190482 1.985940 0.815552 6 7 0 1.565191 -1.041341 0.233700 7 7 0 -1.982646 2.729255 -0.292302 8 7 0 -3.806307 3.454627 0.811015 9 7 0 8.667017 0.761013 -1.745553 10 6 0 -1.503979 -0.181566 -0.113330 11 6 0 -0.863017 -1.542979 0.272743 12 6 0 -1.380922 0.814003 1.059683 13 6 0 -2.968599 -0.394080 -0.487068 14 6 0 -0.774500 -2.470703 -0.935653 15 6 0 0.493438 -1.360962 0.887039 16 6 0 -3.929607 -0.773111 0.443004 17 6 0 -3.407211 -0.213330 -1.795954 18 6 0 2.658350 -0.932578 1.061954 19 6 0 -5.260547 -0.969045 0.133869 20 6 0 -4.733953 -0.399436 -2.159452 21 6 0 -3.286286 2.421615 1.449556 22 6 0 2.399021 -1.179754 2.382807 23 6 0 -5.637145 -0.774500 -1.182860 24 6 0 3.955754 -0.572924 0.480567 25 6 0 -2.976694 3.597027 -0.247128 26 6 0 5.120955 -0.528665 1.253762 27 6 0 4.036998 -0.265500 -0.881532 28 6 0 6.333018 -0.185256 0.687643 29 6 0 5.244364 0.078530 -1.459348 30 6 0 6.401082 0.120832 -0.675772 31 6 0 7.651099 0.474175 -1.265734 32 1 0 -1.516350 -1.984674 1.025786 33 1 0 -0.338592 1.115785 1.145187 34 1 0 -1.705204 0.377032 1.998920 35 1 0 -0.101482 -2.047669 -1.677032 36 1 0 -1.756167 -2.607073 -1.386173 37 1 0 -0.393829 -3.444378 -0.632717 38 1 0 -1.026785 1.259152 -1.300719 39 1 0 -2.679458 0.074544 -2.539654 40 1 0 -5.971757 -1.258729 0.891667 41 1 0 -5.066924 -0.258344 -3.176675 42 1 0 -3.653723 1.967967 2.354746 43 1 0 3.073731 -1.158481 3.221077 44 1 0 -3.098699 4.356362 -1.001174 45 1 0 5.086020 -0.768748 2.306802 46 1 0 3.137255 -0.299807 -1.477180 47 1 0 7.227828 -0.154728 1.292009 48 1 0 5.298229 0.315111 -2.512105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433314 0.000000 3 F 8.724050 4.673601 0.000000 4 O 4.518670 4.240064 6.279774 0.000000 5 N 4.941217 3.369774 6.040000 2.975038 0.000000 6 N 2.557699 5.337472 8.666632 3.075653 4.858812 7 N 5.852278 4.488336 6.284000 2.841170 1.350205 8 N 7.008601 4.511434 5.880375 4.799391 2.183564 9 N 9.328494 12.824370 15.686395 9.475091 11.222521 10 C 3.786662 2.865900 5.650505 1.406421 2.456051 11 C 2.829618 3.119202 6.344860 2.384906 3.809208 12 C 3.543390 2.883934 6.361715 2.398238 1.445137 13 C 4.970090 2.361557 4.124099 2.411433 2.822548 14 C 3.954065 4.140959 6.358526 2.807209 4.993334 15 C 1.743272 4.157594 7.805693 2.977139 4.290721 16 C 5.210158 1.351983 3.580555 3.719849 3.282637 17 C 6.197008 3.606257 3.605016 2.741940 3.624525 18 C 2.533474 6.251724 9.921508 4.310581 5.664771 19 C 6.520910 2.334081 2.340032 4.850405 4.315313 20 C 7.351534 4.101266 2.349995 4.127287 4.583656 21 C 5.785893 3.399290 5.780869 4.212630 1.338865 22 C 1.710317 5.996437 10.105885 5.029177 5.791497 23 C 7.462296 3.583567 1.340227 4.976947 4.846975 24 C 3.971408 7.626057 11.066769 5.110341 6.666050 25 C 6.972027 4.996916 6.157734 4.057082 2.083992 26 C 4.692395 8.702012 12.365258 6.453773 7.744183 27 C 4.963133 8.060561 11.000176 4.866712 6.835977 28 C 6.063432 9.975091 13.459789 7.382095 8.796619 29 C 6.277313 9.418804 12.211736 6.037260 8.005643 30 C 6.748423 10.301437 13.394044 7.206575 8.917267 31 C 8.171208 11.689781 14.646553 8.435434 10.172212 32 H 2.788453 2.392096 6.060858 3.295995 4.032918 33 H 3.236854 3.872031 7.397232 2.524681 2.072516 34 H 3.184675 2.297470 6.429563 3.339570 2.055345 35 H 4.386797 4.974477 6.910337 2.510428 5.181399 36 H 4.820710 3.960291 5.425582 3.092551 5.111945 37 H 3.909478 4.667685 7.042288 3.831217 5.900321 38 H 5.131442 4.526939 6.302808 0.971615 2.522105 39 H 6.390503 4.478958 4.486537 2.329440 3.892292 40 H 6.938937 2.573578 2.603267 5.817683 4.983143 41 H 8.298885 5.180634 2.589078 4.749571 5.408198 42 H 5.648154 2.990749 5.848337 4.863893 2.123798 43 H 2.442509 6.799891 11.062928 6.058435 6.586795 44 H 7.925257 5.990198 6.566777 4.655632 3.121579 45 H 4.421376 8.664795 12.603427 6.928556 7.922097 46 H 4.892393 7.452223 10.082026 3.978187 6.234263 47 H 6.760355 10.823898 14.448638 8.405941 9.670265 48 H 7.097907 9.901189 12.328110 6.218818 8.363358 6 7 8 9 10 6 N 0.000000 7 N 5.203962 0.000000 8 N 7.028514 2.251491 0.000000 9 N 7.589588 10.927087 13.014430 0.000000 10 C 3.206158 2.955339 4.401934 10.344165 0.000000 11 C 2.479791 4.452508 5.824839 10.010167 1.553489 12 C 3.578286 2.420356 3.594054 10.432316 1.543457 13 C 4.636131 3.281046 4.147206 11.760339 1.526419 14 C 2.980707 5.377088 6.881296 10.012101 2.539390 15 C 1.295247 4.924603 6.456275 8.845378 2.526141 16 C 5.505321 4.074052 4.245516 12.877043 2.557949 17 C 5.434140 3.598494 4.517684 12.113581 2.540576 18 C 1.375802 6.064806 7.816798 6.845029 4.389794 19 C 6.826851 4.960210 4.705551 14.159885 3.846171 20 C 6.768931 4.565593 4.953584 13.457486 3.829728 21 C 6.083354 2.197314 1.321087 12.483900 3.520764 22 C 2.309349 6.452563 7.902791 7.752271 4.739250 23 C 7.345168 5.140502 5.021257 14.397342 4.310282 24 C 2.448499 6.838590 8.750998 5.378753 5.505866 25 C 6.509560 1.320303 1.352110 12.077427 4.057654 26 C 3.734544 7.966524 9.785634 4.820136 6.773416 27 C 2.820550 6.749212 8.844292 4.820512 5.594605 28 C 4.865298 8.865943 10.773574 3.501916 7.877823 29 C 4.202004 7.785757 9.923066 3.501749 6.886185 30 C 5.056048 8.788504 10.840457 2.586257 7.930811 31 C 6.448516 9.941931 12.019490 1.159565 9.250593 32 H 3.318610 4.916901 5.905593 10.905048 2.132824 33 H 3.018011 2.715248 4.196057 9.464842 2.150607 34 H 3.977847 3.295395 3.911183 11.034105 2.194111 35 H 2.727892 5.317448 7.084586 9.207603 2.809715 36 H 4.013343 5.451994 6.765716 10.959740 2.750784 37 H 3.219166 6.383883 7.831068 10.051002 3.485418 38 H 3.790126 2.022814 4.123745 9.716780 1.926986 39 H 5.191699 3.547340 4.890984 11.394925 2.708208 40 H 7.568736 5.763576 5.187620 15.010929 4.704396 41 H 7.498580 5.172826 5.592582 13.845878 4.699421 42 H 6.386849 3.221634 2.148615 13.041082 3.915775 43 H 3.348707 7.281846 8.626940 7.722481 5.747005 44 H 7.239612 2.096557 2.144263 12.325287 4.891236 45 H 4.094911 8.304060 9.957297 5.620079 7.044850 46 H 2.438928 6.065685 8.218556 5.636988 4.838917 47 H 5.828512 9.780605 11.619421 3.483766 8.844216 48 H 4.828559 7.985409 10.187849 3.483556 7.229858 11 12 13 14 15 11 C 0.000000 12 C 2.538280 0.000000 13 C 2.516099 2.524405 0.000000 14 C 1.526017 3.890811 3.054122 0.000000 15 C 1.500154 2.876370 3.848211 2.482216 0.000000 16 C 3.166331 3.065130 1.390048 3.838908 4.483978 17 C 3.538417 3.649099 1.392205 3.573097 4.871403 18 C 3.659983 4.400713 5.861059 4.259192 2.213810 19 C 4.436998 4.368968 2.443189 4.850100 5.816288 20 C 4.712473 4.803965 2.431742 4.633044 6.126275 21 C 4.793237 2.523258 3.432139 5.994420 5.376860 22 C 3.901948 4.473667 6.137166 4.769692 2.429281 23 C 5.049914 5.066338 2.783879 5.155922 6.497112 24 C 4.919833 5.544281 6.993924 5.289853 3.574054 25 C 5.581895 3.464025 3.998322 6.491616 6.157094 26 C 6.148101 6.641899 8.275837 6.581902 4.716049 27 C 5.193694 5.855553 7.017872 5.293048 4.109100 28 C 7.334745 7.787285 9.377827 7.640365 5.960096 29 C 6.552064 7.126069 8.283807 6.557406 5.490808 30 C 7.512329 8.003241 9.385716 7.633647 6.287953 31 C 8.884030 9.332762 10.683547 8.931516 7.696380 32 H 1.090418 2.802157 2.632060 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169269 2.625488 34 H 2.715770 1.085482 2.893254 4.193748 3.015116 35 H 2.153199 4.161218 3.517205 1.086993 2.720285 36 H 2.163796 4.222177 2.678753 1.088685 3.432347 37 H 2.157618 4.687471 3.994367 1.088450 2.727182 38 H 3.217847 2.427976 2.676910 3.756160 3.736624 39 H 3.718253 3.897206 2.125164 3.560894 4.885710 40 H 5.153939 5.039863 3.415770 5.640874 6.466005 41 H 5.587629 5.716928 3.413998 5.323685 6.974752 42 H 4.944645 2.859099 3.758267 6.230445 5.516782 43 H 4.933407 5.329752 7.130526 5.814569 3.485204 44 H 6.436098 4.443669 4.779951 7.212144 7.011176 45 H 6.334657 6.773607 8.533638 6.910561 4.843373 46 H 4.539811 5.300016 6.186329 4.506425 3.702074 47 H 8.272117 8.666198 10.353238 8.623425 6.853540 48 H 7.012049 7.590627 8.540736 6.864692 6.119593 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618890 6.743589 0.000000 19 C 1.380346 2.780320 7.973180 0.000000 20 C 2.749433 1.388168 8.081327 2.420966 0.000000 21 C 3.410760 4.182212 6.836633 4.138274 4.804061 22 C 6.631721 7.218611 1.368576 7.985681 8.492369 23 C 2.357779 2.379790 8.595314 1.383275 1.382085 24 C 7.887991 7.715252 1.466499 9.231323 9.083546 25 C 4.525753 4.135581 7.347431 5.119586 4.766200 26 C 9.090090 9.062550 2.502870 10.451013 10.430049 27 C 8.091901 7.500343 2.474430 9.379251 8.864570 28 C 10.282358 10.051921 3.768526 11.633217 11.429334 29 C 9.407762 8.663039 3.750569 10.676559 10.014260 30 C 10.429474 9.877706 4.258803 11.740397 11.245487 31 C 11.772351 11.092340 5.685475 13.067225 12.447949 32 H 2.762486 3.830826 4.305384 3.980707 4.797050 33 H 4.117812 4.453457 3.631031 5.440121 5.704009 34 H 2.948164 4.200765 4.651192 4.234478 5.202719 35 H 4.557805 3.782431 4.045015 5.573037 4.940565 36 H 3.381294 2.936643 5.318385 4.156242 3.786665 37 H 4.560106 4.568726 4.300796 5.513607 5.517179 38 H 3.949308 2.842514 4.895521 4.994761 4.151075 39 H 3.343298 1.079623 6.517520 3.859900 2.142466 40 H 2.146509 3.859153 8.637947 1.078886 3.402920 41 H 3.828910 2.159413 8.837445 3.391502 1.079592 42 H 3.353264 4.695438 7.065886 4.017489 5.210516 43 H 7.544067 8.250244 2.210291 8.889709 9.512422 44 H 5.393288 4.648542 8.085358 5.858487 5.160744 45 H 9.206264 9.448602 2.733143 10.574176 10.794243 46 H 7.338369 6.552795 2.660254 8.577087 7.901350 47 H 11.206764 11.074430 4.640916 12.568369 12.452175 48 H 9.750377 8.750817 4.615148 10.960747 10.063777 21 22 23 24 25 21 C 0.000000 22 C 6.794375 0.000000 23 C 4.761440 8.801033 0.000000 24 C 7.896414 2.531834 9.738138 0.000000 25 C 2.087146 7.657187 5.202293 8.122615 0.000000 26 C 8.912025 3.017877 11.033325 1.399100 9.211185 27 C 8.141563 3.764936 9.692209 1.398722 8.032027 28 C 9.995364 4.397607 12.129748 2.417551 10.092086 29 C 9.312559 4.943826 10.918395 2.418300 9.024140 30 C 10.181145 5.202203 12.082122 2.792497 10.010512 31 C 11.436420 6.605426 13.347040 4.219189 11.123837 32 H 4.767351 4.221319 4.829450 5.677519 5.908325 33 H 3.238322 3.780969 6.088320 4.662067 3.880037 34 H 2.642337 4.406315 5.187477 5.937530 4.126717 35 H 6.316092 4.846451 5.701642 4.826103 6.494156 36 H 5.972464 5.788612 4.296702 6.344172 6.424793 37 H 6.863821 4.692752 5.909591 5.329496 7.510077 38 H 3.744419 5.590418 5.040342 5.599570 3.221468 39 H 4.668059 7.182954 3.362987 7.318947 4.213301 40 H 4.589982 8.502921 2.156410 9.959660 5.817700 41 H 5.635145 9.353992 2.137022 9.740796 5.274011 42 H 1.077115 6.822364 4.895891 8.238497 3.143558 43 H 7.510339 1.076282 9.768391 2.937897 8.441028 44 H 3.128021 8.504401 5.727344 8.732625 1.077061 45 H 9.000489 2.719314 11.276704 2.156614 9.517873 46 H 7.565302 4.027257 8.792158 2.139464 7.353823 47 H 10.826309 5.055482 13.115511 3.397027 10.980750 48 H 9.686383 5.882193 11.069623 3.398077 9.185611 26 27 28 29 30 26 C 0.000000 27 C 2.409086 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798952 6.118259 8.060076 7.492660 8.367447 33 H 5.702864 5.016107 6.812668 6.247312 7.051881 34 H 6.926181 6.456217 8.163861 7.768218 8.539993 35 H 6.178250 4.575584 7.103736 5.757272 6.927356 36 H 7.654007 6.268842 8.694873 7.498350 8.630576 37 H 6.517133 5.458883 7.590501 6.699509 7.673551 38 H 6.893212 5.304921 7.759292 6.383287 7.540527 39 H 8.694843 6.926455 9.576412 7.997127 9.269973 40 H 11.122606 10.213027 12.353197 11.537630 12.547797 41 H 11.112818 9.388777 12.037316 10.458746 11.743656 42 H 9.189141 8.637654 10.351358 9.863734 10.662788 43 H 2.908285 4.307749 4.241274 5.305490 5.281414 44 H 9.823998 8.502594 10.603570 9.387038 10.406317 45 H 1.080627 3.393992 2.125357 3.863526 3.378829 46 H 3.383118 1.079589 3.861669 2.140880 3.386999 47 H 2.140142 3.862376 1.080220 3.399779 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370148 3.318767 0.000000 34 H 9.909985 2.561310 1.772637 0.000000 35 H 8.162804 3.051400 4.246007 4.686547 0.000000 36 H 9.899759 2.502486 4.719848 4.512907 1.770738 37 H 8.970877 2.478189 4.894801 4.821658 1.768292 38 H 8.713386 4.021779 2.544920 3.482242 3.454397 39 H 10.416476 4.278499 4.487971 4.651809 3.448748 40 H 13.901063 4.516153 6.118426 4.701617 6.456064 41 H 12.881630 5.766062 6.551629 6.204164 5.486914 42 H 11.964042 4.685923 3.630336 2.540554 6.708128 43 H 6.614328 5.154682 4.596255 5.166206 5.904584 44 H 11.432390 6.842597 4.767221 5.174695 7.102936 45 H 4.570285 6.834528 5.858945 6.894079 6.664589 46 H 4.584599 5.546138 4.578452 5.999232 3.685699 47 H 2.667720 8.937574 7.673752 8.976722 8.131249 48 H 2.667347 8.015246 6.766877 8.330742 5.952895 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061708 4.609048 2.381088 0.000000 40 H 4.977729 6.181754 5.966492 4.938706 0.000000 41 H 4.436614 6.201641 4.705818 2.493312 4.286128 42 H 6.206947 6.988943 4.556934 5.337545 4.233846 43 H 6.830306 5.665777 6.565503 8.234413 9.341149 44 H 7.102116 8.264601 3.738351 4.569097 6.585329 45 H 7.989557 6.769676 7.381936 9.192493 11.158725 46 H 5.410853 4.803124 4.449800 5.924789 9.460712 47 H 9.690140 8.521504 8.766980 10.624901 13.251722 48 H 7.718250 7.075690 6.508800 7.981360 11.877509 41 42 43 44 45 41 H 0.000000 42 H 6.127823 0.000000 43 H 10.392870 7.468859 0.000000 44 H 5.468293 4.156282 9.291921 0.000000 45 H 11.550381 9.158331 2.244348 10.207796 0.000000 46 H 8.378458 8.120581 4.776503 7.797026 4.282069 47 H 13.082079 11.137477 4.688853 11.499817 2.448299 48 H 10.402255 10.322578 6.323705 9.440499 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473662 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900751 0.0620329 0.0603208 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4062484491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3664322454 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 809 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2388 762. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000708 -0.000003150 -0.000002051 2 9 0.000000396 -0.000003342 -0.000000829 3 9 0.000000083 0.000000007 -0.000000546 4 8 -0.000000245 0.000001429 0.000000597 5 7 -0.000000591 -0.000001692 0.000002978 6 7 0.000000314 0.000000198 -0.000001476 7 7 -0.000000954 -0.000000327 0.000003986 8 7 -0.000000963 -0.000002149 0.000005043 9 7 -0.000000428 0.000004826 0.000000386 10 6 -0.000000016 -0.000000292 0.000000067 11 6 0.000000439 -0.000000641 -0.000001866 12 6 -0.000000164 -0.000001744 0.000001382 13 6 0.000000028 -0.000000233 -0.000000120 14 6 0.000000582 0.000001011 -0.000003067 15 6 0.000000365 -0.000001135 -0.000001671 16 6 0.000000282 -0.000001709 -0.000000587 17 6 -0.000000097 0.000001398 0.000000185 18 6 0.000000373 -0.000000650 -0.000001165 19 6 0.000000230 -0.000001701 -0.000000719 20 6 -0.000000095 0.000001504 0.000000006 21 6 -0.000000445 -0.000003016 0.000003644 22 6 0.000000517 -0.000002559 -0.000001670 23 6 0.000000125 -0.000000067 -0.000000328 24 6 0.000000157 0.000000503 -0.000001018 25 6 -0.000001030 -0.000000437 0.000005169 26 6 0.000000283 -0.000000200 -0.000001038 27 6 -0.000000025 0.000002349 -0.000000572 28 6 0.000000072 0.000000887 -0.000000653 29 6 -0.000000215 0.000003466 -0.000000253 30 6 -0.000000139 0.000002737 -0.000000230 31 6 -0.000000193 0.000003903 0.000000035 32 1 0.000000641 -0.000001810 -0.000002370 33 1 -0.000000250 -0.000001640 0.000001647 34 1 0.000000043 -0.000003166 0.000000779 35 1 0.000000423 0.000002212 -0.000002607 36 1 0.000000596 0.000001329 -0.000003192 37 1 0.000000918 0.000000714 -0.000004425 38 1 -0.000000496 0.000001419 0.000001882 39 1 -0.000000271 0.000002601 0.000000465 40 1 0.000000429 -0.000002916 -0.000001010 41 1 -0.000000243 0.000002760 0.000000234 42 1 -0.000000409 -0.000004204 0.000003074 43 1 0.000000564 -0.000003419 -0.000001737 44 1 -0.000001388 0.000000455 0.000006195 45 1 0.000000396 -0.000001624 -0.000001344 46 1 -0.000000090 0.000002879 -0.000000558 47 1 0.000000124 0.000000351 -0.000000734 48 1 -0.000000341 0.000004884 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006195 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000030 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -9.09D-13 DEPred=-7.64D-12 R= 1.19D-01 Trust test= 1.19D-01 RLast= 8.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02662 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.61337955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50027967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 -0.00000 0.00000 -0.00000 -0.00000 3.29431 R2 3.23203 -0.00000 0.00000 0.00000 0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 0.00000 0.00000 0.00000 2.53266 R5 2.65775 0.00000 0.00000 0.00000 0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 -0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 -0.00000 2.53009 R10 2.44766 0.00000 0.00000 0.00000 0.00000 2.44766 R11 2.59989 0.00000 0.00000 -0.00000 -0.00000 2.59989 R12 2.49501 0.00000 0.00000 0.00000 0.00000 2.49501 R13 2.49649 0.00000 0.00000 0.00000 0.00000 2.49649 R14 2.55512 0.00000 0.00000 -0.00000 -0.00000 2.55512 R15 2.19126 -0.00000 0.00000 -0.00000 -0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 -0.00000 2.93567 R17 2.91671 -0.00000 0.00000 -0.00000 -0.00000 2.91671 R18 2.88451 -0.00000 0.00000 -0.00000 -0.00000 2.88451 R19 2.88375 0.00000 0.00000 0.00000 0.00000 2.88375 R20 2.83488 0.00000 0.00000 0.00000 0.00000 2.83488 R21 2.06059 0.00000 0.00000 0.00000 0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 0.00000 0.00000 0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 -0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 0.00000 0.00000 0.00000 0.00000 2.05412 R27 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R28 2.05687 0.00000 0.00000 0.00000 0.00000 2.05687 R29 2.60848 0.00000 0.00000 0.00000 0.00000 2.60848 R30 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R31 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R32 2.58623 -0.00000 0.00000 -0.00000 -0.00000 2.58623 R33 2.77128 0.00000 0.00000 -0.00000 -0.00000 2.77128 R34 2.61401 -0.00000 0.00000 -0.00000 -0.00000 2.61401 R35 2.03880 -0.00000 0.00000 -0.00000 -0.00000 2.03880 R36 2.61176 0.00000 0.00000 0.00000 0.00000 2.61176 R37 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R38 2.03545 0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 -0.00000 0.00000 -0.00000 -0.00000 2.03388 R40 2.64392 0.00000 0.00000 -0.00000 -0.00000 2.64392 R41 2.64320 0.00000 0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 0.00000 0.00000 0.00000 2.03535 R43 2.60996 -0.00000 0.00000 0.00000 0.00000 2.60996 R44 2.04209 0.00000 0.00000 0.00000 0.00000 2.04209 R45 2.61163 0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 0.00000 0.00000 0.00000 0.00000 2.04013 R47 2.64374 0.00000 0.00000 0.00000 0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 0.00000 0.00000 0.00000 0.00000 2.64141 R50 2.04158 -0.00000 0.00000 0.00000 0.00000 2.04158 R51 2.69606 0.00000 0.00000 0.00000 0.00000 2.69606 A1 1.56027 0.00000 0.00000 0.00000 0.00000 1.56027 A2 1.86451 0.00000 0.00000 -0.00000 -0.00000 1.86451 A3 2.09304 -0.00000 0.00000 0.00000 0.00000 2.09304 A4 1.91281 0.00000 0.00000 0.00000 0.00000 1.91281 A5 2.26841 0.00000 0.00000 0.00000 0.00000 2.26841 A6 1.95336 -0.00000 0.00000 -0.00000 -0.00000 1.95336 A7 1.79042 0.00000 0.00000 0.00000 0.00000 1.79042 A8 1.79168 0.00000 0.00000 0.00000 0.00000 1.79168 A9 1.87202 -0.00000 0.00000 0.00000 0.00000 1.87202 A10 1.89701 -0.00000 0.00000 0.00000 0.00000 1.89701 A11 1.92943 0.00000 0.00000 -0.00000 -0.00000 1.92943 A12 1.92144 0.00000 0.00000 -0.00000 -0.00000 1.92144 A13 1.91211 -0.00000 0.00000 -0.00000 -0.00000 1.91211 A14 1.93091 0.00000 0.00000 0.00000 0.00000 1.93091 A15 1.93897 -0.00000 0.00000 0.00000 0.00000 1.93897 A16 1.94820 0.00000 0.00000 -0.00000 -0.00000 1.94820 A17 1.85397 0.00000 0.00000 -0.00000 -0.00000 1.85397 A18 1.92364 0.00000 0.00000 0.00000 0.00000 1.92364 A19 1.91278 0.00000 0.00000 0.00000 0.00000 1.91278 A20 1.88401 -0.00000 0.00000 -0.00000 -0.00000 1.88401 A21 1.92840 -0.00000 0.00000 -0.00000 -0.00000 1.92840 A22 1.90167 0.00000 0.00000 0.00000 0.00000 1.90167 A23 1.88102 0.00000 0.00000 -0.00000 -0.00000 1.88102 A24 1.89112 -0.00000 0.00000 -0.00000 -0.00000 1.89112 A25 1.95424 0.00000 0.00000 0.00000 0.00000 1.95424 A26 1.90679 -0.00000 0.00000 0.00000 0.00000 1.90679 A27 2.13826 -0.00000 0.00000 0.00000 0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 -0.00000 2.11112 A29 2.03381 0.00000 0.00000 0.00000 0.00000 2.03381 A30 1.91708 -0.00000 0.00000 -0.00000 -0.00000 1.91708 A31 1.93001 0.00000 0.00000 0.00000 0.00000 1.93001 A32 1.92168 0.00000 0.00000 0.00000 0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 -0.00000 1.90159 A34 1.89803 -0.00000 0.00000 0.00000 0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 -0.00000 1.89492 A36 1.98686 -0.00000 0.00000 -0.00000 -0.00000 1.98686 A37 2.11709 -0.00000 0.00000 0.00000 0.00000 2.11709 A38 2.17923 0.00000 0.00000 -0.00000 -0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 -0.00000 2.07531 A40 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 0.00000 0.00000 0.00000 2.15971 A42 2.12926 -0.00000 0.00000 -0.00000 -0.00000 2.12926 A43 2.05995 0.00000 0.00000 -0.00000 -0.00000 2.05995 A44 2.09396 0.00000 0.00000 0.00000 0.00000 2.09396 A45 2.00004 0.00000 0.00000 0.00000 0.00000 2.00004 A46 2.07563 -0.00000 0.00000 -0.00000 -0.00000 2.07563 A47 2.20751 0.00000 0.00000 0.00000 0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 -0.00000 2.04398 A49 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A50 2.12573 0.00000 0.00000 0.00000 0.00000 2.12574 A51 2.06683 -0.00000 0.00000 0.00000 0.00000 2.06683 A52 2.12231 0.00000 0.00000 0.00000 0.00000 2.12231 A53 2.09405 -0.00000 0.00000 -0.00000 -0.00000 2.09405 A54 1.92595 -0.00000 0.00000 -0.00000 -0.00000 1.92595 A55 2.14136 0.00000 0.00000 0.00000 0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 0.00000 0.00000 -0.00000 -0.00000 1.92422 A58 2.10746 0.00000 0.00000 0.00000 0.00000 2.10746 A59 2.25150 -0.00000 0.00000 -0.00000 -0.00000 2.25150 A60 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A61 2.08315 -0.00000 0.00000 -0.00000 -0.00000 2.08315 A62 2.13278 -0.00000 0.00000 0.00000 0.00000 2.13278 A63 2.12405 0.00000 0.00000 0.00000 0.00000 2.12405 A64 2.08444 -0.00000 0.00000 -0.00000 -0.00000 2.08444 A65 2.07469 -0.00000 0.00000 0.00000 0.00000 2.07469 A66 2.00370 -0.00000 0.00000 -0.00000 -0.00000 2.00370 A67 2.12316 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15632 0.00000 0.00000 0.00000 0.00000 2.15632 A69 2.10856 0.00000 0.00000 -0.00000 -0.00000 2.10856 A70 2.09969 -0.00000 0.00000 -0.00000 -0.00000 2.09969 A71 2.07492 0.00000 0.00000 0.00000 0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 -0.00000 2.10901 A73 2.07362 0.00000 0.00000 -0.00000 -0.00000 2.07361 A74 2.10055 -0.00000 0.00000 0.00000 0.00000 2.10056 A75 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A76 2.09978 0.00000 0.00000 0.00000 0.00000 2.09978 A77 2.09297 -0.00000 0.00000 -0.00000 -0.00000 2.09297 A78 2.08992 0.00000 0.00000 -0.00000 -0.00000 2.08992 A79 2.10074 0.00000 0.00000 0.00000 0.00000 2.10074 A80 2.09253 -0.00000 0.00000 -0.00000 -0.00000 2.09253 A81 2.09375 -0.00000 0.00000 0.00000 0.00000 2.09375 A82 2.09418 0.00000 0.00000 -0.00000 -0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 -0.00000 2.09526 A84 3.14182 0.00000 0.00000 -0.00000 -0.00000 3.14182 A85 3.14201 -0.00000 0.00000 -0.00000 -0.00000 3.14201 D1 0.00567 -0.00000 0.00000 -0.00000 -0.00000 0.00566 D2 -3.13051 -0.00000 0.00000 -0.00000 -0.00000 -3.13052 D3 -0.00498 0.00000 0.00000 0.00000 0.00000 -0.00498 D4 3.13793 0.00000 0.00000 -0.00000 -0.00000 3.13792 D5 -2.88953 -0.00000 0.00000 -0.00000 -0.00000 -2.88953 D6 -0.81257 0.00000 0.00000 -0.00000 -0.00000 -0.81257 D7 1.30987 0.00000 0.00000 -0.00000 -0.00000 1.30987 D8 3.02675 0.00000 0.00000 0.00001 0.00001 3.02675 D9 0.01447 0.00000 0.00000 0.00000 0.00000 0.01447 D10 -1.01144 0.00000 0.00000 0.00000 0.00000 -1.01144 D11 1.06432 -0.00000 0.00000 0.00000 0.00000 1.06432 D12 3.13146 0.00000 0.00000 0.00000 0.00000 3.13147 D13 1.97096 0.00000 0.00000 0.00001 0.00001 1.97097 D14 -2.23647 -0.00000 0.00000 0.00001 0.00001 -2.23646 D15 -0.16932 0.00000 0.00000 0.00001 0.00001 -0.16931 D16 -0.02084 -0.00000 0.00000 -0.00000 -0.00000 -0.02084 D17 3.12722 -0.00000 0.00000 -0.00000 -0.00000 3.12722 D18 -3.01607 -0.00000 0.00000 -0.00001 -0.00001 -3.01608 D19 0.13199 -0.00000 0.00000 -0.00001 -0.00001 0.13198 D20 -0.00463 0.00000 0.00000 0.00000 0.00000 -0.00462 D21 3.13133 0.00000 0.00000 0.00000 0.00000 3.13133 D22 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D23 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D24 -0.00384 -0.00000 0.00000 -0.00000 -0.00000 -0.00385 D25 3.13247 -0.00000 0.00000 0.00000 0.00000 3.13247 D26 0.01707 0.00000 0.00000 -0.00000 -0.00000 0.01707 D27 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13133 D28 -0.00810 0.00000 0.00000 0.00000 0.00000 -0.00810 D29 3.13888 -0.00000 0.00000 -0.00000 -0.00000 3.13888 D30 -0.92527 0.00000 0.00000 0.00000 0.00000 -0.92527 D31 1.22951 0.00000 0.00000 0.00000 0.00000 1.22951 D32 -3.00427 0.00000 0.00000 0.00000 0.00000 -3.00427 D33 -2.98642 0.00000 0.00000 0.00000 0.00000 -2.98642 D34 -0.83164 0.00000 0.00000 0.00000 0.00000 -0.83164 D35 1.21776 0.00000 0.00000 0.00000 0.00000 1.21776 D36 1.16959 -0.00000 0.00000 0.00000 0.00000 1.16959 D37 -2.95881 -0.00000 0.00000 0.00000 0.00000 -2.95881 D38 -0.90941 0.00000 0.00000 0.00000 0.00000 -0.90941 D39 1.28797 -0.00000 0.00000 0.00000 0.00000 1.28797 D40 -0.79419 -0.00000 0.00000 0.00000 0.00000 -0.79419 D41 -2.89833 -0.00000 0.00000 0.00000 0.00000 -2.89833 D42 -2.94954 -0.00000 0.00000 0.00000 0.00000 -2.94954 D43 1.25149 0.00000 0.00000 0.00000 0.00000 1.25149 D44 -0.85265 0.00000 0.00000 0.00000 0.00000 -0.85265 D45 -0.83356 -0.00000 0.00000 0.00000 0.00000 -0.83356 D46 -2.91572 0.00000 0.00000 0.00000 0.00000 -2.91572 D47 1.26332 -0.00000 0.00000 0.00000 0.00000 1.26332 D48 -3.04001 0.00000 0.00000 0.00000 0.00000 -3.04000 D49 0.10127 0.00000 0.00000 0.00000 0.00000 0.10128 D50 1.18378 0.00000 0.00000 0.00000 0.00000 1.18378 D51 -1.95812 0.00000 0.00000 0.00000 0.00000 -1.95812 D52 -0.93770 -0.00000 0.00000 0.00000 0.00000 -0.93770 D53 2.20358 -0.00000 0.00000 0.00000 0.00000 2.20358 D54 1.12645 0.00000 0.00000 -0.00000 -0.00000 1.12644 D55 -0.97295 0.00000 0.00000 -0.00000 -0.00000 -0.97295 D56 -3.06701 0.00000 0.00000 -0.00000 -0.00000 -3.06701 D57 -1.04232 -0.00000 0.00000 -0.00000 -0.00000 -1.04233 D58 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D59 1.04740 -0.00000 0.00000 -0.00000 -0.00000 1.04740 D60 -3.11334 0.00000 0.00000 -0.00000 -0.00000 -3.11335 D61 1.07045 0.00000 0.00000 -0.00000 -0.00000 1.07044 D62 -1.02361 0.00000 0.00000 -0.00000 -0.00000 -1.02362 D63 1.84481 0.00000 0.00000 0.00001 0.00001 1.84482 D64 -1.29075 0.00000 0.00000 0.00001 0.00001 -1.29074 D65 -2.27493 0.00000 0.00000 0.00001 0.00001 -2.27492 D66 0.87269 0.00000 0.00000 0.00001 0.00001 0.87270 D67 -0.18639 0.00000 0.00000 0.00001 0.00001 -0.18638 D68 2.96123 0.00000 0.00000 0.00001 0.00001 2.96124 D69 0.00562 0.00000 0.00000 -0.00000 -0.00000 0.00562 D70 3.13874 0.00000 0.00000 -0.00000 -0.00000 3.13874 D71 -3.13568 -0.00000 0.00000 -0.00000 -0.00000 -3.13568 D72 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D73 -3.14052 -0.00000 0.00000 -0.00000 -0.00000 -3.14052 D74 0.00756 0.00000 0.00000 -0.00000 -0.00000 0.00755 D75 0.00078 -0.00000 0.00000 0.00000 0.00000 0.00078 D76 -3.13433 0.00000 0.00000 0.00000 0.00000 -3.13433 D77 3.13576 0.00000 0.00000 0.00000 0.00000 3.13577 D78 -0.00300 0.00000 0.00000 0.00000 0.00000 -0.00300 D79 0.00252 0.00000 0.00000 0.00000 0.00000 0.00252 D80 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13624 D81 0.00087 0.00000 0.00000 0.00000 0.00000 0.00087 D82 -3.14062 0.00000 0.00000 -0.00000 -0.00000 -3.14062 D83 3.13586 -0.00000 0.00000 0.00000 0.00000 3.13586 D84 -0.00563 -0.00000 0.00000 0.00000 0.00000 -0.00563 D85 0.00361 -0.00000 0.00000 -0.00000 -0.00000 0.00361 D86 -3.13944 -0.00000 0.00000 0.00000 0.00000 -3.13943 D87 -3.13990 -0.00000 0.00000 -0.00000 -0.00000 -3.13990 D88 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D89 -3.07008 0.00000 0.00000 0.00004 0.00004 -3.07004 D90 0.07122 0.00000 0.00000 0.00004 0.00004 0.07126 D91 0.07350 0.00000 0.00000 0.00005 0.00005 0.07355 D92 -3.06839 0.00000 0.00000 0.00005 0.00005 -3.06834 D93 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D94 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D95 -0.00258 -0.00000 0.00000 0.00000 0.00000 -0.00258 D96 3.13805 0.00000 0.00000 0.00000 0.00000 3.13805 D97 3.13969 -0.00000 0.00000 -0.00000 -0.00000 3.13969 D98 -0.00093 -0.00000 0.00000 -0.00000 -0.00000 -0.00093 D99 -0.00200 -0.00000 0.00000 -0.00000 -0.00000 -0.00200 D100 3.14057 -0.00000 0.00000 -0.00000 -0.00000 3.14057 D101 -3.13959 0.00000 0.00000 0.00000 0.00000 -3.13959 D102 0.00739 0.00000 0.00000 0.00001 0.00001 0.00739 D103 0.00230 -0.00000 0.00000 0.00000 0.00000 0.00230 D104 -3.13391 0.00000 0.00000 0.00001 0.00001 -3.13390 D105 3.14043 -0.00000 0.00000 -0.00000 -0.00000 3.14043 D106 0.00046 0.00000 0.00000 -0.00000 -0.00000 0.00046 D107 -0.00145 -0.00000 0.00000 -0.00000 -0.00000 -0.00145 D108 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D109 -0.00170 0.00000 0.00000 -0.00000 -0.00000 -0.00170 D110 -3.14039 0.00000 0.00000 0.00000 0.00000 -3.14039 D111 3.13458 0.00000 0.00000 -0.00000 -0.00000 3.13457 D112 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00412 D113 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D114 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D115 3.13997 -0.00000 0.00000 0.00000 0.00000 3.13997 D116 -0.00103 -0.00000 0.00000 0.00000 0.00000 -0.00103 D117 0.00024 -0.00000 0.00000 -0.00000 -0.00000 0.00024 D118 -3.13993 -0.00000 0.00000 0.00000 0.00000 -3.13993 D119 3.13894 -0.00000 0.00000 -0.00000 -0.00000 3.13894 D120 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00123 D121 0.00060 -0.00000 0.00000 0.00000 0.00000 0.00060 D122 3.14076 -0.00000 0.00000 -0.00000 -0.00000 3.14076 D123 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D124 -0.00143 -0.00000 0.00000 -0.00000 -0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.466000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564434 2.599777 2 9 0 -3.557542 -0.955194 1.729969 3 9 0 -6.923255 -0.957183 -1.512641 4 8 0 -0.782797 0.323013 -1.210288 5 7 0 -2.190474 1.985942 0.815536 6 7 0 1.565188 -1.041342 0.233707 7 7 0 -1.982640 2.729247 -0.292325 8 7 0 -3.806290 3.454639 0.810997 9 7 0 8.667003 0.761043 -1.745551 10 6 0 -1.503977 -0.181571 -0.113332 11 6 0 -0.863019 -1.542983 0.272750 12 6 0 -1.380917 0.814006 1.059674 13 6 0 -2.968598 -0.394085 -0.487067 14 6 0 -0.774503 -2.470716 -0.935639 15 6 0 0.493436 -1.360966 0.887046 16 6 0 -3.929607 -0.773104 0.443008 17 6 0 -3.407209 -0.213346 -1.795956 18 6 0 2.658349 -0.932583 1.061960 19 6 0 -5.260548 -0.969036 0.133875 20 6 0 -4.733951 -0.399452 -2.159452 21 6 0 -3.286272 2.421629 1.449543 22 6 0 2.399021 -1.179763 2.382812 23 6 0 -5.637145 -0.774503 -1.182857 24 6 0 3.955751 -0.572924 0.480571 25 6 0 -2.976682 3.597027 -0.247151 26 6 0 5.120962 -0.528717 1.253753 27 6 0 4.036981 -0.265442 -0.881515 28 6 0 6.333023 -0.185301 0.687633 29 6 0 5.244344 0.078596 -1.459331 30 6 0 6.401073 0.120847 -0.675769 31 6 0 7.651087 0.474198 -1.265732 32 1 0 -1.516353 -1.984672 1.025796 33 1 0 -0.338586 1.115785 1.145175 34 1 0 -1.705198 0.377041 1.998915 35 1 0 -0.101486 -2.047687 -1.677021 36 1 0 -1.756170 -2.607088 -1.386158 37 1 0 -0.393834 -3.444389 -0.632697 38 1 0 -1.026783 1.259137 -1.300733 39 1 0 -2.679455 0.074519 -2.539658 40 1 0 -5.971759 -1.258711 0.891675 41 1 0 -5.066922 -0.258369 -3.176676 42 1 0 -3.653707 1.967989 2.354738 43 1 0 3.073732 -1.158490 3.221082 44 1 0 -3.098687 4.356357 -1.001202 45 1 0 5.086038 -0.768851 2.306782 46 1 0 3.137229 -0.299709 -1.477153 47 1 0 7.227841 -0.154814 1.291988 48 1 0 5.298199 0.315224 -2.512079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433318 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518677 4.240064 6.279773 0.000000 5 N 4.941227 3.369769 6.040000 2.975038 0.000000 6 N 2.557699 5.337470 8.666630 3.075649 4.858804 7 N 5.852290 4.488329 6.283996 2.841169 1.350205 8 N 7.008611 4.511432 5.880386 4.799394 2.183564 9 N 9.328494 12.824360 15.686385 9.475077 11.222493 10 C 3.786668 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384907 3.809208 12 C 3.543400 2.883932 6.361716 2.398239 1.445137 13 C 4.970093 2.361557 4.124099 2.411432 2.822548 14 C 3.954061 4.140963 6.358527 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977140 4.290720 16 C 5.210161 1.351983 3.580555 3.719849 3.282635 17 C 6.197010 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251723 9.921507 4.310581 5.664768 19 C 6.520912 2.334081 2.340032 4.850404 4.315311 20 C 7.351535 4.101266 2.349995 4.127286 4.583659 21 C 5.785902 3.399288 5.780878 4.212633 1.338865 22 C 1.710317 5.996439 10.105886 5.029182 5.791504 23 C 7.462298 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626054 11.066766 5.110336 6.666039 25 C 6.972038 4.996912 6.157738 4.057084 2.083992 26 C 4.692397 8.702017 12.365261 6.453782 7.744201 27 C 4.963131 8.060545 11.000163 4.866685 6.835928 28 C 6.063433 9.975093 13.459789 7.382098 8.796628 29 C 6.277312 9.418788 12.211722 6.037234 8.005593 30 C 6.748423 10.301429 13.394037 7.206564 8.917245 31 C 8.171208 11.689772 14.646544 8.435421 10.172187 32 H 2.788452 2.392098 6.060856 3.295995 4.032917 33 H 3.236867 3.872030 7.397232 2.524681 2.072517 34 H 3.184683 2.297468 6.429564 3.339570 2.055345 35 H 4.386795 4.974480 6.910337 2.510427 5.181397 36 H 4.820706 3.960295 5.425583 3.092552 5.111946 37 H 3.909470 4.667690 7.042289 3.831217 5.900321 38 H 5.131452 4.526937 6.302806 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892296 40 H 6.938939 2.573578 2.603267 5.817683 4.983140 41 H 8.298887 5.180633 2.589078 4.749571 5.408201 42 H 5.648160 2.990750 5.848350 4.863896 2.123798 43 H 2.442509 6.799893 11.062930 6.058441 6.586803 44 H 7.925269 5.990194 6.566780 4.655634 3.121579 45 H 4.421378 8.664809 12.603435 6.928576 7.922141 46 H 4.892390 7.452197 10.082007 3.978140 6.234183 47 H 6.760357 10.823906 14.448643 8.405952 9.670290 48 H 7.097905 9.901166 12.328091 6.218780 8.363286 6 7 8 9 10 6 N 0.000000 7 N 5.203954 0.000000 8 N 7.028505 2.251491 0.000000 9 N 7.589587 10.927058 13.014393 0.000000 10 C 3.206153 2.955338 4.401938 10.344153 0.000000 11 C 2.479790 4.452506 5.824842 10.010165 1.553489 12 C 3.578277 2.420356 3.594054 10.432295 1.543457 13 C 4.636127 3.281042 4.147213 11.760328 1.526419 14 C 2.980711 5.377087 6.881301 10.012106 2.539390 15 C 1.295247 4.924603 6.456274 8.845376 2.526140 16 C 5.505318 4.074047 4.245519 12.877033 2.557949 17 C 5.434137 3.598494 4.517697 12.113569 2.540576 18 C 1.375802 6.064805 7.816793 6.845028 4.389793 19 C 6.826849 4.960204 4.705557 14.159875 3.846171 20 C 6.768928 4.565592 4.953598 13.457475 3.829727 21 C 6.083345 2.197314 1.321087 12.483867 3.520767 22 C 2.309349 6.452572 7.902795 7.752271 4.739253 23 C 7.345166 5.140498 5.021268 14.397332 4.310281 24 C 2.448499 6.838581 8.750984 5.378753 5.505861 25 C 6.509553 1.320303 1.352110 12.077392 4.057656 26 C 3.734542 7.966546 9.785652 4.820136 6.773422 27 C 2.820550 6.749159 8.844235 4.820512 5.594583 28 C 4.865296 8.865955 10.773581 3.501916 7.877825 29 C 4.202003 7.785703 9.923006 3.501749 6.886163 30 C 5.056047 8.788483 10.840429 2.586257 7.930801 31 C 6.448515 9.941905 12.019456 1.159565 9.250582 32 H 3.318610 4.916899 5.905595 10.905047 2.132823 33 H 3.018000 2.715250 4.196056 9.464817 2.150606 34 H 3.977838 3.295395 3.911182 11.034085 2.194111 35 H 2.727896 5.317446 7.084589 9.207608 2.809714 36 H 4.013346 5.451993 6.765723 10.959745 2.750785 37 H 3.219171 6.383882 7.831073 10.051013 3.485418 38 H 3.790121 2.022814 4.123747 9.716761 1.926986 39 H 5.191695 3.547343 4.890998 11.394912 2.708207 40 H 7.568735 5.763569 5.187623 15.010920 4.704396 41 H 7.498577 5.172826 5.592599 13.845866 4.699421 42 H 6.386839 3.221634 2.148615 13.041050 3.915778 43 H 3.348707 7.281856 8.626945 7.722482 5.747009 44 H 7.239605 2.096557 2.144263 12.325250 4.891238 45 H 4.094908 8.304111 9.957346 5.620079 7.044867 46 H 2.438928 6.065596 8.218468 5.636988 4.838880 47 H 5.828510 9.780636 11.619447 3.483766 8.844224 48 H 4.828559 7.985326 10.187761 3.483556 7.229826 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524405 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483978 17 C 3.538415 3.649101 1.392205 3.573094 4.871402 18 C 3.659983 4.400709 5.861057 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432145 5.994423 5.376859 22 C 3.901948 4.473672 6.137169 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544272 6.993920 5.289855 3.574053 25 C 5.581897 3.464025 3.998324 6.491618 6.157095 26 C 6.148100 6.641912 8.275842 6.581892 4.716048 27 C 5.193693 5.855513 7.017854 5.293066 4.109099 28 C 7.334743 7.787290 9.377829 7.640358 5.960095 29 C 6.552062 7.126030 8.283788 6.557421 5.490806 30 C 7.512327 8.003224 9.385707 7.633651 6.287951 31 C 8.884028 9.332742 10.683536 8.931520 7.696379 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893254 4.193748 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718251 3.897208 2.125164 3.560889 4.885709 40 H 5.153940 5.039862 3.415770 5.640877 6.466005 41 H 5.587627 5.716930 3.413998 5.323682 6.974750 42 H 4.944648 2.859099 3.758274 6.230449 5.516780 43 H 4.933408 5.329758 7.130529 5.814566 3.485205 44 H 6.436100 4.443670 4.779953 7.212146 7.011177 45 H 6.334655 6.773641 8.533651 6.910541 4.843371 46 H 4.539810 5.299952 6.186299 4.506457 3.702072 47 H 8.272115 8.666216 10.353244 8.623413 6.853539 48 H 7.012048 7.590572 8.540710 6.864716 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743587 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410764 4.182222 6.836627 4.138279 4.804073 22 C 6.631723 7.218613 1.368576 7.985682 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887987 7.715248 1.466499 9.231319 9.083542 25 C 4.525752 4.135589 7.347429 5.119586 4.766207 26 C 9.090095 9.062554 2.502870 10.451016 10.430052 27 C 8.091885 7.500325 2.474429 9.379238 8.864555 28 C 10.282360 10.051921 3.768525 11.633218 11.429334 29 C 9.407745 8.663020 3.750569 10.676544 10.014244 30 C 10.429465 9.877697 4.258803 11.740390 11.245479 31 C 11.772342 11.092329 5.685475 13.067216 12.447939 32 H 2.762486 3.830824 4.305384 3.980707 4.797047 33 H 4.117811 4.453458 3.631026 5.440120 5.704010 34 H 2.948164 4.200767 4.651187 4.234478 5.202720 35 H 4.557806 3.782428 4.045017 5.573038 4.940563 36 H 3.381297 2.936641 5.318386 4.156245 3.786664 37 H 4.560109 4.568724 4.300796 5.513611 5.517178 38 H 3.949306 2.842513 4.895523 4.994759 4.151073 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353271 4.695450 7.065879 4.017498 5.210529 43 H 7.544069 8.250246 2.210291 8.889711 9.512424 44 H 5.393286 4.648549 8.085356 5.858485 5.160750 45 H 9.206276 9.448613 2.733142 10.574187 10.794252 46 H 7.338343 6.552767 2.660253 8.577066 7.901326 47 H 11.206770 11.074436 4.640916 12.568375 12.452180 48 H 9.750353 8.750791 4.615148 10.960726 10.063754 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761449 8.801034 0.000000 24 C 7.896400 2.531834 9.738135 0.000000 25 C 2.087147 7.657194 5.202296 8.122604 0.000000 26 C 8.912040 3.017880 11.033328 1.399100 9.211206 27 C 8.141511 3.764934 9.692196 1.398722 8.031971 28 C 9.995370 4.397608 12.129749 2.417550 10.092097 29 C 9.312506 4.943825 10.918380 2.418300 9.024079 30 C 10.181119 5.202204 12.082114 2.792497 10.010486 31 C 11.436390 6.605427 13.347031 4.219189 11.123805 32 H 4.767353 4.221318 4.829449 5.677519 5.908326 33 H 3.238320 3.780976 6.088320 4.662056 3.880037 34 H 2.642336 4.406318 5.187478 5.937520 4.126717 35 H 6.316094 4.846450 5.701642 4.826106 6.494157 36 H 5.972470 5.788610 4.296703 6.344174 6.424798 37 H 6.863824 4.692746 5.909592 5.329499 7.510079 38 H 3.744422 5.590427 5.040339 5.599565 3.221470 39 H 4.668070 7.182956 3.362987 7.318942 4.213312 40 H 4.589984 8.502922 2.156410 9.959656 5.817697 41 H 5.635158 9.353994 2.137022 9.740792 5.274021 42 H 1.077115 6.822364 4.895903 8.238482 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441037 44 H 3.128021 8.504409 5.727346 8.732614 1.077061 45 H 9.000532 2.719317 11.276713 2.156614 9.517926 46 H 7.565222 4.027254 8.792137 2.139464 7.353731 47 H 10.826331 5.055484 13.115515 3.397027 10.980781 48 H 9.686306 5.882192 11.069601 3.398077 9.185520 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702880 5.016059 6.812675 6.247266 7.051861 34 H 6.926191 6.456182 8.163865 7.768184 8.539977 35 H 6.178241 4.575602 7.103730 5.757288 6.927360 36 H 7.653999 6.268857 8.694867 7.498364 8.630579 37 H 6.517116 5.458913 7.590489 6.699537 7.673560 38 H 6.893227 5.304883 7.759300 6.383249 7.540512 39 H 8.694847 6.926436 9.576412 7.997107 9.269963 40 H 11.122610 10.213014 12.353198 11.537617 12.547790 41 H 11.112820 9.388763 12.037316 10.458730 11.743647 42 H 9.189153 8.637606 10.351361 9.863684 10.662763 43 H 2.908289 4.307747 4.241277 5.305488 5.281415 44 H 9.824022 8.502535 10.603583 9.386975 10.406291 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370125 3.318767 0.000000 34 H 9.909967 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970887 2.478190 4.894800 4.821658 1.768292 38 H 8.713368 4.021779 2.544922 3.482243 3.454396 39 H 10.416464 4.278496 4.487972 4.651810 3.448742 40 H 13.901054 4.516154 6.118425 4.701617 6.456066 41 H 12.881620 5.766059 6.551630 6.204166 5.486910 42 H 11.964013 4.685925 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596263 5.166210 5.904582 44 H 11.432357 6.842598 4.767221 5.174695 7.102938 45 H 4.570285 6.834524 5.858987 6.894109 6.664571 46 H 4.584599 5.546141 4.578375 5.999178 3.685735 47 H 2.667720 8.937571 7.673774 8.976737 8.131238 48 H 2.667347 8.015248 6.766812 8.330694 5.952920 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061704 4.609043 2.381088 0.000000 40 H 4.977733 6.181759 5.966489 4.938706 0.000000 41 H 4.436611 6.201638 4.705817 2.493313 4.286128 42 H 6.206954 6.988947 4.556937 5.337557 4.233853 43 H 6.830304 5.665771 6.565512 8.234415 9.341150 44 H 7.102120 8.264603 3.738353 4.569107 6.585325 45 H 7.989539 6.769640 7.381969 9.192504 11.158735 46 H 5.410881 4.803178 4.449732 5.924759 9.460691 47 H 9.690128 8.521482 8.767000 10.624906 13.251728 48 H 7.718272 7.075733 6.508742 7.981331 11.877489 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.392872 7.468860 0.000000 44 H 5.468302 4.156283 9.291931 0.000000 45 H 11.550390 9.158370 2.244356 10.207852 0.000000 46 H 8.378436 8.120508 4.776499 7.796931 4.282069 47 H 13.082083 11.137497 4.688858 11.499851 2.448300 48 H 10.402232 10.322508 6.323703 9.440402 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603209 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3115.4065692549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3115.3667530561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.64D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-91842.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40296675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3634 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3093 1173. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55912403 A.U. after 3 cycles NFock= 3 Conv=0.84D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000592 -0.000003367 -0.000002010 2 9 0.000000393 -0.000003330 -0.000000876 3 9 0.000000093 0.000000002 -0.000000523 4 8 -0.000000225 0.000001354 0.000000681 5 7 -0.000000566 -0.000001661 0.000002946 6 7 0.000000158 0.000000035 -0.000001305 7 7 -0.000000733 -0.000000109 0.000004016 8 7 -0.000001059 -0.000002210 0.000005192 9 7 -0.000000305 0.000004839 0.000000325 10 6 -0.000000014 -0.000000302 0.000000000 11 6 0.000000452 -0.000000592 -0.000001788 12 6 -0.000000188 -0.000001849 0.000001295 13 6 -0.000000019 -0.000000223 -0.000000156 14 6 0.000000621 0.000001025 -0.000003107 15 6 0.000000568 -0.000000935 -0.000001819 16 6 0.000000286 -0.000001732 -0.000000550 17 6 -0.000000081 0.000001403 0.000000231 18 6 0.000000265 -0.000000655 -0.000001590 19 6 0.000000340 -0.000001715 -0.000000605 20 6 -0.000000088 0.000001519 -0.000000008 21 6 -0.000000602 -0.000002894 0.000003657 22 6 0.000000509 -0.000002425 -0.000001542 23 6 0.000000039 -0.000000059 -0.000000455 24 6 0.000000226 0.000000502 -0.000000984 25 6 -0.000001039 -0.000000649 0.000005092 26 6 0.000000289 -0.000000173 -0.000000982 27 6 0.000000027 0.000002343 -0.000000692 28 6 0.000000139 0.000000993 -0.000000927 29 6 0.000000048 0.000003439 -0.000000090 30 6 0.000000003 0.000002785 -0.000000413 31 6 -0.000000773 0.000003766 0.000000323 32 1 0.000000655 -0.000001804 -0.000002408 33 1 -0.000000269 -0.000001626 0.000001653 34 1 0.000000054 -0.000003145 0.000000767 35 1 0.000000402 0.000002179 -0.000002569 36 1 0.000000619 0.000001336 -0.000003176 37 1 0.000000903 0.000000733 -0.000004426 38 1 -0.000000505 0.000001427 0.000001908 39 1 -0.000000299 0.000002605 0.000000474 40 1 0.000000389 -0.000002929 -0.000001016 41 1 -0.000000243 0.000002767 0.000000231 42 1 -0.000000368 -0.000004169 0.000003057 43 1 0.000000652 -0.000003398 -0.000001606 44 1 -0.000001380 0.000000441 0.000006213 45 1 0.000000386 -0.000001585 -0.000001321 46 1 -0.000000075 0.000002837 -0.000000534 47 1 0.000000095 0.000000380 -0.000000695 48 1 -0.000000371 0.000004825 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006213 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000060 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= 1.55D-11 DEPred=-9.47D-12 R=-1.63D+00 Trust test=-1.63D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 0 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00150 0.00269 0.00351 0.00373 0.00630 Eigenvalues --- 0.00847 0.00996 0.01311 0.01516 0.01600 Eigenvalues --- 0.01766 0.01875 0.01962 0.02123 0.02126 Eigenvalues --- 0.02181 0.02189 0.02208 0.02231 0.02237 Eigenvalues --- 0.02243 0.02248 0.02258 0.02286 0.02306 Eigenvalues --- 0.02316 0.02321 0.02322 0.02334 0.02510 Eigenvalues --- 0.02546 0.02661 0.03170 0.03273 0.04075 Eigenvalues --- 0.04939 0.05122 0.05222 0.05529 0.05671 Eigenvalues --- 0.05687 0.05749 0.06033 0.06567 0.06674 Eigenvalues --- 0.07536 0.08298 0.08473 0.09357 0.12440 Eigenvalues --- 0.14803 0.15173 0.15512 0.15936 0.15990 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16019 Eigenvalues --- 0.16036 0.16083 0.16098 0.16567 0.17296 Eigenvalues --- 0.18170 0.20122 0.20675 0.21909 0.22199 Eigenvalues --- 0.22650 0.22835 0.23107 0.24037 0.24102 Eigenvalues --- 0.24242 0.24631 0.24785 0.24982 0.25059 Eigenvalues --- 0.25240 0.25884 0.26798 0.27018 0.27976 Eigenvalues --- 0.28765 0.29509 0.29971 0.30652 0.32633 Eigenvalues --- 0.33245 0.33546 0.34092 0.34746 0.34981 Eigenvalues --- 0.35025 0.35065 0.35356 0.35496 0.35820 Eigenvalues --- 0.35935 0.35948 0.35982 0.36040 0.36069 Eigenvalues --- 0.36153 0.36368 0.36509 0.36595 0.36769 Eigenvalues --- 0.37456 0.41603 0.42435 0.42728 0.43124 Eigenvalues --- 0.43572 0.44877 0.45737 0.46463 0.47024 Eigenvalues --- 0.47232 0.47540 0.48106 0.48223 0.48443 Eigenvalues --- 0.48756 0.49759 0.50559 0.51098 0.53126 Eigenvalues --- 0.53566 0.53822 0.56017 0.57028 0.61909 Eigenvalues --- 0.65462 0.66226 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-6.39630020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31671 0.68329 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29431 0.00000 0.00000 -0.00000 0.00000 3.29431 R2 3.23203 0.00000 -0.00000 -0.00000 -0.00000 3.23203 R3 2.55488 -0.00000 0.00000 -0.00000 -0.00000 2.55488 R4 2.53266 0.00000 -0.00000 0.00000 -0.00000 2.53266 R5 2.65775 -0.00000 -0.00000 0.00000 -0.00000 2.65775 R6 1.83609 -0.00000 0.00000 -0.00000 -0.00000 1.83609 R7 2.55152 -0.00000 0.00000 -0.00000 -0.00000 2.55152 R8 2.73091 0.00000 0.00000 -0.00000 -0.00000 2.73091 R9 2.53009 -0.00000 0.00000 -0.00000 0.00000 2.53009 R10 2.44766 -0.00000 -0.00000 -0.00000 -0.00000 2.44766 R11 2.59989 -0.00000 0.00000 0.00000 0.00000 2.59989 R12 2.49501 -0.00000 -0.00000 0.00000 -0.00000 2.49501 R13 2.49649 -0.00000 -0.00000 0.00000 -0.00000 2.49649 R14 2.55512 0.00000 0.00000 0.00000 0.00000 2.55512 R15 2.19126 0.00000 0.00000 0.00000 0.00000 2.19126 R16 2.93567 0.00000 0.00000 -0.00000 0.00000 2.93567 R17 2.91671 0.00000 0.00000 -0.00000 0.00000 2.91671 R18 2.88451 0.00000 0.00000 -0.00000 0.00000 2.88451 R19 2.88375 0.00000 -0.00000 0.00000 -0.00000 2.88375 R20 2.83488 -0.00000 -0.00000 -0.00000 -0.00000 2.83488 R21 2.06059 -0.00000 -0.00000 -0.00000 -0.00000 2.06059 R22 2.05697 -0.00000 0.00000 -0.00000 -0.00000 2.05697 R23 2.05126 -0.00000 -0.00000 -0.00000 -0.00000 2.05126 R24 2.62681 -0.00000 0.00000 -0.00000 0.00000 2.62681 R25 2.63089 -0.00000 0.00000 -0.00000 -0.00000 2.63089 R26 2.05412 -0.00000 -0.00000 0.00000 -0.00000 2.05412 R27 2.05732 -0.00000 -0.00000 -0.00000 -0.00000 2.05732 R28 2.05687 -0.00000 -0.00000 0.00000 -0.00000 2.05687 R29 2.60848 -0.00000 -0.00000 0.00000 -0.00000 2.60848 R30 2.62326 0.00000 0.00000 0.00000 0.00000 2.62326 R31 2.04019 -0.00000 -0.00000 -0.00000 -0.00000 2.04019 R32 2.58623 0.00000 0.00000 0.00000 0.00000 2.58623 R33 2.77128 0.00000 0.00000 0.00000 0.00000 2.77128 R34 2.61401 0.00000 0.00000 -0.00000 0.00000 2.61401 R35 2.03880 0.00000 0.00000 -0.00000 0.00000 2.03880 R36 2.61176 0.00000 -0.00000 0.00000 -0.00000 2.61176 R37 2.04013 0.00000 -0.00000 0.00000 0.00000 2.04013 R38 2.03545 -0.00000 0.00000 -0.00000 -0.00000 2.03545 R39 2.03388 0.00000 0.00000 -0.00000 0.00000 2.03388 R40 2.64392 0.00000 0.00000 0.00000 0.00000 2.64392 R41 2.64320 0.00000 -0.00000 0.00000 0.00000 2.64320 R42 2.03535 0.00000 -0.00000 0.00000 -0.00000 2.03535 R43 2.60996 -0.00000 -0.00000 -0.00000 -0.00000 2.60996 R44 2.04209 0.00000 -0.00000 0.00000 -0.00000 2.04209 R45 2.61163 -0.00000 0.00000 -0.00000 -0.00000 2.61163 R46 2.04013 -0.00000 -0.00000 0.00000 -0.00000 2.04013 R47 2.64374 -0.00000 -0.00000 -0.00000 -0.00000 2.64374 R48 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04132 R49 2.64141 -0.00000 -0.00000 -0.00000 -0.00000 2.64141 R50 2.04158 -0.00000 -0.00000 -0.00000 -0.00000 2.04158 R51 2.69606 -0.00000 -0.00000 -0.00000 -0.00000 2.69606 A1 1.56027 -0.00000 -0.00000 0.00000 -0.00000 1.56027 A2 1.86451 -0.00000 0.00000 0.00000 0.00000 1.86451 A3 2.09304 0.00000 -0.00000 -0.00000 -0.00000 2.09304 A4 1.91281 0.00000 -0.00000 0.00000 -0.00000 1.91281 A5 2.26841 -0.00000 -0.00000 0.00000 -0.00000 2.26841 A6 1.95336 0.00000 0.00000 -0.00000 0.00000 1.95336 A7 1.79042 -0.00000 -0.00000 0.00000 -0.00000 1.79042 A8 1.79168 -0.00000 -0.00000 -0.00000 -0.00000 1.79168 A9 1.87202 0.00000 -0.00000 -0.00000 -0.00000 1.87202 A10 1.89701 0.00000 -0.00000 0.00000 -0.00000 1.89701 A11 1.92943 -0.00000 0.00000 -0.00000 0.00000 1.92943 A12 1.92144 -0.00000 0.00000 0.00000 0.00000 1.92144 A13 1.91211 0.00000 0.00000 -0.00000 0.00000 1.91211 A14 1.93091 0.00000 -0.00000 0.00000 -0.00000 1.93091 A15 1.93897 0.00000 -0.00000 -0.00000 -0.00000 1.93897 A16 1.94820 -0.00000 0.00000 0.00000 0.00000 1.94820 A17 1.85397 -0.00000 0.00000 0.00000 0.00000 1.85397 A18 1.92364 -0.00000 -0.00000 0.00000 0.00000 1.92364 A19 1.91278 -0.00000 -0.00000 0.00000 -0.00000 1.91278 A20 1.88401 0.00000 0.00000 -0.00000 0.00000 1.88401 A21 1.92840 0.00000 0.00000 -0.00000 0.00000 1.92840 A22 1.90167 -0.00000 -0.00000 0.00000 -0.00000 1.90167 A23 1.88102 -0.00000 0.00000 0.00000 0.00000 1.88102 A24 1.89112 0.00000 0.00000 0.00000 0.00000 1.89112 A25 1.95424 -0.00000 -0.00000 -0.00000 -0.00000 1.95424 A26 1.90679 0.00000 -0.00000 -0.00000 -0.00000 1.90679 A27 2.13826 -0.00000 -0.00000 -0.00000 -0.00000 2.13826 A28 2.11112 -0.00000 0.00000 -0.00000 0.00000 2.11112 A29 2.03381 0.00000 -0.00000 0.00000 -0.00000 2.03381 A30 1.91708 0.00000 0.00000 0.00000 0.00000 1.91708 A31 1.93001 -0.00000 -0.00000 0.00000 -0.00000 1.93001 A32 1.92168 0.00000 -0.00000 0.00000 -0.00000 1.92168 A33 1.90159 -0.00000 0.00000 -0.00000 0.00000 1.90159 A34 1.89803 -0.00000 -0.00000 -0.00000 -0.00000 1.89803 A35 1.89492 -0.00000 0.00000 -0.00000 0.00000 1.89492 A36 1.98686 0.00000 0.00000 -0.00000 0.00000 1.98686 A37 2.11709 0.00000 -0.00000 -0.00000 -0.00000 2.11709 A38 2.17923 -0.00000 0.00000 0.00000 0.00000 2.17923 A39 2.07531 -0.00000 0.00000 -0.00000 0.00000 2.07531 A40 2.04813 0.00000 0.00000 -0.00000 -0.00000 2.04813 A41 2.15971 0.00000 -0.00000 0.00000 -0.00000 2.15971 A42 2.12926 0.00000 0.00000 -0.00000 0.00000 2.12926 A43 2.05995 0.00000 0.00000 0.00000 0.00000 2.05995 A44 2.09396 -0.00000 -0.00000 -0.00000 -0.00000 2.09396 A45 2.00004 -0.00000 -0.00000 0.00000 -0.00000 2.00004 A46 2.07563 0.00000 0.00000 -0.00000 0.00000 2.07563 A47 2.20751 -0.00000 -0.00000 0.00000 -0.00000 2.20751 A48 2.04398 -0.00000 0.00000 -0.00000 0.00000 2.04398 A49 2.11347 0.00000 0.00000 -0.00000 0.00000 2.11347 A50 2.12574 -0.00000 -0.00000 0.00000 -0.00000 2.12573 A51 2.06683 -0.00000 -0.00000 -0.00000 -0.00000 2.06683 A52 2.12231 0.00000 -0.00000 0.00000 -0.00000 2.12231 A53 2.09405 0.00000 0.00000 -0.00000 0.00000 2.09405 A54 1.92595 0.00000 0.00000 -0.00000 0.00000 1.92595 A55 2.14136 -0.00000 -0.00000 0.00000 -0.00000 2.14136 A56 2.21586 -0.00000 0.00000 -0.00000 -0.00000 2.21586 A57 1.92422 -0.00000 0.00000 -0.00000 0.00000 1.92422 A58 2.10746 0.00000 -0.00000 0.00000 -0.00000 2.10746 A59 2.25150 0.00000 0.00000 -0.00000 0.00000 2.25150 A60 2.06726 0.00000 -0.00000 0.00000 -0.00000 2.06726 A61 2.08315 0.00000 0.00000 -0.00000 0.00000 2.08315 A62 2.13278 -0.00000 -0.00000 -0.00000 -0.00000 2.13278 A63 2.12405 0.00000 -0.00000 -0.00000 -0.00000 2.12405 A64 2.08444 0.00000 0.00000 0.00000 0.00000 2.08444 A65 2.07469 -0.00000 -0.00000 -0.00000 -0.00000 2.07469 A66 2.00370 0.00000 0.00000 -0.00000 0.00000 2.00370 A67 2.12316 -0.00000 -0.00000 0.00000 -0.00000 2.12316 A68 2.15632 -0.00000 -0.00000 -0.00000 -0.00000 2.15632 A69 2.10856 -0.00000 0.00000 -0.00000 0.00000 2.10856 A70 2.09969 0.00000 0.00000 -0.00000 0.00000 2.09969 A71 2.07492 0.00000 -0.00000 0.00000 -0.00000 2.07492 A72 2.10901 -0.00000 0.00000 -0.00000 0.00000 2.10901 A73 2.07361 -0.00000 0.00000 -0.00000 0.00000 2.07361 A74 2.10056 0.00000 -0.00000 0.00000 -0.00000 2.10055 A75 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A76 2.09978 -0.00000 -0.00000 -0.00000 -0.00000 2.09978 A77 2.09297 0.00000 0.00000 0.00000 0.00000 2.09297 A78 2.08992 0.00000 0.00000 0.00000 0.00000 2.08992 A79 2.10074 -0.00000 -0.00000 -0.00000 -0.00000 2.10074 A80 2.09253 0.00000 0.00000 0.00000 0.00000 2.09253 A81 2.09375 0.00000 -0.00000 0.00000 -0.00000 2.09375 A82 2.09418 -0.00000 0.00000 -0.00000 0.00000 2.09418 A83 2.09526 -0.00000 0.00000 -0.00000 0.00000 2.09526 A84 3.14182 -0.00000 0.00000 -0.00000 0.00000 3.14182 A85 3.14201 0.00000 0.00000 -0.00000 0.00000 3.14201 D1 0.00566 0.00000 0.00000 -0.00000 0.00000 0.00567 D2 -3.13052 0.00000 0.00000 -0.00000 0.00000 -3.13051 D3 -0.00498 -0.00000 -0.00000 0.00000 -0.00000 -0.00498 D4 3.13792 -0.00000 0.00000 0.00000 0.00000 3.13792 D5 -2.88953 0.00000 0.00000 -0.00000 0.00000 -2.88953 D6 -0.81257 -0.00000 0.00000 -0.00000 0.00000 -0.81257 D7 1.30987 -0.00000 0.00000 -0.00000 0.00000 1.30987 D8 3.02675 -0.00000 -0.00000 0.00000 -0.00000 3.02675 D9 0.01447 -0.00000 -0.00000 0.00000 -0.00000 0.01447 D10 -1.01144 -0.00000 -0.00000 0.00000 -0.00000 -1.01144 D11 1.06432 -0.00000 -0.00000 0.00000 -0.00000 1.06432 D12 3.13147 -0.00000 -0.00000 0.00000 -0.00000 3.13147 D13 1.97097 -0.00000 -0.00001 0.00000 -0.00000 1.97096 D14 -2.23646 0.00000 -0.00001 0.00000 -0.00000 -2.23646 D15 -0.16931 -0.00000 -0.00001 0.00000 -0.00000 -0.16932 D16 -0.02084 0.00000 0.00000 -0.00000 0.00000 -0.02084 D17 3.12722 0.00000 0.00000 -0.00000 0.00000 3.12722 D18 -3.01608 0.00000 0.00000 -0.00000 0.00000 -3.01607 D19 0.13198 0.00000 0.00000 -0.00000 0.00000 0.13198 D20 -0.00462 -0.00000 -0.00000 0.00000 -0.00000 -0.00463 D21 3.13133 -0.00000 -0.00000 0.00000 -0.00000 3.13133 D22 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D23 -3.13918 -0.00000 -0.00000 -0.00000 -0.00000 -3.13918 D24 -0.00385 0.00000 0.00000 -0.00000 0.00000 -0.00384 D25 3.13247 0.00000 -0.00000 0.00000 -0.00000 3.13247 D26 0.01707 -0.00000 0.00000 -0.00000 0.00000 0.01707 D27 -3.13133 0.00000 -0.00000 0.00000 -0.00000 -3.13133 D28 -0.00810 -0.00000 -0.00000 0.00000 -0.00000 -0.00810 D29 3.13888 0.00000 0.00000 -0.00000 0.00000 3.13888 D30 -0.92527 -0.00000 -0.00000 -0.00000 -0.00000 -0.92527 D31 1.22951 -0.00000 -0.00000 -0.00000 -0.00000 1.22951 D32 -3.00427 -0.00000 -0.00000 -0.00000 -0.00000 -3.00427 D33 -2.98642 -0.00000 -0.00000 -0.00000 -0.00000 -2.98642 D34 -0.83164 -0.00000 -0.00000 -0.00000 -0.00000 -0.83164 D35 1.21776 -0.00000 -0.00000 -0.00000 -0.00000 1.21776 D36 1.16959 -0.00000 -0.00000 -0.00000 -0.00000 1.16959 D37 -2.95881 -0.00000 -0.00000 -0.00000 -0.00000 -2.95881 D38 -0.90941 -0.00000 -0.00000 -0.00000 -0.00000 -0.90941 D39 1.28797 0.00000 -0.00000 0.00000 -0.00000 1.28797 D40 -0.79419 -0.00000 -0.00000 -0.00000 -0.00000 -0.79419 D41 -2.89833 0.00000 -0.00000 -0.00000 -0.00000 -2.89833 D42 -2.94954 0.00000 -0.00000 0.00000 -0.00000 -2.94954 D43 1.25149 -0.00000 -0.00000 -0.00000 -0.00000 1.25149 D44 -0.85265 0.00000 -0.00000 0.00000 -0.00000 -0.85265 D45 -0.83356 0.00000 -0.00000 0.00000 -0.00000 -0.83356 D46 -2.91572 -0.00000 -0.00000 0.00000 -0.00000 -2.91572 D47 1.26332 0.00000 -0.00000 0.00000 -0.00000 1.26332 D48 -3.04000 -0.00000 -0.00000 0.00000 -0.00000 -3.04001 D49 0.10128 -0.00000 -0.00000 -0.00000 -0.00000 0.10128 D50 1.18378 -0.00000 -0.00000 0.00000 -0.00000 1.18378 D51 -1.95812 -0.00000 -0.00000 0.00000 -0.00000 -1.95812 D52 -0.93770 0.00000 -0.00000 0.00000 -0.00000 -0.93770 D53 2.20358 0.00000 -0.00000 -0.00000 -0.00000 2.20358 D54 1.12644 -0.00000 0.00000 -0.00000 0.00000 1.12645 D55 -0.97295 -0.00000 0.00000 -0.00000 0.00000 -0.97295 D56 -3.06701 -0.00000 0.00000 -0.00000 0.00000 -3.06701 D57 -1.04233 0.00000 0.00000 -0.00000 0.00000 -1.04232 D58 3.14146 0.00000 0.00000 -0.00000 0.00000 3.14146 D59 1.04740 0.00000 0.00000 -0.00000 0.00000 1.04740 D60 -3.11335 -0.00000 0.00000 -0.00000 0.00000 -3.11334 D61 1.07044 -0.00000 0.00000 -0.00000 0.00000 1.07045 D62 -1.02362 -0.00000 0.00000 -0.00000 0.00000 -1.02362 D63 1.84482 -0.00000 -0.00001 0.00000 -0.00001 1.84482 D64 -1.29074 -0.00000 -0.00001 -0.00000 -0.00001 -1.29074 D65 -2.27492 -0.00000 -0.00001 0.00000 -0.00001 -2.27493 D66 0.87270 -0.00000 -0.00001 -0.00000 -0.00001 0.87270 D67 -0.18638 -0.00000 -0.00001 0.00000 -0.00001 -0.18639 D68 2.96124 -0.00000 -0.00001 -0.00000 -0.00001 2.96124 D69 0.00562 -0.00000 0.00000 -0.00000 0.00000 0.00562 D70 3.13874 -0.00000 0.00000 -0.00000 0.00000 3.13874 D71 -3.13568 0.00000 0.00000 -0.00000 0.00000 -3.13568 D72 -0.00255 0.00000 0.00000 -0.00000 0.00000 -0.00255 D73 -3.14052 0.00000 0.00000 0.00000 0.00000 -3.14052 D74 0.00755 -0.00000 0.00000 0.00000 0.00000 0.00756 D75 0.00078 0.00000 -0.00000 0.00000 -0.00000 0.00078 D76 -3.13433 -0.00000 -0.00000 -0.00000 -0.00000 -3.13433 D77 3.13577 -0.00000 -0.00000 0.00000 -0.00000 3.13576 D78 -0.00300 -0.00000 -0.00000 0.00000 -0.00000 -0.00300 D79 0.00252 -0.00000 -0.00000 0.00000 -0.00000 0.00252 D80 -3.13624 -0.00000 -0.00000 -0.00000 -0.00000 -3.13624 D81 0.00087 -0.00000 -0.00000 0.00000 -0.00000 0.00087 D82 -3.14062 -0.00000 0.00000 -0.00000 0.00000 -3.14062 D83 3.13586 0.00000 -0.00000 0.00000 -0.00000 3.13586 D84 -0.00563 0.00000 -0.00000 -0.00000 -0.00000 -0.00563 D85 0.00361 0.00000 0.00000 -0.00000 0.00000 0.00361 D86 -3.13943 -0.00000 -0.00000 -0.00000 -0.00000 -3.13944 D87 -3.13990 0.00000 0.00000 -0.00000 0.00000 -3.13990 D88 0.00024 -0.00000 -0.00000 0.00000 -0.00000 0.00024 D89 -3.07004 -0.00000 -0.00003 -0.00000 -0.00003 -3.07007 D90 0.07126 -0.00000 -0.00003 -0.00000 -0.00003 0.07123 D91 0.07355 -0.00000 -0.00003 -0.00000 -0.00003 0.07352 D92 -3.06834 -0.00000 -0.00003 -0.00000 -0.00003 -3.06837 D93 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D94 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D95 -0.00258 0.00000 -0.00000 0.00000 -0.00000 -0.00258 D96 3.13805 0.00000 -0.00000 0.00000 -0.00000 3.13805 D97 3.13969 0.00000 0.00000 -0.00000 0.00000 3.13969 D98 -0.00093 0.00000 0.00000 -0.00000 0.00000 -0.00093 D99 -0.00200 0.00000 0.00000 0.00000 0.00000 -0.00200 D100 3.14057 0.00000 0.00000 0.00000 0.00000 3.14057 D101 -3.13959 -0.00000 -0.00000 0.00000 -0.00000 -3.13959 D102 0.00739 -0.00000 -0.00000 -0.00000 -0.00000 0.00739 D103 0.00230 0.00000 -0.00000 -0.00000 -0.00000 0.00230 D104 -3.13390 -0.00000 -0.00000 -0.00000 -0.00000 -3.13391 D105 3.14043 0.00000 0.00000 0.00000 0.00000 3.14043 D106 0.00046 -0.00000 0.00000 -0.00000 0.00000 0.00046 D107 -0.00145 0.00000 0.00000 0.00000 0.00000 -0.00145 D108 -3.14142 -0.00000 0.00000 -0.00000 0.00000 -3.14142 D109 -0.00170 -0.00000 0.00000 0.00000 0.00000 -0.00170 D110 -3.14039 -0.00000 -0.00000 -0.00000 -0.00000 -3.14039 D111 3.13457 -0.00000 0.00000 0.00000 0.00000 3.13458 D112 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00411 D113 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 D114 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D115 3.13997 0.00000 -0.00000 0.00000 -0.00000 3.13997 D116 -0.00103 0.00000 -0.00000 -0.00000 -0.00000 -0.00103 D117 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D118 -3.13993 0.00000 -0.00000 -0.00000 -0.00000 -3.13993 D119 3.13894 0.00000 0.00000 0.00000 0.00000 3.13894 D120 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D121 0.00060 0.00000 -0.00000 0.00000 -0.00000 0.00060 D122 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 D123 -3.14159 0.00000 -0.00000 0.00000 -0.00000 -3.14159 D124 -0.00143 0.00000 0.00000 0.00000 0.00000 -0.00143 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.283700D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7433 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7103 -DE/DX = 0.0 ! ! R3 R(2,16) 1.352 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3402 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4064 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9716 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3502 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4451 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3389 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2952 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3758 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3203 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3211 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3521 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1596 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5535 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5435 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5264 -DE/DX = 0.0 ! ! R19 R(11,14) 1.526 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5002 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0904 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0885 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0855 -DE/DX = 0.0 ! ! R24 R(13,16) 1.39 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3922 -DE/DX = 0.0 ! ! R26 R(14,35) 1.087 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0887 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0884 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3803 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3882 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0796 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3686 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4665 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3833 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0789 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3821 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0796 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0771 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0763 -DE/DX = 0.0 ! ! R40 R(24,26) 1.3991 -DE/DX = 0.0 ! ! R41 R(24,27) 1.3987 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0771 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3811 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0806 -DE/DX = 0.0 ! ! R45 R(27,29) 1.382 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0796 -DE/DX = 0.0 ! ! R47 R(28,30) 1.399 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0802 -DE/DX = 0.0 ! ! R49 R(29,30) 1.3978 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0804 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4267 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.3969 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.8283 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.9223 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.5959 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.9702 -DE/DX = 0.0 ! ! A6 A(15,6,18) 111.9196 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.5837 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6557 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.2586 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.6906 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.5483 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.0906 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.5561 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.6332 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.0948 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.6237 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2247 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.2167 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.5943 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9459 -DE/DX = 0.0 ! ! A21 A(5,12,10) 110.4894 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9578 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.7747 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.3533 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.9699 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2513 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.5134 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.9581 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5286 -DE/DX = 0.0 ! ! A30 A(11,14,35) 109.8406 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5813 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1042 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.9533 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.7491 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5709 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.8386 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.3002 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8605 -DE/DX = 0.0 ! ! A39 A(2,16,13) 118.9065 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.3493 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.7425 -DE/DX = 0.0 ! ! A42 A(13,17,20) 121.9977 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0263 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.975 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.594 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9251 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4809 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.1115 -DE/DX = 0.0 ! ! A49 A(16,19,40) 121.0926 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7956 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4204 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5997 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.98 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3489 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6907 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9592 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.2499 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.7486 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0014 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.4451 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.3556 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.1992 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.6992 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4297 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.8711 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8035 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.648 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5478 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8116 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3033 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.8844 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8376 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8094 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3529 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7729 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.3085 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9184 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7435 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3636 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8929 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9632 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9875 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0493 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 180.0132 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.024 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3247 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.3653 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2853 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7898 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -165.5579 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -46.5568 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 75.0501 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 173.42 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.8292 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -57.9512 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 60.9812 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.4198 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 112.9278 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -128.1398 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -9.7012 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.194 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.1764 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -172.8083 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 7.5621 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.265 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.4121 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0371 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.862 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.2203 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4773 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.9778 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4123 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4643 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8446 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.0141 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.4457 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.132 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.1094 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.6497 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.7726 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.0126 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.5276 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -52.1053 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 73.7953 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -45.5035 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -166.0619 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -168.996 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 71.7051 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -48.8533 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -47.7597 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -167.0586 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 72.383 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.1795 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 5.8027 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 67.8256 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -112.1922 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -53.7265 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 126.2557 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5406 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.7459 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.7268 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -59.7208 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.9927 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 60.0118 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.3815 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 61.332 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.6489 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 105.7002 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -73.9542 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -130.3438 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 50.0018 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -10.6792 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 169.6664 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.3219 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.8367 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.6611 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.1462 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9387 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4329 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.0445 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.5839 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.6661 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1717 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1442 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6936 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.0501 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9442 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6715 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.3228 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.2067 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.8764 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9032 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0137 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -175.9018 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 4.0812 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 4.2123 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -175.8047 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9843 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) -0.0395 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1477 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.7971 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8911 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.0532 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1145 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.9412 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8852 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.4235 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1318 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.5595 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9334 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0264 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0832 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9901 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0976 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9313 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.598 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.2357 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0013 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9644 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9068 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0589 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0135 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9046 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8479 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0703 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0343 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9525 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9998 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.746708 -1.564434 2.599777 2 9 0 -3.557542 -0.955194 1.729969 3 9 0 -6.923255 -0.957183 -1.512641 4 8 0 -0.782797 0.323013 -1.210288 5 7 0 -2.190474 1.985942 0.815536 6 7 0 1.565188 -1.041342 0.233707 7 7 0 -1.982640 2.729247 -0.292325 8 7 0 -3.806290 3.454639 0.810997 9 7 0 8.667003 0.761043 -1.745551 10 6 0 -1.503977 -0.181571 -0.113332 11 6 0 -0.863019 -1.542983 0.272750 12 6 0 -1.380917 0.814006 1.059674 13 6 0 -2.968598 -0.394085 -0.487067 14 6 0 -0.774503 -2.470716 -0.935639 15 6 0 0.493436 -1.360966 0.887046 16 6 0 -3.929607 -0.773104 0.443008 17 6 0 -3.407209 -0.213346 -1.795956 18 6 0 2.658349 -0.932583 1.061960 19 6 0 -5.260548 -0.969036 0.133875 20 6 0 -4.733951 -0.399452 -2.159452 21 6 0 -3.286272 2.421629 1.449543 22 6 0 2.399021 -1.179763 2.382812 23 6 0 -5.637145 -0.774503 -1.182857 24 6 0 3.955751 -0.572924 0.480571 25 6 0 -2.976682 3.597027 -0.247151 26 6 0 5.120962 -0.528717 1.253753 27 6 0 4.036981 -0.265442 -0.881515 28 6 0 6.333023 -0.185301 0.687633 29 6 0 5.244344 0.078596 -1.459331 30 6 0 6.401073 0.120847 -0.675769 31 6 0 7.651087 0.474198 -1.265732 32 1 0 -1.516353 -1.984672 1.025796 33 1 0 -0.338586 1.115785 1.145175 34 1 0 -1.705198 0.377041 1.998915 35 1 0 -0.101486 -2.047687 -1.677021 36 1 0 -1.756170 -2.607088 -1.386158 37 1 0 -0.393834 -3.444389 -0.632697 38 1 0 -1.026783 1.259137 -1.300733 39 1 0 -2.679455 0.074519 -2.539658 40 1 0 -5.971759 -1.258711 0.891675 41 1 0 -5.066922 -0.258369 -3.176676 42 1 0 -3.653707 1.967989 2.354738 43 1 0 3.073732 -1.158490 3.221082 44 1 0 -3.098687 4.356357 -1.001202 45 1 0 5.086038 -0.768851 2.306782 46 1 0 3.137229 -0.299709 -1.477153 47 1 0 7.227841 -0.154814 1.291988 48 1 0 5.298199 0.315224 -2.512079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433318 0.000000 3 F 8.724051 4.673601 0.000000 4 O 4.518677 4.240064 6.279773 0.000000 5 N 4.941227 3.369769 6.040000 2.975038 0.000000 6 N 2.557699 5.337470 8.666630 3.075649 4.858804 7 N 5.852290 4.488329 6.283996 2.841169 1.350205 8 N 7.008611 4.511432 5.880386 4.799394 2.183564 9 N 9.328494 12.824360 15.686385 9.475077 11.222493 10 C 3.786668 2.865899 5.650505 1.406421 2.456051 11 C 2.829618 3.119204 6.344859 2.384907 3.809208 12 C 3.543400 2.883932 6.361716 2.398239 1.445137 13 C 4.970093 2.361557 4.124099 2.411432 2.822548 14 C 3.954061 4.140963 6.358527 2.807209 4.993334 15 C 1.743272 4.157595 7.805693 2.977140 4.290720 16 C 5.210161 1.351983 3.580555 3.719849 3.282635 17 C 6.197010 3.606257 3.605016 2.741939 3.624528 18 C 2.533473 6.251723 9.921507 4.310581 5.664768 19 C 6.520912 2.334081 2.340032 4.850404 4.315311 20 C 7.351535 4.101266 2.349995 4.127286 4.583659 21 C 5.785902 3.399288 5.780878 4.212633 1.338865 22 C 1.710317 5.996439 10.105886 5.029182 5.791504 23 C 7.462298 3.583567 1.340227 4.976946 4.846975 24 C 3.971408 7.626054 11.066766 5.110336 6.666039 25 C 6.972038 4.996912 6.157738 4.057084 2.083992 26 C 4.692397 8.702017 12.365261 6.453782 7.744201 27 C 4.963131 8.060545 11.000163 4.866685 6.835928 28 C 6.063433 9.975093 13.459789 7.382098 8.796628 29 C 6.277312 9.418788 12.211722 6.037234 8.005593 30 C 6.748423 10.301429 13.394037 7.206564 8.917245 31 C 8.171208 11.689772 14.646544 8.435421 10.172187 32 H 2.788452 2.392098 6.060856 3.295995 4.032917 33 H 3.236867 3.872030 7.397232 2.524681 2.072517 34 H 3.184683 2.297468 6.429564 3.339570 2.055345 35 H 4.386795 4.974480 6.910337 2.510427 5.181397 36 H 4.820706 3.960295 5.425583 3.092552 5.111946 37 H 3.909470 4.667690 7.042289 3.831217 5.900321 38 H 5.131452 4.526937 6.302806 0.971615 2.522105 39 H 6.390505 4.478958 4.486537 2.329439 3.892296 40 H 6.938939 2.573578 2.603267 5.817683 4.983140 41 H 8.298887 5.180633 2.589078 4.749571 5.408201 42 H 5.648160 2.990750 5.848350 4.863896 2.123798 43 H 2.442509 6.799893 11.062930 6.058441 6.586803 44 H 7.925269 5.990194 6.566780 4.655634 3.121579 45 H 4.421378 8.664809 12.603435 6.928576 7.922141 46 H 4.892390 7.452197 10.082007 3.978140 6.234183 47 H 6.760357 10.823906 14.448643 8.405952 9.670290 48 H 7.097905 9.901166 12.328091 6.218780 8.363286 6 7 8 9 10 6 N 0.000000 7 N 5.203954 0.000000 8 N 7.028505 2.251491 0.000000 9 N 7.589587 10.927058 13.014393 0.000000 10 C 3.206153 2.955338 4.401938 10.344153 0.000000 11 C 2.479790 4.452506 5.824842 10.010165 1.553489 12 C 3.578277 2.420356 3.594054 10.432295 1.543457 13 C 4.636127 3.281042 4.147213 11.760328 1.526419 14 C 2.980711 5.377087 6.881301 10.012106 2.539390 15 C 1.295247 4.924603 6.456274 8.845376 2.526140 16 C 5.505318 4.074047 4.245519 12.877033 2.557949 17 C 5.434137 3.598494 4.517697 12.113569 2.540576 18 C 1.375802 6.064805 7.816793 6.845028 4.389793 19 C 6.826849 4.960204 4.705557 14.159875 3.846171 20 C 6.768928 4.565592 4.953598 13.457475 3.829727 21 C 6.083345 2.197314 1.321087 12.483867 3.520767 22 C 2.309349 6.452572 7.902795 7.752271 4.739253 23 C 7.345166 5.140498 5.021268 14.397332 4.310281 24 C 2.448499 6.838581 8.750984 5.378753 5.505861 25 C 6.509553 1.320303 1.352110 12.077392 4.057656 26 C 3.734542 7.966546 9.785652 4.820136 6.773422 27 C 2.820550 6.749159 8.844235 4.820512 5.594583 28 C 4.865296 8.865955 10.773581 3.501916 7.877825 29 C 4.202003 7.785703 9.923006 3.501749 6.886163 30 C 5.056047 8.788483 10.840429 2.586257 7.930801 31 C 6.448515 9.941905 12.019456 1.159565 9.250582 32 H 3.318610 4.916899 5.905595 10.905047 2.132823 33 H 3.018000 2.715250 4.196056 9.464817 2.150606 34 H 3.977838 3.295395 3.911182 11.034085 2.194111 35 H 2.727896 5.317446 7.084589 9.207608 2.809714 36 H 4.013346 5.451993 6.765723 10.959745 2.750785 37 H 3.219171 6.383882 7.831073 10.051013 3.485418 38 H 3.790121 2.022814 4.123747 9.716761 1.926986 39 H 5.191695 3.547343 4.890998 11.394912 2.708207 40 H 7.568735 5.763569 5.187623 15.010920 4.704396 41 H 7.498577 5.172826 5.592599 13.845866 4.699421 42 H 6.386839 3.221634 2.148615 13.041050 3.915778 43 H 3.348707 7.281856 8.626945 7.722482 5.747009 44 H 7.239605 2.096557 2.144263 12.325250 4.891238 45 H 4.094908 8.304111 9.957346 5.620079 7.044867 46 H 2.438928 6.065596 8.218468 5.636988 4.838880 47 H 5.828510 9.780636 11.619447 3.483766 8.844224 48 H 4.828559 7.985326 10.187761 3.483556 7.229826 11 12 13 14 15 11 C 0.000000 12 C 2.538279 0.000000 13 C 2.516098 2.524405 0.000000 14 C 1.526017 3.890810 3.054123 0.000000 15 C 1.500154 2.876369 3.848211 2.482216 0.000000 16 C 3.166332 3.065129 1.390048 3.838910 4.483978 17 C 3.538415 3.649101 1.392205 3.573094 4.871402 18 C 3.659983 4.400709 5.861057 4.259193 2.213810 19 C 4.436998 4.368968 2.443189 4.850103 5.816288 20 C 4.712471 4.803966 2.431742 4.633042 6.126274 21 C 4.793239 2.523257 3.432145 5.994423 5.376859 22 C 3.901948 4.473672 6.137169 4.769689 2.429281 23 C 5.049913 5.066338 2.783879 5.155922 6.497111 24 C 4.919832 5.544272 6.993920 5.289855 3.574053 25 C 5.581897 3.464025 3.998324 6.491618 6.157095 26 C 6.148100 6.641912 8.275842 6.581892 4.716048 27 C 5.193693 5.855513 7.017854 5.293066 4.109099 28 C 7.334743 7.787290 9.377829 7.640358 5.960095 29 C 6.552062 7.126030 8.283788 6.557421 5.490806 30 C 7.512327 8.003224 9.385707 7.633651 6.287951 31 C 8.884028 9.332742 10.683536 8.931520 7.696379 32 H 1.090418 2.802157 2.632059 2.152628 2.108913 33 H 2.846964 1.088501 3.443963 4.169268 2.625487 34 H 2.715769 1.085482 2.893254 4.193748 3.015114 35 H 2.153199 4.161217 3.517204 1.086993 2.720286 36 H 2.163796 4.222178 2.678755 1.088685 3.432347 37 H 2.157618 4.687470 3.994368 1.088450 2.727181 38 H 3.217847 2.427977 2.676908 3.756160 3.736626 39 H 3.718251 3.897208 2.125164 3.560889 4.885709 40 H 5.153940 5.039862 3.415770 5.640877 6.466005 41 H 5.587627 5.716930 3.413998 5.323682 6.974750 42 H 4.944648 2.859099 3.758274 6.230449 5.516780 43 H 4.933408 5.329758 7.130529 5.814566 3.485205 44 H 6.436100 4.443670 4.779953 7.212146 7.011177 45 H 6.334655 6.773641 8.533651 6.910541 4.843371 46 H 4.539810 5.299952 6.186299 4.506457 3.702072 47 H 8.272115 8.666216 10.353244 8.623413 6.853539 48 H 7.012048 7.590572 8.540710 6.864716 6.119592 16 17 18 19 20 16 C 0.000000 17 C 2.366260 0.000000 18 C 6.618889 6.743587 0.000000 19 C 1.380346 2.780320 7.973179 0.000000 20 C 2.749433 1.388168 8.081325 2.420966 0.000000 21 C 3.410764 4.182222 6.836627 4.138279 4.804073 22 C 6.631723 7.218613 1.368576 7.985682 8.492370 23 C 2.357779 2.379790 8.595313 1.383275 1.382085 24 C 7.887987 7.715248 1.466499 9.231319 9.083542 25 C 4.525752 4.135589 7.347429 5.119586 4.766207 26 C 9.090095 9.062554 2.502870 10.451016 10.430052 27 C 8.091885 7.500325 2.474429 9.379238 8.864555 28 C 10.282360 10.051921 3.768525 11.633218 11.429334 29 C 9.407745 8.663020 3.750569 10.676544 10.014244 30 C 10.429465 9.877697 4.258803 11.740390 11.245479 31 C 11.772342 11.092329 5.685475 13.067216 12.447939 32 H 2.762486 3.830824 4.305384 3.980707 4.797047 33 H 4.117811 4.453458 3.631026 5.440120 5.704010 34 H 2.948164 4.200767 4.651187 4.234478 5.202720 35 H 4.557806 3.782428 4.045017 5.573038 4.940563 36 H 3.381297 2.936641 5.318386 4.156245 3.786664 37 H 4.560109 4.568724 4.300796 5.513611 5.517178 38 H 3.949306 2.842513 4.895523 4.994759 4.151073 39 H 3.343298 1.079623 6.517518 3.859900 2.142466 40 H 2.146509 3.859153 8.637946 1.078886 3.402920 41 H 3.828910 2.159413 8.837444 3.391502 1.079592 42 H 3.353271 4.695450 7.065879 4.017498 5.210529 43 H 7.544069 8.250246 2.210291 8.889711 9.512424 44 H 5.393286 4.648549 8.085356 5.858485 5.160750 45 H 9.206276 9.448613 2.733142 10.574187 10.794252 46 H 7.338343 6.552767 2.660253 8.577066 7.901326 47 H 11.206770 11.074436 4.640916 12.568375 12.452180 48 H 9.750353 8.750791 4.615148 10.960726 10.063754 21 22 23 24 25 21 C 0.000000 22 C 6.794378 0.000000 23 C 4.761449 8.801034 0.000000 24 C 7.896400 2.531834 9.738135 0.000000 25 C 2.087147 7.657194 5.202296 8.122604 0.000000 26 C 8.912040 3.017880 11.033328 1.399100 9.211206 27 C 8.141511 3.764934 9.692196 1.398722 8.031971 28 C 9.995370 4.397608 12.129749 2.417550 10.092097 29 C 9.312506 4.943825 10.918380 2.418300 9.024079 30 C 10.181119 5.202204 12.082114 2.792497 10.010486 31 C 11.436390 6.605427 13.347031 4.219189 11.123805 32 H 4.767353 4.221318 4.829449 5.677519 5.908326 33 H 3.238320 3.780976 6.088320 4.662056 3.880037 34 H 2.642336 4.406318 5.187478 5.937520 4.126717 35 H 6.316094 4.846450 5.701642 4.826106 6.494157 36 H 5.972470 5.788610 4.296703 6.344174 6.424798 37 H 6.863824 4.692746 5.909592 5.329499 7.510079 38 H 3.744422 5.590427 5.040339 5.599565 3.221470 39 H 4.668070 7.182956 3.362987 7.318942 4.213312 40 H 4.589984 8.502922 2.156410 9.959656 5.817697 41 H 5.635158 9.353994 2.137022 9.740792 5.274021 42 H 1.077115 6.822364 4.895903 8.238482 3.143558 43 H 7.510343 1.076282 9.768393 2.937898 8.441037 44 H 3.128021 8.504409 5.727346 8.732614 1.077061 45 H 9.000532 2.719317 11.276713 2.156614 9.517926 46 H 7.565222 4.027254 8.792137 2.139464 7.353731 47 H 10.826331 5.055484 13.115515 3.397027 10.980781 48 H 9.686306 5.882192 11.069601 3.398077 9.185520 26 27 28 29 30 26 C 0.000000 27 C 2.409087 0.000000 28 C 1.381129 2.782168 0.000000 29 C 2.782962 1.382013 2.421636 0.000000 30 C 2.404926 2.404263 1.399008 1.397775 0.000000 31 C 3.708797 3.708969 2.447012 2.446710 1.426692 32 H 6.798950 6.118260 8.060074 7.492661 8.367447 33 H 5.702880 5.016059 6.812675 6.247266 7.051861 34 H 6.926191 6.456182 8.163865 7.768184 8.539977 35 H 6.178241 4.575602 7.103730 5.757288 6.927360 36 H 7.653999 6.268857 8.694867 7.498364 8.630579 37 H 6.517116 5.458913 7.590489 6.699537 7.673560 38 H 6.893227 5.304883 7.759300 6.383249 7.540512 39 H 8.694847 6.926436 9.576412 7.997107 9.269963 40 H 11.122610 10.213014 12.353198 11.537617 12.547790 41 H 11.112820 9.388763 12.037316 10.458730 11.743647 42 H 9.189153 8.637606 10.351361 9.863684 10.662763 43 H 2.908289 4.307747 4.241277 5.305488 5.281415 44 H 9.824022 8.502535 10.603583 9.386975 10.406291 45 H 1.080627 3.393992 2.125358 3.863527 3.378830 46 H 3.383118 1.079589 3.861669 2.140881 3.386999 47 H 2.140142 3.862376 1.080220 3.399780 2.152116 48 H 3.863307 2.141631 3.399934 1.080357 2.150849 31 32 33 34 35 31 C 0.000000 32 H 9.764175 0.000000 33 H 8.370125 3.318767 0.000000 34 H 9.909967 2.561310 1.772638 0.000000 35 H 8.162809 3.051400 4.246005 4.686545 0.000000 36 H 9.899764 2.502486 4.719848 4.512908 1.770738 37 H 8.970887 2.478190 4.894800 4.821658 1.768292 38 H 8.713368 4.021779 2.544922 3.482243 3.454396 39 H 10.416464 4.278496 4.487972 4.651810 3.448742 40 H 13.901054 4.516154 6.118425 4.701617 6.456066 41 H 12.881620 5.766059 6.551630 6.204166 5.486910 42 H 11.964013 4.685925 3.630334 2.540554 6.708131 43 H 6.614329 5.154682 4.596263 5.166210 5.904582 44 H 11.432357 6.842598 4.767221 5.174695 7.102938 45 H 4.570285 6.834524 5.858987 6.894109 6.664571 46 H 4.584599 5.546141 4.578375 5.999178 3.685735 47 H 2.667720 8.937571 7.673774 8.976737 8.131238 48 H 2.667347 8.015248 6.766812 8.330694 5.952920 36 37 38 39 40 36 H 0.000000 37 H 1.767693 0.000000 38 H 3.935352 4.792708 0.000000 39 H 3.061704 4.609043 2.381088 0.000000 40 H 4.977733 6.181759 5.966489 4.938706 0.000000 41 H 4.436611 6.201638 4.705817 2.493313 4.286128 42 H 6.206954 6.988947 4.556937 5.337557 4.233853 43 H 6.830304 5.665771 6.565512 8.234415 9.341150 44 H 7.102120 8.264603 3.738353 4.569107 6.585325 45 H 7.989539 6.769640 7.381969 9.192504 11.158735 46 H 5.410881 4.803178 4.449732 5.924759 9.460691 47 H 9.690128 8.521482 8.767000 10.624906 13.251728 48 H 7.718272 7.075733 6.508742 7.981331 11.877489 41 42 43 44 45 41 H 0.000000 42 H 6.127838 0.000000 43 H 10.392872 7.468860 0.000000 44 H 5.468302 4.156283 9.291931 0.000000 45 H 11.550390 9.158370 2.244356 10.207852 0.000000 46 H 8.378436 8.120508 4.776499 7.796931 4.282069 47 H 13.082083 11.137497 4.688858 11.499851 2.448300 48 H 10.402232 10.322508 6.323703 9.440402 4.943850 46 47 48 46 H 0.000000 47 H 4.941887 0.000000 48 H 2.473663 4.291316 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2900744 0.0620331 0.0603209 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30189 -24.91753 -24.90635 -19.32179 -14.58144 Alpha occ. eigenvalues -- -14.51919 -14.48881 -14.48706 -14.48132 -10.41114 Alpha occ. eigenvalues -- -10.40733 -10.39585 -10.38451 -10.38389 -10.36577 Alpha occ. eigenvalues -- -10.36428 -10.35819 -10.35811 -10.35743 -10.34881 Alpha occ. eigenvalues -- -10.34298 -10.33839 -10.33603 -10.33516 -10.33229 Alpha occ. eigenvalues -- -10.32916 -10.32822 -10.32785 -10.32394 -10.32210 Alpha occ. eigenvalues -- -10.29893 -8.08944 -6.02612 -6.02270 -6.02014 Alpha occ. eigenvalues -- -1.27589 -1.26837 -1.12756 -1.07203 -1.00706 Alpha occ. eigenvalues -- -0.94554 -0.94267 -0.90854 -0.90674 -0.88318 Alpha occ. eigenvalues -- -0.85353 -0.83441 -0.82493 -0.79832 -0.79150 Alpha occ. eigenvalues -- -0.79092 -0.77105 -0.75321 -0.69738 -0.68058 Alpha occ. eigenvalues -- -0.66310 -0.66207 -0.66102 -0.64910 -0.62972 Alpha occ. eigenvalues -- -0.62242 -0.60984 -0.58969 -0.58151 -0.56933 Alpha occ. eigenvalues -- -0.56382 -0.55854 -0.54290 -0.53810 -0.51992 Alpha occ. eigenvalues -- -0.51651 -0.50751 -0.49884 -0.49412 -0.49142 Alpha occ. eigenvalues -- -0.48435 -0.47780 -0.47029 -0.46732 -0.46074 Alpha occ. eigenvalues -- -0.45591 -0.45425 -0.45230 -0.44986 -0.44289 Alpha occ. eigenvalues -- -0.43288 -0.42216 -0.42033 -0.41143 -0.40936 Alpha occ. eigenvalues -- -0.39559 -0.39391 -0.38793 -0.38488 -0.38106 Alpha occ. eigenvalues -- -0.37964 -0.37799 -0.37484 -0.37098 -0.36497 Alpha occ. eigenvalues -- -0.35302 -0.34601 -0.32119 -0.31329 -0.31121 Alpha occ. eigenvalues -- -0.30826 -0.29863 -0.29392 -0.28966 -0.28572 Alpha occ. eigenvalues -- -0.27828 -0.26477 -0.24217 Alpha virt. eigenvalues -- -0.05810 -0.02302 -0.00978 -0.00668 0.00123 Alpha virt. eigenvalues -- 0.00648 0.02153 0.04222 0.04589 0.05287 Alpha virt. eigenvalues -- 0.09066 0.09559 0.10689 0.11519 0.11759 Alpha virt. eigenvalues -- 0.13044 0.13373 0.13900 0.14665 0.15319 Alpha virt. eigenvalues -- 0.15571 0.15854 0.16120 0.16535 0.17329 Alpha virt. eigenvalues -- 0.18015 0.18102 0.18347 0.19271 0.19316 Alpha virt. eigenvalues -- 0.19742 0.20517 0.21197 0.21745 0.22003 Alpha virt. eigenvalues -- 0.22618 0.22927 0.23304 0.24475 0.25422 Alpha virt. eigenvalues -- 0.26051 0.26421 0.26916 0.27904 0.28459 Alpha virt. eigenvalues -- 0.29949 0.30868 0.31174 0.31467 0.33252 Alpha virt. eigenvalues -- 0.33907 0.34305 0.35116 0.36255 0.37697 Alpha virt. eigenvalues -- 0.38690 0.39013 0.39732 0.41127 0.41314 Alpha virt. eigenvalues -- 0.44289 0.44628 0.44819 0.46203 0.49013 Alpha virt. eigenvalues -- 0.49603 0.50588 0.50769 0.51516 0.52458 Alpha virt. eigenvalues -- 0.52571 0.52685 0.53041 0.53726 0.54590 Alpha virt. eigenvalues -- 0.54775 0.55316 0.55525 0.55873 0.56874 Alpha virt. eigenvalues -- 0.57121 0.57871 0.58404 0.58986 0.59060 Alpha virt. eigenvalues -- 0.59129 0.59624 0.60125 0.60420 0.60958 Alpha virt. eigenvalues -- 0.61784 0.61860 0.62690 0.62900 0.63852 Alpha virt. eigenvalues -- 0.64227 0.65386 0.65953 0.66266 0.66597 Alpha virt. eigenvalues -- 0.66738 0.66977 0.67216 0.67656 0.68566 Alpha virt. eigenvalues -- 0.69414 0.70715 0.71739 0.72665 0.73407 Alpha virt. eigenvalues -- 0.73585 0.74353 0.75234 0.75778 0.76605 Alpha virt. eigenvalues -- 0.77432 0.78053 0.78956 0.79134 0.79517 Alpha virt. eigenvalues -- 0.79751 0.80106 0.80742 0.81453 0.81515 Alpha virt. eigenvalues -- 0.82715 0.83053 0.83430 0.83768 0.84081 Alpha virt. eigenvalues -- 0.84539 0.84807 0.85157 0.86328 0.86993 Alpha virt. eigenvalues -- 0.87543 0.87655 0.88521 0.88682 0.89105 Alpha virt. eigenvalues -- 0.89347 0.90413 0.90801 0.91119 0.91836 Alpha virt. eigenvalues -- 0.92761 0.94229 0.94446 0.95472 0.96195 Alpha virt. eigenvalues -- 0.96459 0.97264 0.98349 0.98475 0.99560 Alpha virt. eigenvalues -- 1.00477 1.00899 1.01443 1.02355 1.03068 Alpha virt. eigenvalues -- 1.04685 1.05003 1.06018 1.07717 1.09818 Alpha virt. eigenvalues -- 1.10536 1.12345 1.13005 1.14081 1.15018 Alpha virt. eigenvalues -- 1.15952 1.16586 1.17670 1.17818 1.18442 Alpha virt. eigenvalues -- 1.19579 1.20238 1.21799 1.22508 1.22986 Alpha virt. eigenvalues -- 1.23803 1.24181 1.25848 1.26081 1.27598 Alpha virt. eigenvalues -- 1.28427 1.29398 1.30981 1.31364 1.31908 Alpha virt. eigenvalues -- 1.32822 1.33383 1.34892 1.35661 1.36446 Alpha virt. eigenvalues -- 1.37002 1.37550 1.37637 1.38052 1.38642 Alpha virt. eigenvalues -- 1.38881 1.39319 1.39804 1.40500 1.41955 Alpha virt. eigenvalues -- 1.43726 1.43920 1.44216 1.45308 1.45883 Alpha virt. eigenvalues -- 1.47032 1.48324 1.49053 1.50089 1.50371 Alpha virt. eigenvalues -- 1.52000 1.52321 1.52910 1.54125 1.54802 Alpha virt. eigenvalues -- 1.57960 1.59651 1.61865 1.62326 1.63323 Alpha virt. eigenvalues -- 1.64640 1.66002 1.67867 1.69088 1.70690 Alpha virt. eigenvalues -- 1.72542 1.73835 1.75061 1.75167 1.75587 Alpha virt. eigenvalues -- 1.76679 1.77114 1.77389 1.78674 1.79989 Alpha virt. eigenvalues -- 1.80442 1.80888 1.81484 1.81714 1.82595 Alpha virt. eigenvalues -- 1.83196 1.83450 1.85121 1.86014 1.86299 Alpha virt. eigenvalues -- 1.87608 1.88734 1.89543 1.90207 1.91747 Alpha virt. eigenvalues -- 1.91947 1.92727 1.93027 1.93355 1.93550 Alpha virt. eigenvalues -- 1.93689 1.94387 1.95826 1.96118 1.96665 Alpha virt. eigenvalues -- 1.97026 1.97952 1.98392 1.99387 2.00348 Alpha virt. eigenvalues -- 2.00945 2.01388 2.02562 2.04340 2.05520 Alpha virt. eigenvalues -- 2.05628 2.05952 2.06642 2.06918 2.08291 Alpha virt. eigenvalues -- 2.09259 2.10071 2.10703 2.11350 2.12421 Alpha virt. eigenvalues -- 2.12861 2.13190 2.15260 2.15712 2.16506 Alpha virt. eigenvalues -- 2.18639 2.19242 2.21093 2.21995 2.22840 Alpha virt. eigenvalues -- 2.23930 2.24787 2.25020 2.25650 2.26062 Alpha virt. eigenvalues -- 2.26967 2.27625 2.27850 2.28880 2.29019 Alpha virt. eigenvalues -- 2.29920 2.31117 2.31246 2.33220 2.33418 Alpha virt. eigenvalues -- 2.35327 2.35571 2.36014 2.37351 2.38114 Alpha virt. eigenvalues -- 2.38995 2.40161 2.40483 2.41038 2.41573 Alpha virt. eigenvalues -- 2.42013 2.44231 2.45082 2.45465 2.46895 Alpha virt. eigenvalues -- 2.47657 2.48789 2.49133 2.49776 2.50397 Alpha virt. eigenvalues -- 2.50732 2.52728 2.53625 2.53928 2.55687 Alpha virt. eigenvalues -- 2.56664 2.57282 2.57926 2.58345 2.58367 Alpha virt. eigenvalues -- 2.59036 2.59503 2.60007 2.61042 2.61632 Alpha virt. eigenvalues -- 2.62141 2.64019 2.64183 2.65549 2.65969 Alpha virt. eigenvalues -- 2.67475 2.68526 2.68626 2.69093 2.69983 Alpha virt. eigenvalues -- 2.72208 2.73187 2.74754 2.76022 2.76328 Alpha virt. eigenvalues -- 2.76755 2.78059 2.79432 2.80006 2.82118 Alpha virt. eigenvalues -- 2.83164 2.83381 2.84153 2.86344 2.89133 Alpha virt. eigenvalues -- 2.89881 2.91555 2.91837 2.93227 2.94801 Alpha virt. eigenvalues -- 2.97563 2.97941 3.01533 3.04861 3.05179 Alpha virt. eigenvalues -- 3.05957 3.06739 3.09024 3.10293 3.12312 Alpha virt. eigenvalues -- 3.13961 3.18017 3.19083 3.19172 3.19559 Alpha virt. eigenvalues -- 3.24230 3.25935 3.26427 3.30795 3.31879 Alpha virt. eigenvalues -- 3.35599 3.36333 3.38756 3.40048 3.45783 Alpha virt. eigenvalues -- 3.46546 3.47267 3.47758 3.49959 3.51955 Alpha virt. eigenvalues -- 3.53539 3.56051 3.57139 3.77822 3.81231 Alpha virt. eigenvalues -- 3.83341 3.95575 4.02711 4.05349 4.07614 Alpha virt. eigenvalues -- 4.08726 4.09546 4.13365 4.14287 4.14891 Alpha virt. eigenvalues -- 4.17436 4.18272 4.22936 4.27784 4.31892 Alpha virt. eigenvalues -- 4.35686 4.36603 4.40845 4.41396 4.42714 Alpha virt. eigenvalues -- 4.43353 4.47914 4.51272 4.59870 4.62809 Alpha virt. eigenvalues -- 4.63275 4.75351 4.85967 4.89872 5.32040 Alpha virt. eigenvalues -- 5.76459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.341433 -0.000095 -0.000000 0.000052 0.000107 -0.087208 2 F -0.000095 9.112590 -0.000001 0.000017 -0.001453 -0.000001 3 F -0.000000 -0.000001 9.093299 0.000000 -0.000000 -0.000000 4 O 0.000052 0.000017 0.000000 8.223056 -0.005303 0.003227 5 N 0.000107 -0.001453 -0.000000 -0.005303 6.746133 0.000010 6 N -0.087208 -0.000001 -0.000000 0.003227 0.000010 6.893154 7 N -0.000002 -0.000006 -0.000000 -0.014402 0.263481 0.000002 8 N 0.000000 0.000022 -0.000000 -0.000011 -0.075833 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.004064 0.000509 0.000000 0.221663 -0.039515 -0.003857 11 C -0.062490 -0.006093 -0.000000 -0.063800 0.003815 -0.063455 12 C 0.003697 -0.001114 0.000000 -0.045893 0.240211 -0.003134 13 C -0.000249 -0.060323 0.000026 -0.056529 -0.012966 0.000015 14 C 0.003721 0.000090 -0.000000 -0.003341 -0.000092 -0.007235 15 C 0.299458 -0.000010 0.000000 -0.003695 0.000474 0.448584 16 C -0.000064 0.269107 0.003427 0.003393 -0.000647 -0.000001 17 C 0.000004 0.003029 0.003285 -0.007542 0.000741 0.000002 18 C -0.081470 -0.000000 -0.000000 0.000353 -0.000005 0.429249 19 C -0.000001 -0.038651 -0.038061 -0.000053 -0.000028 0.000000 20 C -0.000000 -0.000017 -0.041558 0.001015 0.000011 0.000000 21 C -0.000003 0.000707 0.000000 -0.000213 0.385249 -0.000000 22 C 0.317935 0.000000 0.000000 -0.000012 -0.000001 -0.113245 23 C -0.000000 0.002560 0.285845 -0.000017 0.000022 0.000000 24 C 0.003782 0.000000 -0.000000 0.000015 -0.000000 -0.066836 25 C 0.000000 -0.000002 -0.000000 0.000210 -0.105907 -0.000000 26 C 0.000267 0.000000 0.000000 0.000000 0.000000 0.005164 27 C 0.000160 -0.000000 0.000000 -0.000064 0.000000 -0.009596 28 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000119 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000841 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000013 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001137 0.012409 0.000000 0.003320 0.000027 0.003820 33 H -0.001988 0.000196 0.000000 -0.000415 -0.035482 0.001697 34 H 0.002402 0.010077 0.000000 0.003760 -0.031377 0.000182 35 H 0.000262 -0.000002 -0.000000 0.007829 -0.000002 0.008495 36 H -0.000170 0.000007 0.000000 -0.000472 -0.000001 0.000326 37 H 0.000870 -0.000000 0.000000 0.000227 0.000001 -0.000263 38 H 0.000008 0.000002 0.000000 0.287252 -0.007110 -0.000002 39 H -0.000000 -0.000021 -0.000023 0.019966 0.000061 -0.000000 40 H 0.000000 -0.000658 -0.001818 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001140 0.000004 -0.000001 0.000000 42 H -0.000000 0.001671 -0.000000 0.000001 -0.042783 0.000000 43 H -0.029851 0.000000 -0.000000 -0.000000 0.000000 0.004343 44 H 0.000000 -0.000000 0.000000 0.000004 0.005242 -0.000000 45 H -0.000016 0.000000 0.000000 0.000000 -0.000000 0.000015 46 H 0.000137 -0.000000 -0.000000 0.000267 -0.000000 0.018134 47 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000001 48 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000002 7 8 9 10 11 12 1 S -0.000002 0.000000 -0.000000 -0.004064 -0.062490 0.003697 2 F -0.000006 0.000022 0.000000 0.000509 -0.006093 -0.001114 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.014402 -0.000011 -0.000000 0.221663 -0.063800 -0.045893 5 N 0.263481 -0.075833 0.000000 -0.039515 0.003815 0.240211 6 N 0.000002 0.000000 -0.000000 -0.003857 -0.063455 -0.003134 7 N 6.829761 -0.064375 -0.000000 0.000706 0.000087 -0.058071 8 N -0.064375 6.754706 0.000000 -0.000146 0.000000 0.005878 9 N -0.000000 0.000000 6.715904 -0.000000 0.000000 0.000000 10 C 0.000706 -0.000146 -0.000000 4.969244 0.350547 0.335004 11 C 0.000087 0.000000 0.000000 0.350547 5.107346 -0.052288 12 C -0.058071 0.005878 0.000000 0.335004 -0.052288 5.024062 13 C -0.001890 -0.000772 0.000000 0.279011 -0.064617 -0.069953 14 C -0.000002 -0.000000 -0.000000 -0.043913 0.364342 0.005654 15 C -0.000020 -0.000000 0.000000 -0.041097 0.324167 -0.008607 16 C 0.000068 -0.000264 0.000000 -0.048367 0.000471 -0.005775 17 C 0.000929 -0.000143 -0.000000 -0.042028 -0.004249 0.004287 18 C 0.000000 -0.000000 -0.000000 0.000336 0.004613 -0.000152 19 C -0.000003 -0.000032 0.000000 0.005684 0.000098 -0.000187 20 C -0.000111 0.000023 0.000000 0.006137 -0.000075 -0.000107 21 C -0.104930 0.502107 0.000000 -0.002323 -0.000014 -0.036617 22 C 0.000000 -0.000000 -0.000000 0.000064 0.002807 -0.000298 23 C 0.000008 -0.000005 0.000000 -0.000074 0.000000 0.000005 24 C 0.000000 0.000000 0.000015 -0.000003 -0.000089 0.000011 25 C 0.460079 0.459152 0.000000 0.000508 0.000009 0.008553 26 C 0.000000 0.000000 -0.000098 -0.000000 0.000003 0.000000 27 C -0.000000 -0.000000 -0.000096 -0.000002 -0.000021 0.000000 28 C 0.000000 -0.000000 0.000043 -0.000000 -0.000000 -0.000000 29 C 0.000000 -0.000000 0.000037 0.000000 -0.000001 -0.000000 30 C 0.000000 0.000000 -0.102119 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.906275 0.000000 0.000000 0.000000 32 H 0.000007 -0.000000 -0.000000 -0.033063 0.379642 -0.005464 33 H 0.000168 -0.000216 -0.000000 -0.036357 -0.009058 0.375418 34 H 0.004156 0.000251 0.000000 -0.025931 -0.002265 0.366221 35 H 0.000001 0.000000 -0.000000 -0.007977 -0.033294 0.000257 36 H 0.000001 -0.000000 0.000000 -0.007178 -0.032258 0.000085 37 H 0.000000 0.000000 0.000000 0.004761 -0.030210 -0.000074 38 H 0.050034 0.000266 -0.000000 -0.030354 0.006834 -0.007925 39 H -0.000049 -0.000002 -0.000000 -0.013902 -0.000145 0.000574 40 H 0.000000 -0.000000 0.000000 -0.000090 0.000002 0.000001 41 H -0.000002 0.000000 0.000000 -0.000102 0.000001 0.000001 42 H 0.003198 -0.028912 0.000000 0.000014 0.000009 0.001329 43 H 0.000000 -0.000000 0.000000 0.000000 -0.000034 0.000001 44 H -0.048039 -0.041024 -0.000000 0.000007 0.000000 -0.000153 45 H -0.000000 0.000000 -0.000001 -0.000000 0.000000 0.000000 46 H 0.000000 0.000000 -0.000000 0.000001 -0.000075 -0.000000 47 H -0.000000 -0.000000 0.000548 -0.000000 0.000000 0.000000 48 H -0.000000 -0.000000 0.000540 -0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S -0.000249 0.003721 0.299458 -0.000064 0.000004 -0.081470 2 F -0.060323 0.000090 -0.000010 0.269107 0.003029 -0.000000 3 F 0.000026 -0.000000 0.000000 0.003427 0.003285 -0.000000 4 O -0.056529 -0.003341 -0.003695 0.003393 -0.007542 0.000353 5 N -0.012966 -0.000092 0.000474 -0.000647 0.000741 -0.000005 6 N 0.000015 -0.007235 0.448584 -0.000001 0.000002 0.429249 7 N -0.001890 -0.000002 -0.000020 0.000068 0.000929 0.000000 8 N -0.000772 -0.000000 -0.000000 -0.000264 -0.000143 -0.000000 9 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C 0.279011 -0.043913 -0.041097 -0.048367 -0.042028 0.000336 11 C -0.064617 0.364342 0.324167 0.000471 -0.004249 0.004613 12 C -0.069953 0.005654 -0.008607 -0.005775 0.004287 -0.000152 13 C 5.232382 -0.012345 0.005743 0.419172 0.506039 0.000012 14 C -0.012345 4.946868 -0.051367 -0.000975 0.000323 0.000277 15 C 0.005743 -0.051367 5.132813 0.000185 -0.000143 -0.059560 16 C 0.419172 -0.000975 0.000185 4.659081 -0.016412 -0.000000 17 C 0.506039 0.000323 -0.000143 -0.016412 4.939645 -0.000000 18 C 0.000012 0.000277 -0.059560 -0.000000 -0.000000 4.712556 19 C -0.076883 -0.000041 -0.000000 0.444811 -0.036432 0.000000 20 C -0.038745 -0.000054 0.000002 -0.034503 0.447201 -0.000000 21 C 0.003189 -0.000000 -0.000006 0.003693 -0.000172 0.000000 22 C -0.000001 -0.000067 -0.067960 0.000000 -0.000000 0.509292 23 C -0.029267 0.000018 0.000000 0.001351 -0.008929 0.000000 24 C -0.000000 -0.000002 0.014404 0.000000 -0.000000 0.337094 25 C 0.000843 0.000000 0.000000 0.000036 0.000852 -0.000000 26 C 0.000000 -0.000000 -0.000069 0.000000 -0.000000 -0.046869 27 C -0.000000 -0.000012 -0.000209 0.000000 0.000000 -0.039760 28 C -0.000000 -0.000000 0.000002 0.000000 0.000000 0.006746 29 C -0.000000 -0.000000 -0.000027 0.000000 0.000000 0.007220 30 C 0.000000 0.000000 0.000001 -0.000000 -0.000000 0.000769 31 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000002 32 H -0.011643 -0.032185 -0.034524 0.001583 0.000139 -0.000091 33 H 0.006395 -0.000170 0.004193 0.000140 -0.000084 0.001100 34 H -0.004767 -0.000053 0.000504 0.001575 -0.000516 -0.000013 35 H -0.000601 0.391554 -0.010702 -0.000022 0.000462 0.000121 36 H 0.008051 0.381197 0.005917 0.000602 0.001996 -0.000004 37 H 0.000067 0.384856 -0.001963 0.000045 0.000000 -0.000077 38 H -0.000241 -0.000039 0.000015 0.000110 0.000523 -0.000000 39 H -0.039856 0.000446 -0.000029 0.005424 0.369649 -0.000000 40 H 0.005610 0.000000 -0.000000 -0.028916 -0.000186 -0.000000 41 H 0.003970 -0.000001 -0.000000 0.000270 -0.031286 -0.000000 42 H -0.000035 -0.000000 0.000001 -0.000006 -0.000013 -0.000000 43 H -0.000000 0.000001 0.002338 -0.000000 0.000000 -0.004111 44 H 0.000011 0.000000 -0.000000 0.000001 0.000015 0.000000 45 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.011999 46 H 0.000000 0.000007 -0.000402 -0.000000 0.000000 -0.012245 47 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000182 48 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000179 19 20 21 22 23 24 1 S -0.000001 -0.000000 -0.000003 0.317935 -0.000000 0.003782 2 F -0.038651 -0.000017 0.000707 0.000000 0.002560 0.000000 3 F -0.038061 -0.041558 0.000000 0.000000 0.285845 -0.000000 4 O -0.000053 0.001015 -0.000213 -0.000012 -0.000017 0.000015 5 N -0.000028 0.000011 0.385249 -0.000001 0.000022 -0.000000 6 N 0.000000 0.000000 -0.000000 -0.113245 0.000000 -0.066836 7 N -0.000003 -0.000111 -0.104930 0.000000 0.000008 0.000000 8 N -0.000032 0.000023 0.502107 -0.000000 -0.000005 0.000000 9 N 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000015 10 C 0.005684 0.006137 -0.002323 0.000064 -0.000074 -0.000003 11 C 0.000098 -0.000075 -0.000014 0.002807 0.000000 -0.000089 12 C -0.000187 -0.000107 -0.036617 -0.000298 0.000005 0.000011 13 C -0.076883 -0.038745 0.003189 -0.000001 -0.029267 -0.000000 14 C -0.000041 -0.000054 -0.000000 -0.000067 0.000018 -0.000002 15 C -0.000000 0.000002 -0.000006 -0.067960 0.000000 0.014404 16 C 0.444811 -0.034503 0.003693 0.000000 0.001351 0.000000 17 C -0.036432 0.447201 -0.000172 -0.000000 -0.008929 -0.000000 18 C 0.000000 -0.000000 0.000000 0.509292 0.000000 0.337094 19 C 5.202510 -0.083366 0.000155 0.000000 0.453711 0.000000 20 C -0.083366 5.049055 0.000045 0.000000 0.503390 -0.000000 21 C 0.000155 0.000045 4.680476 0.000000 -0.000099 -0.000000 22 C 0.000000 0.000000 0.000000 5.423333 -0.000000 -0.072754 23 C 0.453711 0.503390 -0.000099 -0.000000 4.503183 -0.000000 24 C 0.000000 -0.000000 -0.000000 -0.072754 -0.000000 4.852681 25 C -0.000019 -0.000026 -0.121037 0.000000 -0.000000 0.000000 26 C -0.000000 -0.000000 0.000000 -0.020618 0.000000 0.538949 27 C -0.000000 0.000000 0.000000 0.012915 -0.000000 0.485530 28 C 0.000000 0.000000 0.000000 0.000124 -0.000000 -0.024874 29 C -0.000000 0.000000 0.000000 -0.000235 0.000000 -0.028310 30 C 0.000000 -0.000000 -0.000000 0.000004 0.000000 -0.023906 31 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.001330 32 H 0.000116 0.000034 -0.000016 0.000096 -0.000026 0.000003 33 H 0.000003 0.000002 0.002286 -0.000052 -0.000000 -0.000022 34 H 0.000322 0.000005 -0.002355 -0.000075 -0.000008 0.000000 35 H 0.000002 0.000005 -0.000000 0.000033 -0.000000 -0.000035 36 H -0.000141 0.000006 0.000000 0.000002 -0.000007 -0.000000 37 H -0.000001 0.000002 0.000000 -0.000052 -0.000000 0.000001 38 H 0.000007 -0.000085 0.001055 0.000002 -0.000006 -0.000001 39 H 0.000165 -0.028179 -0.000000 0.000000 0.003284 -0.000000 40 H 0.360484 0.005626 0.000008 0.000000 -0.029737 -0.000000 41 H 0.005860 0.371382 0.000000 0.000000 -0.035144 -0.000000 42 H -0.000031 0.000006 0.391821 -0.000000 -0.000005 -0.000000 43 H -0.000000 -0.000000 -0.000000 0.361538 0.000000 -0.007281 44 H 0.000000 0.000001 0.005919 -0.000000 -0.000000 0.000000 45 H -0.000000 -0.000000 -0.000000 0.004843 0.000000 -0.035174 46 H 0.000000 -0.000000 -0.000000 0.000710 0.000000 -0.042299 47 H -0.000000 0.000000 -0.000000 0.000006 0.000000 0.002973 48 H -0.000000 0.000000 -0.000000 0.000001 -0.000000 0.003225 25 26 27 28 29 30 1 S 0.000000 0.000267 0.000160 -0.000000 0.000019 -0.000001 2 F -0.000002 0.000000 -0.000000 -0.000000 -0.000000 0.000000 3 F -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000210 0.000000 -0.000064 -0.000000 -0.000000 0.000000 5 N -0.105907 0.000000 0.000000 0.000000 0.000000 -0.000000 6 N -0.000000 0.005164 -0.009596 -0.000119 0.000841 -0.000013 7 N 0.460079 0.000000 -0.000000 0.000000 0.000000 0.000000 8 N 0.459152 0.000000 -0.000000 -0.000000 -0.000000 0.000000 9 N 0.000000 -0.000098 -0.000096 0.000043 0.000037 -0.102119 10 C 0.000508 -0.000000 -0.000002 -0.000000 0.000000 0.000000 11 C 0.000009 0.000003 -0.000021 -0.000000 -0.000001 0.000000 12 C 0.008553 0.000000 0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000843 0.000000 -0.000000 -0.000000 -0.000000 0.000000 14 C 0.000000 -0.000000 -0.000012 -0.000000 -0.000000 0.000000 15 C 0.000000 -0.000069 -0.000209 0.000002 -0.000027 0.000001 16 C 0.000036 0.000000 0.000000 0.000000 0.000000 -0.000000 17 C 0.000852 -0.000000 0.000000 0.000000 0.000000 -0.000000 18 C -0.000000 -0.046869 -0.039760 0.006746 0.007220 0.000769 19 C -0.000019 -0.000000 -0.000000 0.000000 -0.000000 0.000000 20 C -0.000026 -0.000000 0.000000 0.000000 0.000000 -0.000000 21 C -0.121037 0.000000 0.000000 0.000000 0.000000 -0.000000 22 C 0.000000 -0.020618 0.012915 0.000124 -0.000235 0.000004 23 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 0.538949 0.485530 -0.024874 -0.028310 -0.023906 25 C 4.662371 -0.000000 0.000000 0.000000 -0.000000 -0.000000 26 C -0.000000 4.940892 -0.068086 0.512593 -0.048310 -0.038143 27 C 0.000000 -0.068086 4.984815 -0.047111 0.485819 -0.034762 28 C 0.000000 0.512593 -0.047111 4.832483 -0.030621 0.532743 29 C -0.000000 -0.048310 0.485819 -0.030621 4.860746 0.529684 30 C -0.000000 -0.038143 -0.034762 0.532743 0.529684 4.925941 31 C 0.000000 0.005144 0.004827 -0.039238 -0.039744 0.242090 32 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000113 -0.000001 -0.000002 -0.000000 0.000000 0.000000 34 H -0.000298 0.000000 0.000000 0.000000 -0.000000 -0.000000 35 H -0.000000 -0.000000 -0.000030 -0.000000 0.000001 0.000000 36 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 0.000001 0.000000 -0.000000 -0.000000 38 H -0.000358 -0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000019 0.000000 0.000000 0.000000 0.000000 -0.000000 40 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 42 H 0.005241 0.000000 0.000000 0.000000 0.000000 -0.000000 43 H 0.000000 0.002726 -0.000226 0.000113 0.000003 0.000000 44 H 0.403668 -0.000000 0.000000 -0.000000 -0.000000 0.000000 45 H -0.000000 0.372160 0.004933 -0.032714 0.000520 0.003713 46 H -0.000000 0.004902 0.374787 0.000453 -0.035065 0.003963 47 H 0.000000 -0.028134 0.000572 0.378252 0.004138 -0.040763 48 H 0.000000 0.000508 -0.028591 0.004211 0.378984 -0.041726 31 32 33 34 35 36 1 S -0.000000 -0.001137 -0.001988 0.002402 0.000262 -0.000170 2 F 0.000000 0.012409 0.000196 0.010077 -0.000002 0.000007 3 F 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 4 O -0.000000 0.003320 -0.000415 0.003760 0.007829 -0.000472 5 N -0.000000 0.000027 -0.035482 -0.031377 -0.000002 -0.000001 6 N -0.000000 0.003820 0.001697 0.000182 0.008495 0.000326 7 N -0.000000 0.000007 0.000168 0.004156 0.000001 0.000001 8 N -0.000000 -0.000000 -0.000216 0.000251 0.000000 -0.000000 9 N 0.906275 -0.000000 -0.000000 0.000000 -0.000000 0.000000 10 C 0.000000 -0.033063 -0.036357 -0.025931 -0.007977 -0.007178 11 C 0.000000 0.379642 -0.009058 -0.002265 -0.033294 -0.032258 12 C 0.000000 -0.005464 0.375418 0.366221 0.000257 0.000085 13 C 0.000000 -0.011643 0.006395 -0.004767 -0.000601 0.008051 14 C -0.000000 -0.032185 -0.000170 -0.000053 0.391554 0.381197 15 C 0.000000 -0.034524 0.004193 0.000504 -0.010702 0.005917 16 C 0.000000 0.001583 0.000140 0.001575 -0.000022 0.000602 17 C -0.000000 0.000139 -0.000084 -0.000516 0.000462 0.001996 18 C 0.000002 -0.000091 0.001100 -0.000013 0.000121 -0.000004 19 C 0.000000 0.000116 0.000003 0.000322 0.000002 -0.000141 20 C -0.000000 0.000034 0.000002 0.000005 0.000005 0.000006 21 C -0.000000 -0.000016 0.002286 -0.002355 -0.000000 0.000000 22 C -0.000000 0.000096 -0.000052 -0.000075 0.000033 0.000002 23 C 0.000000 -0.000026 -0.000000 -0.000008 -0.000000 -0.000007 24 C 0.001330 0.000003 -0.000022 0.000000 -0.000035 -0.000000 25 C 0.000000 0.000000 0.000113 -0.000298 -0.000000 -0.000000 26 C 0.005144 -0.000000 -0.000001 0.000000 -0.000000 0.000000 27 C 0.004827 0.000000 -0.000002 0.000000 -0.000030 0.000000 28 C -0.039238 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 C -0.039744 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.242090 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.674836 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.574600 0.000224 0.002620 0.004615 -0.002895 33 H -0.000000 0.000224 0.534393 -0.021056 0.000017 -0.000000 34 H -0.000000 0.002620 -0.021056 0.531276 -0.000002 -0.000002 35 H -0.000000 0.004615 0.000017 -0.000002 0.551272 -0.026673 36 H -0.000000 -0.002895 -0.000000 -0.000002 -0.026673 0.573029 37 H 0.000000 -0.004381 0.000001 -0.000009 -0.027568 -0.026647 38 H 0.000000 -0.000199 0.000530 0.000105 -0.000174 -0.000060 39 H 0.000000 -0.000018 -0.000022 -0.000036 0.000077 0.000044 40 H 0.000000 0.000005 -0.000000 -0.000001 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000003 42 H -0.000000 -0.000008 -0.000051 0.001861 0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000007 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000003 0.000005 -0.000000 -0.000000 45 H -0.000219 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000202 0.000000 0.000012 -0.000000 0.000283 -0.000000 47 H -0.006239 -0.000000 0.000000 -0.000000 0.000000 0.000000 48 H -0.006410 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.000870 0.000008 -0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000021 -0.000658 0.000001 0.001671 3 F 0.000000 0.000000 -0.000023 -0.001818 -0.001140 -0.000000 4 O 0.000227 0.287252 0.019966 0.000000 0.000004 0.000001 5 N 0.000001 -0.007110 0.000061 0.000000 -0.000001 -0.042783 6 N -0.000263 -0.000002 -0.000000 -0.000000 0.000000 0.000000 7 N 0.000000 0.050034 -0.000049 0.000000 -0.000002 0.003198 8 N 0.000000 0.000266 -0.000002 -0.000000 0.000000 -0.028912 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004761 -0.030354 -0.013902 -0.000090 -0.000102 0.000014 11 C -0.030210 0.006834 -0.000145 0.000002 0.000001 0.000009 12 C -0.000074 -0.007925 0.000574 0.000001 0.000001 0.001329 13 C 0.000067 -0.000241 -0.039856 0.005610 0.003970 -0.000035 14 C 0.384856 -0.000039 0.000446 0.000000 -0.000001 -0.000000 15 C -0.001963 0.000015 -0.000029 -0.000000 -0.000000 0.000001 16 C 0.000045 0.000110 0.005424 -0.028916 0.000270 -0.000006 17 C 0.000000 0.000523 0.369649 -0.000186 -0.031286 -0.000013 18 C -0.000077 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000165 0.360484 0.005860 -0.000031 20 C 0.000002 -0.000085 -0.028179 0.005626 0.371382 0.000006 21 C 0.000000 0.001055 -0.000000 0.000008 0.000000 0.391821 22 C -0.000052 0.000002 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000006 0.003284 -0.029737 -0.035144 -0.000005 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000358 0.000019 -0.000000 0.000000 0.005241 26 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 32 H -0.004381 -0.000199 -0.000018 0.000005 0.000000 -0.000008 33 H 0.000001 0.000530 -0.000022 -0.000000 -0.000000 -0.000051 34 H -0.000009 0.000105 -0.000036 -0.000001 -0.000000 0.001861 35 H -0.027568 -0.000174 0.000077 0.000000 -0.000000 0.000000 36 H -0.026647 -0.000060 0.000044 -0.000001 -0.000003 -0.000000 37 H 0.571679 0.000004 0.000009 -0.000000 0.000000 0.000000 38 H 0.000004 0.361653 -0.000223 -0.000000 0.000002 -0.000018 39 H 0.000009 -0.000223 0.547462 0.000010 -0.004965 0.000000 40 H -0.000000 -0.000000 0.000010 0.533868 -0.000114 0.000020 41 H 0.000000 0.000002 -0.004965 -0.000114 0.548755 -0.000000 42 H 0.000000 -0.000018 0.000000 0.000020 -0.000000 0.490247 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000030 -0.000003 -0.000000 -0.000000 -0.000117 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000002 0.000001 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.029851 0.000000 -0.000016 0.000137 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000267 -0.000000 -0.000000 5 N 0.000000 0.005242 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004343 -0.000000 0.000015 0.018134 0.000001 -0.000002 7 N 0.000000 -0.048039 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041024 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000548 0.000540 10 C 0.000000 0.000007 -0.000000 0.000001 -0.000000 -0.000000 11 C -0.000034 0.000000 0.000000 -0.000075 0.000000 0.000000 12 C 0.000001 -0.000153 0.000000 -0.000000 0.000000 0.000000 13 C -0.000000 0.000011 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000007 -0.000000 -0.000000 15 C 0.002338 -0.000000 0.000000 -0.000402 -0.000000 0.000000 16 C -0.000000 0.000001 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000015 -0.000000 0.000000 0.000000 0.000000 18 C -0.004111 0.000000 -0.011999 -0.012245 -0.000182 -0.000179 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000001 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005919 -0.000000 -0.000000 -0.000000 -0.000000 22 C 0.361538 -0.000000 0.004843 0.000710 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007281 0.000000 -0.035174 -0.042299 0.002973 0.003225 25 C 0.000000 0.403668 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002726 -0.000000 0.372160 0.004902 -0.028134 0.000508 27 C -0.000226 0.000000 0.004933 0.374787 0.000572 -0.028591 28 C 0.000113 -0.000000 -0.032714 0.000453 0.378252 0.004211 29 C 0.000003 -0.000000 0.000520 -0.035065 0.004138 0.378984 30 C 0.000000 0.000000 0.003713 0.003963 -0.040763 -0.041726 31 C 0.000000 0.000000 -0.000219 -0.000202 -0.006239 -0.006410 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000007 -0.000003 -0.000000 0.000012 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000283 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000030 -0.000000 0.000001 0.000000 0.000000 39 H 0.000000 -0.000003 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000117 -0.000000 -0.000000 -0.000000 0.000000 43 H 0.486513 -0.000000 0.002327 -0.000011 -0.000001 0.000000 44 H -0.000000 0.521146 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002327 -0.000000 0.561453 -0.000137 -0.004859 0.000015 46 H -0.000011 -0.000000 -0.000137 0.549887 0.000015 -0.004880 47 H -0.000001 -0.000000 -0.004859 0.000015 0.545685 -0.000137 48 H 0.000000 0.000000 0.000015 -0.004880 -0.000137 0.547487 Mulliken charges: 1 1 S 0.294496 2 F -0.304549 3 F -0.303282 4 O -0.573867 5 N -0.287078 6 N -0.462293 7 N -0.320783 8 N -0.510670 9 N -0.521048 10 C 0.206144 11 C -0.120262 12 C -0.075438 13 C 0.011148 14 C -0.327463 15 C 0.041587 16 C 0.321405 17 C -0.130985 18 C 0.246976 19 C -0.200001 20 C -0.157122 21 C 0.291074 22 C -0.358334 23 C 0.349945 24 C 0.061575 25 C 0.225991 26 C -0.132979 27 C -0.125790 28 C -0.093086 29 C -0.085700 30 C 0.042525 31 C 0.257550 32 H 0.142390 33 H 0.178099 34 H 0.163443 35 H 0.141796 36 H 0.125252 37 H 0.128723 38 H 0.338422 39 H 0.140282 40 H 0.155886 41 H 0.142512 42 H 0.176558 43 H 0.181621 44 H 0.153348 45 H 0.135140 46 H 0.141761 47 H 0.148127 48 H 0.146954 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.294496 2 F -0.304549 3 F -0.303282 4 O -0.235445 5 N -0.287078 6 N -0.462293 7 N -0.320783 8 N -0.510670 9 N -0.521048 10 C 0.206144 11 C 0.022128 12 C 0.266104 13 C 0.011148 14 C 0.068308 15 C 0.041587 16 C 0.321405 17 C 0.009297 18 C 0.246976 19 C -0.044114 20 C -0.014610 21 C 0.467632 22 C -0.176713 23 C 0.349945 24 C 0.061575 25 C 0.379339 26 C 0.002161 27 C 0.015971 28 C 0.055041 29 C 0.061254 30 C 0.042525 31 C 0.257550 Electronic spatial extent (au): = 17287.0298 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0440 Y= -3.1295 Z= 5.3676 Tot= 8.0029 Quadrupole moment (field-independent basis, Debye-Ang): XX= -253.2522 YY= -188.3510 ZZ= -164.7207 XY= -1.7907 XZ= 27.5441 YZ= -5.6053 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -51.1442 YY= 13.7570 ZZ= 37.3872 XY= -1.7907 XZ= 27.5441 YZ= -5.6053 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -610.4286 YYY= 18.2672 ZZZ= -35.6600 XYY= 10.5989 XXY= -124.3220 XXZ= 231.4957 XZZ= -28.0470 YZZ= 13.4865 YYZ= -36.5899 XYZ= 28.4418 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25794.0075 YYYY= -2622.8106 ZZZZ= -1984.8553 XXXY= -289.9518 XXXZ= 1814.3173 YYYX= 481.1912 YYYZ= 5.0231 ZZZX= 100.9145 ZZZY= 96.6631 XXYY= -3790.6587 XXZZ= -3433.2607 YYZZ= -785.1084 XXYZ= 43.8351 YYXZ= 73.6601 ZZXY= 19.6569 N-N= 3.115366753056D+03 E-N=-1.043435930793D+04 KE= 1.783950927282D+03 MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Jun 16 18:47:51 2023. Job cpu time: 2 days 5 hours 20 minutes 7.0 seconds. Elapsed time: 0 days 13 hours 21 minutes 2.4 seconds. File lengths (MBytes): RWF= 302 Int= 0 D2E= 0 Chk= 27 Scr= 1